Publications

2018

[864]  Pedram Razavi, James C. Greer, " Influence of surface stoichiometry and quantum confinement on the electronic structure of small diameter In x Ga 1-x As nanowires", Materials Chemistry and Physics, 206, 2018 , 35--39, Source
[863]  P.J. Ashton, A.M. Harte, S.B. Leen, " A strain-gradient", International Journal of Fatigue, 111, 2018 , 81--92, Source
[862]  Meriem El Ghachi, Nicole Howe, Chia-Ying Huang, Vincent Olieric, Rangana Warshamanage, Thierry Touze, Dietmar Weichert, Phillip J. Stansfeld, Meitian Wang, Fred Kerff, Martin Caffrey, " Crystal structure of undecaprenyl-pyrophosphate phosphatase and its role in peptidoglycan biosynthesis", Nature Communications, 9, 2018 , , Source
[861]  Ken O Connell, Florent Thiebaut, Ger Kelly, Andrew Cashman, " Development of a free heaving OWC model with non-linear PTO interaction", Renewable Energy, 117, 2018 , 108--115, Source
[860]  Goar Sanchez-Sanz, Cristina Trujillo, " Improvement of Anion Transport Systems by Modulation of Chalcogen Interactions: The influence of solvent", J. Phys. Chem. A, 122, 2018 , 1369--1377, Source

2017

[859]  Zongyuan Liu, Pablo Lustemberg, Ramon A. Gutierrez, John J. Carey, Robert M. Palomino, Mykhailo Vorokhta, David C. Grinter, Pedro J. Ramirez, Vladimir Matolin, Michael Nolan, M. Veronica Ganduglia-Pirovano, Sanjaya D. Senanayake, Jose A. Rodriguez, " In-Situ Investigation of Methane Dry Reforming on Metal/Ceria(111) Surfaces: Metal-Support Interactions and C-H Bond Activation at Low Temperature", Angewandte Chemie International Edition, 56, 2017 , 13041--13046, Source
[858]  Yang Li, Stephen J. Klippenstein, Chong-Wen Zhou, Henry J. Curran, " Theoretical Kinetics Analysis for H Atom Addition to 1,3-Butadiene and Related Reactions on the C4H7 Potential Energy Surface", J. Phys. Chem. A, 121, 2017 , 7433--7445, Source
[857]  Xue Yong, John S. Tse, Niall J. English, " optPBE-vdW density functional theory study of liquid water and pressure-induced structural evolution in ice Ih", Canadian Journal of Chemistry, 95, 2017 , 1205--1211, Source
[856]  Tomavs Puvcik, Pieter Groenemeijer, Anja T. Radler, Lars Tijssen, Grigory Nikulin, Andreas F. Prein, Erik van Meijgaard, Rowan Fealy, Daniela Jacob, Claas Teichmann, " Future Changes in European Severe Convection Environments in a Regional Climate Model Ensemble", Journal of Climate, 30, 2017 , 6771--6794, Source
[855]  Sebastian Knist, Klaus Goergen, Erasmo Buonomo, Ole Bossing Christensen, Augustin Colette, Rita M. Cardoso, Rowan Fealy, Jesus Fernandez, Markel Garcia-Diez, Daniela Jacob, Stergios Kartsios, Eleni Katragkou, Klaus Keuler, Stephanie Mayer, Erik van Meijgaard, Grigory Nikulin, Pedro M. M. Soares, Stefan Sobolowski, Gabriella Szepszo, Claas Teichmann, Robert Vautard, Kirsten Warrach-Sagi, Volker Wulfmeyer, Clemens Simmer, " Land-atmosphere coupling in EURO-CORDEX evaluation experiments", Journal of Geophysical Research: Atmospheres, 122, 2017 , 79--103, Source
[854]  Scott W. Piraino, Simon J. Furney, " Identification of coding and non-coding mutational hotspots in cancer genomes", BMC Genomics, 18, 2017 , 17, Source
[853]  Sateesh Bandaru, Niall English, Andrew Phillips, J. MacElroy, " Exploring Promising Catalysts for Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study", Catalysts, 7, 2017 , 140, Source
[852]  Sarah Guerin, Aimee Stapleton, Drahomir Chovan, Rabah Mouras, Matthew Gleeson, Cian McKeown, Mohamed Radzi Noor, Christophe Silien, Fernando M. F. Rhen, Andrei~L. Kholkin, Ning Liu, Tewfik Soulimane, Syed A. M. Tofail, Damien Thompson, " Control of piezoelectricity in amino acids by supramolecular packing", Nature Materials, 17, 2017 , 180--186, Source
[851]  S. Banerjee, C. H. Patterson, J. F. McGilp, " Group V adsorbate structures on vicinal Ge(001) surfaces determined from the optical spectrum", Applied Physics Letters, 110, 2017 , 233903, Source
[850]  Rui Martiniano, Lara M. Cassidy, Ros O'Maolduin, Russell McLaughlin, Nuno M. Silva, Licinio Manco, Daniel Fidalgo, Tania Pereira, Maria J. Coelho, Miguel Serra, Joachim Burger, Rui Parreira, Elena Moran, Antonio C. Valera, Eduardo Porfirio, Rui Boaventura, Ana M. Silva, Daniel G. Bradley, " The population genomics of archaeological transition in west Iberia: Investigation of ancient substructure using imputation and haplotype-based methods", PLOS Genetics, 13, 2017 , e1006852, Source
[849]  Raul A. Ortiz-Merino, Nurzhan Kuanyshev, Stephanie Braun-Galleani, Kevin P. Byrne, Danilo Porro, Paola Branduardi, Kenneth H. Wolfe, " Evolutionary restoration of fertility in an interspecies hybrid yeast", PLOS Biology, 15, 2017 , e2002128, Source
[848]  Prithwish K. Nandi, Niall J. English, Zdenek Futera, Antonio Benedetto, " Hydrogen-bond dynamics at the bio-water interface in hydrated proteins: a molecular-dynamics study", Phys. Chem. Chem. Phys., 19, 2017 , 318--329, Source
[847]  Phillip J Stansfeld, " Computational studies of membrane proteins: from sequence to structure to simulation", Current Opinion in Structural Biology, 45, 2017 , 133--141, Source
[846]  Peter Nirmalraj, Ronan Daly, Nazario Martin, Damien Thompson, " Motion of Fullerenes around Topological Defects on Metals: Implications for the Progress of Molecular Scale Devices", ACS Applied Materials & Interfaces, 9, 2017 , 7897--7902, Source
[845]  Peng Song, Damien Thompson, Harshini V. Annadata, Sarah Guerin, Kian Ping Loh, Christian A. Nijhuis, " Supramolecular Structure of the Monolayer Triggers Odd-Even Effects in the Tunneling Rates across Noncovalent Junctions on Graphene", The Journal of Physical Chemistry C, 121, 2017 , 4172--4180, Source
[844]  Paul Nolan, John O'Sullivan, Ray McGrath, " Impacts of climate change on mid-twenty-first-century rainfall in Ireland: a high-resolution regional climate model ensemble approach", International Journal of Climatology, 37, 2017 , 4347--4363, Source
[843]  Paul Mannion, Yasin Toparlar, Bert Blocken, Magdalena Hajdukiewicz, Thomas Andrianne, Eoghan Clifford, " Improving CFD prediction of drag on Paralympic tandem athletes: influence of grid resolution and turbulence model", Sports Engineering, , 2017 , , Source
[842]  Patrick Kelly, Niall Keely, Sandra Bright, Bassem Yassin, Gloria Ana, Darren Fayne, Daniela Zisterer, Mary Meegan, " Novel Selective Estrogen Receptor Ligand Conjugates Incorporating Endoxifen-Combretastatin and Cyclofenil-Combretastatin Hybrid Scaffolds: Synthesis and Biochemical Evaluation", Molecules, 22, 2017 , 1440, Source
[841]  Pankaj Kumar, Charles H. Patterson, " Dielectric Anisotropy of the ", Physical Review Letters, 118, 2017 , , Source
[840]  Niamh M. OBoyle, Irene Barrett, Lisa M. Greene, Miriam Carr, Darren Fayne, Brendan Twamley, Andrew J. S. Knox, Niall O. Keely, Daniela M. Zisterer, Mary J. Meegan, " Lead Optimization of Benzoxepin-Type Selective Estrogen Receptor (ER) Modulators and Downregulators with Subtype-Specific ER$upalpha$ and ER$upbeta$ Activity", Journal of Medicinal Chemistry, , 2017 , , Source
[839]  N. Moran, D. Pellegrino, J. K. Slingerland, G. Kells, " Parafermionic clock models and quantum resonance", Physical Review B, 95, 2017 , , Source
[838]  Michael O Riordan, Asaf Peer, Jonathan C. McKinney, " Blazar Variability from Turbulence in Jets Launched by Magnetically Arrested Accretion Flows", The Astrophysical Journal, 843, 2017 , 81, Source
[837]  Michael Martyn, Tuathan P. OShea, Emma Harris, Jeffrey Bamber, Stephen Gilroy, Mark J. Foley, " A Monte Carlo study of the effect of an ultrasound transducer on surface dose during intrafraction motion imaging for external beam radiation therapy", Medical Physics, 44, 2017 , 5020--5033, Source
[836]  Merid Legesse, Giorgos Fagas, Michael Nolan, " Modifying the band gap and optical properties of Germanium nanowires by surface termination", Applied Surface Science, 396, 2017 , 1155--1163, Source
[835]  Matteo Ravenna, Sergei Lebedev, " Bayesian inversion of surface-wave data for radial and azimuthal shear-wave anisotropy", Geophysical Journal International, 213, 2017 , 278--300, Source
[834]  Maria Stamenova, Razie Mohebbi, Jamileh Seyed-Yazdi, Ivan Rungger, Stefano Sanvito, " First-principles spin-transfer torque in ", Physical Review B, 95, 2017 , , Source
[833]  Marco Lauricella, Giovanni Ciccotti, Niall J. English, Baron Peters, Simone Meloni, " Mechanisms and Nucleation Rate of Methane Hydrate by Dynamical Nonequilibrium Molecular Dynamics", The Journal of Physical Chemistry C, 121, 2017 , 24223--24234, Source
[832]  Marco Fronzi, Michael Nolan, " Surface Modification of Perfect and Hydroxylated TiO2 Rutile (110) and Anatase (101) with Chromium Oxide Nanoclusters", ACS Omega, 2, 2017 , 6795--6808, Source
[831]  Maciej Wiktor, Dietmar Weichert, Nicole Howe, Chia-Ying Huang, Vincent Olieric, Coilin Boland, Jonathan Bailey, Lutz Vogeley, Phillip J. Stansfeld, Nienke Buddelmeijer, Meitian Wang, Martin Caffrey, " Structural insights into the mechanism of the membrane integral N-acyltransferase step in bacterial lipoprotein synthesis", Nature Communications, 8, 2017 , 15952, Source
[830]  M.C. Corbett, P.A. Sharos, M. Hardiman, C.T. McCarthy, " Numerical design and multi-objective optimisation of novel adhesively bonded joints employing interlocking surface morphology", International Journal of Adhesion and Adhesives, 78, 2017 , 111--120, Source
[829]  M. Stamenova, S. Sanvito, " Atomistic spin-dynamics", , book, 2017 , , Source
[828]  M. Chernyakova, Iu. Babyk, D. Malyshev, Ie. Vovk, S. Tsygankov, H. Takahashi, Ya. Fukazawa, " Study of orbital and superorbital variability of LSI $mathplus$61textdegree 303 with X-ray data", Monthly Notices of the Royal Astronomical Society, 470, 2017 , 1718--1728, Source
[827]  M. B. Rubin, P. Cardiff, " Advantages of formulating an evolution equation directly for elastic distortional deformation in finite deformation plasticity", Computational Mechanics, 60, 2017 , 703--707, Source
[826]  Liang Xu, Buyong Ma, Ruth Nussinov, Damien Thompson, " Familial Mutations May Switch Conformational Preferences in a-Synuclein Fibrils", ACS Chemical Neuroscience, 8, 2017 , 837--849, Source
[825]  L. Chiodo, T.E. Malliavin, L. Maragliano, G. Cottone, " A possible desensitized state conformation of the human a 7 nicotinic receptor: A molecular dynamics study", Biophysical Chemistry, 229, 2017 , 99--109, Source
[824]  Kishan Thodkar, Damien Thompson, Felix Lüönd, Lucas Moser, Frederic Overney, Laurent Marot, Christian Schönenberger, Blaise Jeanneret, Michel Calame, " Restoring the Electrical Properties of CVD Graphene via Physisorption of Molecular Adsorbates", ACS Applied Materials & Interfaces, 9, 2017 , 25014--25022, Source
[823]  K.C. Schwartzenberg, J.W.J. Hamilton, A.K. Lucid, E. Weitz, J. Notestein, M. Nolan, J.A. Byrne, K.A. Gray, " Multifunctional photo/thermal catalysts for the reduction of carbon dioxide", Catalysis Today, 280, 2017 , 65--73, Source
[822]  Jose Julio Gutierrez Moreno, Michael Nolan, " Ab Initio Study of the Atomic Level Structure of the Rutile TiO2(110)-Titanium Nitride (TiN) Interface", ACS Applied Materials & Interfaces, 9, 2017 , 38089--38100, Source
[821]  John J. Carey, Michael Nolan, " Influence of trivalent doping on point and Frenkel defect formation in bulk chromium (III) oxide", Solid State Ionics, 307, 2017 , 51--64, Source
[820]  John J. Carey, M. Nolan, " Enhancing the oxygen vacancy formation and migration in bulk chromium(iii) oxide by alkali metal doping: a change from isotropic to anisotropic oxygen diffusion", J. Mater. Chem. A, 5, 2017 , 15613--15630, Source
[819]  John J Carey, Michael Nolan, " Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism", Journal of Physics: Condensed Matter, 29, 2017 , 415501, Source
[818]  John Bugler, Jennifer Power, Henry J. Curran, " A theoretical study of cyclic ether formation reactions", Proceedings of the Combustion Institute, 36, 2017 , 161--167, Source
[817]  Joanne Comer, Agnieszka Indiana Olbert, Stephen Nash, Michael Hartnett, " Development of high-resolution multi-scale modelling system for simulation of coastal-fluvial urban flooding", Natural Hazards and Earth System Sciences, 17, 2017 , 205--224, Source
[816]  Janet E. Del Bene, Ibon Alkorta, Jose Elguero, Goar Sanchez-Sanz, " Lone-Pair Hole on P: P$cdotp$$cdotp$$cdotp$N Pnicogen Bonds Assisted by Halogen Bonds", J. Phys. Chem. A, 121, 2017 , 1362--1370, Source
[815]  James P. Gleeson, Rick Durrett, " Temporal profiles of avalanches on networks", Nature Communications, 8, 2017 , , Source
[814]  Jacopo Simoni, Maria Stamenova, Stefano Sanvito, " Ultrafast demagnetizing fields from first principles", Physical Review B, 95, 2017 , , Source
[813]  Jacopo Simoni, Maria Stamenova, Stefano Sanvito, " Ab initio", Physical Review B, 96, 2017 , , Source
[812]  J. Würmel, J. M. Simmie, " H-Atom Abstraction Reactions by Ground-State Ozone from Saturated Oxygenates", J. Phys. Chem. A, 121, 2017 , 8053--8060, Source
[811]  Huiqing Song, Daniel Laudenschleger, John J. Carey, Holger Ruland, Michael Nolan, Martin Muhler, " Spinel-Structured ZnCr2O4 with Excess Zn Is the Active ZnO/Cr2O3 Catalyst for High-Temperature Methanol Synthesis", ACS Catalysis, 7, 2017 , 7610--7622, Source
[810]  Guiyeom Kang, Claudio Marquez, Ana Barat, Annette T. Byrne, Jochen H.M. Prehn, Joan Sorribes, Eduardo Cesar, " Colorectal tumour simulation using agent based modelling and high performance computing", Future Generation Computer Systems, 67, 2017 , 397--408, Source
[809]  Gokaran Shukla, Thomas Archer, Stefano Sanvito, " HfO2", Physical Review B, 95, 2017 , , Source
[808]  Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, " Theoretical Study of Intramolecular Interactions in Peri-Substituted Naphthalenes: Chalcogen and Hydrogen Bonds", Molecules, 22, 2017 , 227, Source
[807]  Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Modulation of in:out and out:out conformations in [X.X'.X''] phosphatranes by Lewis acids", Phys. Chem. Chem. Phys., 19, 2017 , 20647--20656, Source
[806]  Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-naphthalene Derivatives", J. Phys. Chem. A, 121, 2017 , 8995--9003, Source
[805]  Giuseppe Giorgi, John V. Ringwood, " Nonlinear Froude-Krylov and viscous drag representations for wave energy converters in the computation/fidelity continuum", Ocean Engineering, 141, 2017 , 164--175, Source
[804]  Giovanni B. Brandani, Steven J. Vance, Marieke Schor, Alan Cooper, Malcolm W. Kennedy, Brian O. Smith, Cait E. MacPhee, David L. Cheung, " Adsorption of the natural protein surfactant Rsn-2 onto liquid interfaces", Phys. Chem. Chem. Phys., 19, 2017 , 8584--8594, Source
[803]  Frederic Dias, Emiliano Renzi, Sarah Gallagher, Dripta Sarkar, Yanji Wei, Thomas Abadie, Cathal Cummins, Ashkan Rafiee, " Analytical and computational modelling for wave energy systems: the example of oscillating wave surge converters", Acta Mechanica Sinica, 33, 2017 , 647--662, Source
[802]  Francesco Manoni, Umar Farid, Cristina Trujillo, Stephen J. Connon, " Catalytic asymmetric Tamura cycloadditions involving nitroalkenes", Org. Biomol. Chem., 15, 2017 , 1463--1474, Source
[801]  Fedwa El-Mellouhi, Akinlolu Akande, Carlo Motta, Sergey N. Rashkeev, Golibjon Berdiyorov, Mohamed El-Amine Madjet, Asma Marzouk, El Tayeb Bentria, Stefano Sanvito, Sabre Kais, Fahhad H. Alharbi, " Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4", ChemSusChem, 10, 2017 , 1931--1942, Source
[800]  Farzan Gity, Lida Ansari, Martin Lanius, Peter Schüffelgen, Gregor Mussler, Detlev Grützmacher, J. C. Greer, " Reinventing solid state electronics: Harnessing quantum confinement in bismuth thin films", Applied Physics Letters, 110, 2017 , 093111, Source
[799]  Eoin McEvoy, Vikram S. Deshpande, Patrick McGarry, " Free energy analysis of cell spreading", Journal of the Mechanical Behavior of Biomedical Materials, 74, 2017 , 283--295, Source
[798]  Emily Gleeson, Sarah Gallagher, Colm Clancy, Frederic Dias, " NAO and extreme ocean states in the Northeast Atlantic Ocean", Advances in Science and Research, 14, 2017 , 23--33, Source
[797]  Edmund Gilbert, Shai Carmi, Sean Ennis, James F. Wilson, Gianpiero L. Cavalleri, " Genomic insights into the population structure and history of the Irish Travellers", Scientific Reports, 7, 2017 , 42187, Source
[796]  Donnacha J. McGrath, Anja Lena Thiebes, Christian G. Cornelissen, Mary B. OShea, Barry OBrien, Stefan Jockenhoevel, Mark Bruzzi, Peter E. McHugh, " An ovine in vivo framework for tracheobronchial stent analysis", Biomechanics and Modeling in Mechanobiology, 16, 2017 , 1535--1553, Source
[795]  Dawn E. Barry, Chris S. Hawes, Joseph P. Byrne, Bjorn la Cour Poulsen, Manuel Ruether, John E. O'Brien, Thorfinnur Gunnlaugsson, " A folded [2 texttimes 2] metallo-supramolecular grid from a bis-tridentate (1", Dalton Trans., 46, 2017 , 6464--6472, Source
[794]  David L. Cheung, " Adsorption and conformations of lysozyme and $upalpha$-lactalbumin at a water-octane interface", The Journal of Chemical Physics, 147, 2017 , 195101, Source
[793]  Darren Crowe, Alan Nicholson, Adrienne Fleming, Ed Carey, Goar Sanchez-Sanz, Fintan Kelleher, " Conformational studies of Gram-negative bacterial quorum sensing 3-oxo N -acyl homoserine lactone molecules", Bioorganic & Medicinal Chemistry, 25, 2017 , 4285--4296, Source
[792]  Daohai Li, Apostolos A. Christou, " Secular resonances between bodies on close orbits II: prograde and retrograde orbits for irregular satellites", Celestial Mechanics and Dynamical Astronomy, 129, 2017 , 1--23, Source
[791]  D. Schwörer, N.R. Walkden, H. Leggate, B.D. Dudson, F. Militello, T. Downes, M.M. Turner, " Influence of plasma background including neutrals on scrape-off layer filaments using 3D simulations", Nuclear Materials and Energy, 12, 2017 , 825--830, Source
[790]  Colm P. Coughlan, Rachael E. Ainsworth, Jochen Eislöffel, Matthias Hoeft, Alexander Drabent, Anna M. M. Scaife, Tom P. Ray, Martin E. Bell, Jess W. Broderick, Stephane Corbel, Jean-Mathias Griessmeier, Alexander J. van der Horst, Joeri van Leeuwen, Sera Markoff, Malgorzata Pietka, Adam J. Stewart, Ralph A. M. J. Wijers, Philippe Zarka, " A LOFAR DETECTION OF THE LOW-MASS YOUNG STAR T TAU AT 149 MHz", The Astrophysical Journal, 834, 2017 , 206, Source
[789]  Ciaran Lyons, Neelima Rathi, Pratibha Dev, Owen Byrne, Praveen K. Surolia, Pathik Maji, J. M. D. MacElroy, Aswani Yella, Michael Grätzel, Edmond Magner, Niall J. English, K. Ravindranathan Thampi, " Organic Dyes Containing Coplanar Dihexyl-Substituted Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells", International Journal of Photoenergy, 2017, 2017 , 1--14, Source
[788]  Ciaran Dolan, Aisling Byrne, Conor Long, Krzysztof Czamara, Agnieszka Kaczor, Malgorzata Baranska, Tia E. Keyes, " Polypyridyl substituted BODIPY derivatives$mathsemicolon$ water switchable imaging probes that exhibit halogen substituent dependent localisation in live cells", RSC Adv., 7, 2017 , 43743--43754, Source
[787]  Chong-Wen Zhou, John M. Simmie, Kieran P. Somers, C. Franklin Goldsmith, Henry J. Curran, " Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by3O2$mathsemicolon$ Implications for Combustion Modeling and Simulation", J. Phys. Chem. A, 121, 2017 , 1890--1899, Source
[786]  Charley G. P. McCarthy, David A. Fitzpatrick, " Phylogenomic Reconstruction of the Oomycete Phylogeny Derived from 37 Genomes", mSphere, 2, 2017 , e00095--17, Source
[785]  Cathal T. Leahy, Adam Kells, Gerhard Hummer, Nicolae-Viorel Buchete, Edina Rosta, " Peptide dimerization-dissociation rates from replica exchange molecular dynamics", The Journal of Chemical Physics, 147, 2017 , 152725, Source
[784]  Cathal O Broin, L A A Nikolopoulos, " R-matrix-incorporating-time theory of one-electron atomic and molecular systems in intense laser fields", Journal of Physics B: Atomic, 50, 2017 , 033001, Source
[783]  C. Conway, J. P. McGarry, E. R. Edelman, P. E. McHugh, " Numerical Simulation of Stent Angioplasty with Predilation: An Investigation into Lesion Constitutive Representation and Calcification Influence", Annals of Biomedical Engineering, 45, 2017 , 2244--2252, Source
[782]  Brian Hand, Ger Kelly, Andrew Cashman, " Numerical simulation of a vertical axis wind turbine airfoil experiencing dynamic stall at high Reynolds numbers", Computers & Fluids, 149, 2017 , 12--30, Source
[781]  Bartosz Ro.zycki, Pierre-Andre Cazade, Shane O'Mahony, Damien Thompson, Marek Cieplak, " The length but not the sequence of peptide linker modules exerts the primary influence on the conformations of protein domains in cellulosome multi-enzyme complexes", Phys. Chem. Chem. Phys., 19, 2017 , 21414--21425, Source
[780]  Aoife Flood, Cristina Trujillo, Goar Sanchez-Sanz, Brendan Kelly, Carolina Muguruza, Luis F. Callado, Isabel Rozas, " Thiophene/thiazole-benzene replacement on guanidine derivatives targeting $upalpha$ 2 -Adrenoceptors", European Journal of Medicinal Chemistry, 138, 2017 , 38--50, Source
[779]  Andrzej A. Zdziarski, Denys Malyshev, Maria Chernyakova, Guy G. Pooley, " High-energy gamma-rays from Cyg X-1", Monthly Notices of the Royal Astronomical Society, 471, 2017 , 3657--3667, Source
[778]  Alessandro Lunghi, Federico Totti, Stefano Sanvito, Roberta Sessoli, " Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets", Chemical Science, 8, 2017 , 6051--6059, Source
[777]  Alessandro Lunghi, Federico Totti, Roberta Sessoli, Stefano Sanvito, " The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets", Nature Communications, 8, 2017 , 14620, Source
[776]  Ahmed Al-Sabi, Declan Daly, Patrick Hoefer, Gemma K. Kinsella, Charles Metais, Mark Pickering, Caroline Herron, Seshu Kumar Kaza, Kieran Nolan, J. Oliver Dolly, " A Rational Design of a Selective Inhibitor for Kv1.1 Channels Prevalent in Demyelinated Nerves That Improves Their Impaired Axonal Conduction", Journal of Medicinal Chemistry, 60, 2017 , 2245--2256, Source
[775]  Abhishek Kumar Srivastava, Juie Shetye, Krzysztof Murawski, John Gerard Doyle, Marco Stangalini, Eamon Scullion, Tom Ray, Dariusz Patryk Wojcik, Bhola N. Dwivedi, " High-frequency torsional Alfven waves as an energy source for coronal heating", Scientific Reports, 7, 2017 , 43147, Source
[774]  A. Reid, V. Henriques, M. Mathioudakis, J. G. Doyle, T. Ray, " Chromospheric Inversions of a Micro-flaring Region", The Astrophysical Journal, 845, 2017 , 100, Source
[773]  A K Lucid, G W Watson, " The importance of polarizability in the modeling of ionic diffusion in ceria", IOP Conference Series: Materials Science and Engineering, 169, 2017 , 012002, Source

2016

[772]  Wolfgang Walther, Oyinlola Dada, Cillian OBeirne, Ingo Ott, Goar Sanchez-Sanz, Claudia Schmidt, Carsta Werner, Xiangming Zhu, Matthias Tacke, " In Vitro and In Vivo Investigations into the Carbene Gold Chloride and Thioglucoside Anticancer Drug Candidates NHC-AuCl and NHC-AuSR", Letters in Drug Design & Discovery, 14, 2016 , 125--134, Source
[771]  Victor M. Sanchez-Cartagena, Antonio Toral, " Abu-MaTran at WMT 2016 Translation Task: Deep Learning, Morphological Segmentation and Tuning on Character Sequences", Proceedings of the First Conference on Machine Translation, book, 2016 , , Source
[770]  Veselin G. Filev, Denjoe OConnor, " A computer test of holographic flavour dynamics", Journal of High Energy Physics, 2016, 2016 , , Source
[769]  TengQi Ye, Tianchun Wang, Kevin McGuinness, Yu Guo, Cathal Gurrin, " Learning Multiple Views with Orthogonal Denoising Autoencoders", MultiMedia Modeling, book, 2016 , 313--324, Source
[768]  Subhayan Roychoudhury, Carlo Motta, Stefano Sanvito, " Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory", Physical Review B, 93, 2016 , , Source
[767]  Stefaan W. Verbruggen, Ted J. Vaughan, Laoise M. McNamara, " Mechanisms of osteocyte stimulation in osteoporosis", Journal of the Mechanical Behavior of Biomedical Materials, 62, 2016 , 158--168, Source
[766]  Sean J. Delaney, Gareth S. OBrien, Ruairi Short, Gilles Civario, " Tilted transverse isotropic reverse time migration with angle gathers: Implementation and efficiency", GEOPHYSICS, 81, 2016 , S419--S432, Source
[765]  Sarah Gallagher, Roxana Tiron, Eoin Whelan, Emily Gleeson, Frederic Dias, Ray McGrath, " The nearshore wind and wave energy potential of Ireland: A high resolution assessment of availability and accessibility", Renewable Energy, 88, 2016 , 494--516, Source
[764]  Sarah Gallagher, Emily Gleeson, Roxana Tiron, Ray McGrath, Frederic Dias, " Wave climate projections for Ireland for the end of the 21st century including analysis of EC-Earth winds over the North Atlantic Ocean", International Journal of Climatology, 36, 2016 , 4592--4607, Source
[763]  Sarah Gallagher, Emily Gleeson, Roxana Tiron, Ray McGrath, Frederic Dias, " Twenty-first century wave climate projections for Ireland and surface winds in the North Atlantic Ocean", Advances in Science and Research, 13, 2016 , 75--80, Source
[762]  S.-H. Park, G. Tsiropoula, I. Kontogiannis, K. Tziotziou, E. Scullion, J. G. Doyle, " First simultaneous SST/CRISP and IRIS observations of a small-scale quiet Sun vortex", Astronomy & Astrophysics, 586, 2016 , A25, Source
[761]  Rui Martiniano, Anwen Caffell, Malin Holst, Kurt Hunter-Mann, Janet Montgomery, Gundula Müldner, Russell L. McLaughlin, Matthew D. Teasdale, Wouter van Rheenen, Jan H. Veldink, Leonard H. van den Berg, Orla Hardiman, Maureen Carroll, Steve Roskams, John Oxley, Colleen Morgan, Mark G. Thomas, Ian Barnes, Christine McDonnell, Matthew J. Collins, Daniel G. Bradley, " Genomic signals of migration and continuity in Britain before the Anglo-Saxons", Nature Communications, 7, 2016 , 10326, Source
[760]  Ruben De Bruycker, Hans-Heinrich Carstensen, Marie-Franccoise Reyniers, Guy B. Marin, John M. Simmie, Kevin M. Van Geem, " An experimental and kinetic modeling study of $upgamma$-valerolactone pyrolysis", Combustion and Flame, 164, 2016 , 183--200, Source
[759]  Rachel M. Mulungye, Dan Lucas, Miguel D. Bustamante, " Atypical late-time singular regimes accurately diagnosed in stagnation-point-type solutions of 3D Euler flows", Journal of Fluid Mechanics, 788, 2016 , , Source
[758]  R. Benchamekh, S. Schulz, E. P. O'Reilly, " Theoretical analysis of influence of random alloy fluctuations on the optoelectronic properties of site-controlled (111)-oriented InGaAs/GaAs quantum dots", Physical Review B, 94, 2016 , , Source
[757]  Quentin Pelletier, Darina B. Murray, Tim Persoons, " Unsteady natural convection heat transfer from a pair of vertically aligned horizontal cylinders", International Journal of Heat and Mass Transfer, 95, 2016 , 693--708, Source
[756]  Peter Nirmalraj, Damien Thompson, Christos Dimitrakopoulos, Bernd Gotsmann, Dumitru Dumcenco, Andras Kis, Heike Riel, " A robust molecular probe for AAngstrom-scale analytics in liquids", Nature Communications, 7, 2016 , 12403, Source
[755]  Pauric Bannigan, Jacek Zeglinski, Matteo Lusi, John OBrien, Sarah P. Hudson, " Investigation into the Solid and Solution Properties of Known and Novel Polymorphs of the Antimicrobial Molecule Clofazimine", Crystal Growth & Design, 16, 2016 , 7240--7250, Source
[754]  Paolo Marracino, Micaela Liberti, Erika Trapani, Christian Burnham, Massimiliano Avena, Jose-Antonio Garate, Francesca Apollonio, Niall English, " Human Aquaporin 4 Gating Dynamics under Perpendicularly-Oriented Electric-Field Impulses: A Molecular Dynamics Study", International Journal of Molecular Sciences, 17, 2016 , 1133, Source
[753]  P. Cardiff, vZ. Tukovic, P. De Jaeger, M. Clancy, A. Ivankovic, " A Lagrangian cell-centred finite volume method for metal forming simulation", International Journal for Numerical Methods in Engineering, 109, 2016 , 1777--1803, Source
[752]  P. Cardiff, vZ. Tukovic, H. Jasak, A. Ivankovic, " A block-coupled Finite Volume methodology for linear elasticity and unstructured meshes", Computers & Structures, 175, 2016 , 100--122, Source
[751]  Nina Iren Kristiansen, Delia Arnold, Christian Maurer, Julius Vira, Razvan Ruadulescu, Damien Martin, Andreas Stohl, Kerstin Stebel, Mikhail Sofiev, Colin O'Dowd, Gerhard Wotawa, " Improving Model Simulations of Volcanic Emission Clouds and Assessing Model Uncertainties", Natural Hazard Uncertainty Assessment, book, 2016 , 105--124, Source
[750]  Niall J. English, Jose-A. Garate, " Near-microsecond human aquaporin 4 gating dynamics in static and alternating external electric fields: Non-equilibrium molecular dynamics", The Journal of Chemical Physics, 145, 2016 , 085102, Source
[749]  Ming Li, Richard A. Barrett, Stephen Scully, Noel M. Harrison, Sean B. Leen, Padraic E. ODonoghue, " Cyclic plasticity of welded P91 material for simple and complex power plant connections", International Journal of Fatigue, 87, 2016 , 391--404, Source
[748]  Mikael Fremling, " Success and failure of the plasma analogy for Laughlin states on a torus", Journal of Physics A: Mathematical and Theoretical, 50, 2016 , 015201, Source
[747]  Michele Buzzicotti, Brendan P. Murray, Luca Biferale, Miguel D. Bustamante, " Phase and precession evolution in the Burgers equation", The European Physical Journal E, 39, 2016 , , Source
[746]  Michael Nolan, N. Aaron. Deskins, Kevin C. Schwartzenberg, Kimberly A. Gray, " Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm", The Journal of Physical Chemistry C, 120, 2016 , 1808--1815, Source
[745]  Michael Nolan, M.Veronica Ganduglia-Pirovano, " Enhanced oxidation activity from modified ceria: MnO x -ceria", Applied Catalysis B: Environmental, 197, 2016 , 313--323, Source
[744]  Michael Nolan, Anna Iwaszuk, Aoife K. Lucid, John J. Carey, Marco Fronzi, " Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2", Advanced Materials, 28, 2016 , 5425--5446, Source
[743]  Melissabye Gunnoo, Pierre-Andre Cazade, Albert Galera-Prat, Michael A. Nash, Mirjam Czjzek, Marek Cieplak, Beatriz Alvarez, Marina Aguilar, Alon Karpol, Hermann Gaub, Mariano Carrion-Vazquez, Edward A. Bayer, Damien Thompson, " Nanoscale Engineering of Designer Cellulosomes", Advanced Materials, 28, 2016 , 5619--5647, Source
[742]  Maria Stamenova, Jacopo Simoni, Stefano Sanvito, " Role of spin-orbit interaction in the ultrafast demagnetization of small iron clusters", Physical Review B, 94, 2016 , , Source
[741]  Marcus J. Claesson, Ian B. Jeffery, Susana Conde, Susan E. Power, Eibhlis M. OConnor, Siobhan Cusack, Hugh M. B. Harris, Mairead Coakley, Bhuvaneswari Lakshminarayanan, Orla OSullivan, Gerald F. Fitzgerald, Jennifer Deane, Michael OConnor, Norma Harnedy, Kieran OConnor, Denis OMahony, Douwe van Sinderen, Martina Wallace, Lorraine Brennan, Catherine Stanton, Julian R. Marchesi, Anthony P. Fitzgerald, Fergus Shanahan, Colin Hill, R. Paul Ross, Paul W. OToole, " Gut microbiota composition correlates with diet and health in the elderly", Nature, , 2016 , , Source
[740]  Marco Fronzi, Yoshitaka Tateyama, Nicola Marzari, Michael Nolan, Enrico Traversa, " First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO textdollartextdollar_3textdollartextdollar 3 perovskite under strain conditions", Materials for Renewable and Sustainable Energy, 5, 2016 , , Source
[739]  Marco Fronzi, William Daly, Michael Nolan, " Reactivity of metal oxide nanocluster modified rutile and anatase TiO 2 : Oxygen vacancy formation and CO 2 interaction", Applied Catalysis A: General, 521, 2016 , 240--249, Source
[738]  Marco Fronzi, Anna Iwaszuk, Aoife Lucid, Michael Nolan, " Metal oxide nanocluster-modified TiO2as solar activated photocatalyst materials", Journal of Physics: Condensed Matter, 28, 2016 , 074006, Source
[737]  M. Fremling, J. Fulsebakke, N. Moran, J. K. Slingerland, " Energy projection and modified Laughlin states", Physical Review B, 93, 2016 , , Source
[736]  Lida Ansari, Farzan Gity, James C. Greer, " Atomic-scale simulation of semimetal-to-semiconductor transition in bismuth nanowires for future generation of nanoelectronic devices", 2016 IEEE 16th International Conference on Nanotechnology (IEEE-NANO), book, 2016 , , Source
[735]  Lida Ansari, Farzan Gity, James C Greer, " Electronic and structural properties of rhombohedral [1-1-1] and [1-1-0] oriented ultra-thin bismuth nanowires", Journal of Physics: Condensed Matter, 29, 2016 , 065301, Source
[734]  L. Vogeley, T. El Arnaout, J. Bailey, P. J. Stansfeld, C. Boland, M. Caffrey, " Structural basis of lipoprotein signal peptidase II action and inhibition by the antibiotic globomycin", Science, 351, 2016 , 876--880, Source
[733]  L. Ansari, G. Fagas, F. Gity, J. C. Greer, " A sub kBT/q semimetal nanowire field effect transistor", Applied Physics Letters, 109, 2016 , 063108, Source
[732]  John J. Carey, Michael Nolan, " Dissociative adsorption of methane on the Cu and Zn doped (111) surface of CeO 2", Applied Catalysis B: Environmental, 197, 2016 , 324--336, Source
[731]  John J. Carey, Merid Legesse, Michael Nolan, " Low Valence Cation Doping of Bulk Cr2O3: Charge Compensation and Oxygen Vacancy Formation", The Journal of Physical Chemistry C, 120, 2016 , 19160--19174, Source
[730]  John Bugler, Kieran P. Somers, John M. Simmie, Felix Güthe, Henry J. Curran, " Modeling Nitrogen Species as Pollutants: Thermochemical Influences", J. Phys. Chem. A, 120, 2016 , 7192--7197, Source
[729]  Jian-Yao Zheng, Hongjun Xu, Jing Jing Wang, Sinead Winters, Carlo Motta, Ertuugrul Karademir, Weigang Zhu, Eswaraiah Varrla, Georg S. Duesberg, Stefano Sanvito, Wenping Hu, John F. Donegan, " Vertical Single-Crystalline Organic Nanowires on Graphene: Solution-Phase Epitaxy and Optical Microcavities", Nano Letters, 16, 2016 , 4754--4762, Source
[728]  James Fannon, Jean-Christophe Loiseau, Prashant Valluri, Iain Bethune, Lennon O Naraigh, " High-performance computational fluid dynamics: a custom-code approach", European Journal of Physics, 37, 2016 , 045001, Source
[727]  J. Shetye, J. G. Doyle, E. Scullion, C. J. Nelson, D. Kuridze, V. Henriques, F. Woeger, T. Ray, " High-cadence observations of spicular-type events on the Sun", Astronomy & Astrophysics, 589, 2016 , A3, Source
[726]  J. M. Simmie, J. N. Sheahan, " Validation of a Database of Formation Enthalpies and of Mid-Level Model Chemistries", J. Phys. Chem. A, 120, 2016 , 7370--7384, Source
[725]  J. J. Carey, M. Nolan, " Cation doping size effect for methane activation on alkaline earth metal doping of the CeO2 (111) surface", Catalysis Science & Technology, 6, 2016 , 3544--3558, Source
[724]  Hadi H. Arefi, Michael Nolan, Giorgos Fagas, " Binary functionalization of H:Si(111) surfaces by alkyl monolayers with different linker atoms enhances monolayer stability and packing", Physical Chemistry Chemical Physics, 18, 2016 , 12952--12963, Source
[723]  Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, " Structure", Computational and Theoretical Chemistry, 1090, 2016 , 171--179, Source
[722]  Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Modulating intramolecular P$unicodecdots$N pnictogen interactions", Physical Chemistry Chemical Physics, 18, 2016 , 9148--9160, Source
[721]  Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Modulating intramolecular P$unicodecdots$N pnictogen interactions", Physical Chemistry Chemical Physics, 18, 2016 , 9148--9160, Source
[720]  Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Competition between intramolecular hydrogen and pnictogen bonds in protonated systems", Theoretical Chemistry Accounts, 135, 2016 , , Source
[719]  Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Aromatic changes in isoelectronic derivatives of phenalenyl radicals by central carbon replacement", Tetrahedron, 72, 2016 , 4690--4699, Source
[718]  Goar Sanchez-Sanz, Bartlomiej Tywoniuk, David Matallanas, David Romano, Lan K. Nguyen, Boris N. Kholodenko, Edina Rosta, Walter Kolch, Nicolae-Viorel Buchete, " SARAH Domain-Mediated MST2-RASSF Dimeric Interactions", PLOS Computational Biology, 12, 2016 , e1005051, Source
[717]  E. Scullion, L. Rouppe van der Voort, P. Antolin, S. Wedemeyer, G. Vissers, E. P. Kontar, P. T. Gallagher, " OBSERVING THE FORMATION OF FLARE-DRIVEN CORONAL RAIN", The Astrophysical Journal, 833, 2016 , 184, Source
[716]  Dong-Feng Li, Richard A. Barrett, Padraic E. ODonoghue, Chris J. Hyde, Noel P. ODowd, Sean B. Leen, " Micromechanical finite element modelling of thermo-mechanical fatigue for P91 steels", International Journal of Fatigue, 87, 2016 , 192--202, Source
[715]  David Qui~nonero, Antonio Bauza, Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Weak interactions within nitryl halide heterodimers", New Journal of Chemistry, 40, 2016 , 9060--9072, Source
[714]  David Qui~nonero, Antonio Bauza, Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Weak interactions within nitryl halide heterodimers", New J. Chem., 40, 2016 , 9060--9072, Source
[713]  David Mallinson, David L. Cheung, Dorin Simionesie, Alexander B. Mullen, Zhenyu J. Zhang, Dimitrios A. Lamprou, " Experimental and computational examination of anastellin (FnIII1c)-polymer interactions", Journal of Biomedical Materials Research Part A, 105, 2016 , 737--745, Source
[712]  David L. Cheung, " Conformations of Myoglobin-Derived Peptides at the Air-Water Interface", Langmuir, 32, 2016 , 4405--4414, Source
[711]  Daohai Li, Apostolos A. Christou, " Secular resonances between bodies on close orbits: a case study of the Himalia prograde group of jovian irregular satellites", Celestial Mechanics and Dynamical Astronomy, 125, 2016 , 133--160, Source
[710]  D.J. McGrath, B. OBrien, M. Bruzzi, N. Kelly, J. Clauser, U. Steinseifer, P.E. McHugh, " Evaluation of cover effects on bare stent mechanical response", Journal of the Mechanical Behavior of Biomedical Materials, 61, 2016 , 567--580, Source
[709]  D. Malyshev, M. Chernyakova, " Constraints on the spectrum of HESS J0632$mathplus$057 fromFermi-LAT data", Monthly Notices of the Royal Astronomical Society, 463, 2016 , 3074--3077, Source
[708]  Cristina Trujillo, Viola Previtali, Isabel Rozas, " A theoretical model of the interaction between phosphates in the ATP molecule and guanidinium systems", Theoretical Chemistry Accounts, 135, 2016 , , Source
[707]  Cristina Trujillo, Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, " An insight on the aromatic changes in closed shell icosagen", Structural Chemistry, 28, 2016 , 345--355, Source
[706]  Colm P. Coughlan, Denise C. Gabuzda, " High resolution VLBI polarization imaging of AGN with the maximum entropy method", Monthly Notices of the Royal Astronomical Society, 463, 2016 , 1980--2001, Source
[705]  Chong-Wen Zhou, John M. Simmie, William J. Pitz, Henry J. Curran, " Toward the Development of a Fundamentally Based Chemical Model for Cyclopentanone: High-Pressure-Limit Rate Constants for H Atom Abstraction and Fuel Radical Decomposition", J. Phys. Chem. A, 120, 2016 , 7037--7044, Source
[704]  Cathal T. Leahy, Ronan D. Murphy, Gerhard Hummer, Edina Rosta, Nicolae-Viorel Buchete, " Coarse Master Equations for Binding Kinetics of Amyloid Peptide Dimers", The Journal of Physical Chemistry Letters, 7, 2016 , 2676--2682, Source
[703]  Carlo Motta, Pankaj Mandal, Stefano Sanvito, " Effects of molecular dipole orientation on the exciton binding energy ofCH3NH3PbI3", Physical Review B, 94, 2016 , , Source
[702]  Carlo Motta, Fedwa El-Mellouhi, Stefano Sanvito, " Exploring the cation dynamics in lead-bromide hybrid perovskites", Physical Review B, 93, 2016 , , Source
[701]  C. H. Patterson, S. Banerjee, J. F. McGilp, " Reflectance anisotropy spectroscopy of the ", Physical Review B, 94, 2016 , , Source
[700]  Brian L. OReilly, Claire Conway, J. Patrick McGarry, Peter E. McHugh, " Arterial and Atherosclerotic Plaque Biomechanics with Application to Stent Angioplasty Modeling", Studies in Mechanobiology, book, 2016 , 193--231, Source
[699]  Aoife K. Lucid, Patrick R. L. Keating, Jeremy P. Allen, Graeme W. Watson, " Structure and Reducibility of CeO2 Doped with Trivalent Cations", The Journal of Physical Chemistry C, 120, 2016 , 23430--23440, Source
[698]  Aoife Crowe, Goar Sanchez-Sanz, Bartlomiej Tywoniuk, Denis C. Shields, Nicolae-Viorel Buchete, " Coarse Master Equation-Based Analysis of N-Methylation and Temperature Effects on the Dynamics of Cyclic Peptides", Biophysical Journal, 110, 2016 , 379a, Source
[697]  Anuradha R. Pallipurath, Francesco Civati, Magdalene Eziashi, Elaf Omar, Patrick McArdle, Andrea Erxleben, " Tailoring Cocrystal and Salt Formation and Controlling the Crystal Habit of Diflunisal", Crystal Growth & Design, 16, 2016 , 6468--6478, Source
[696]  Ahmad Ziaee, Drahomir Chovan, Matteo Lusi, John J. Perry, Michael J. Zaworotko, Syed A. M. Tofail, " Theoretical Optimization of Pore Size and Chemistry in SIFSIX-3-M Hybrid Ultramicroporous Materials", Crystal Growth & Design, 16, 2016 , 3890--3897, Source
[695]  Adam Molloy, Goar Sanchez-Sanz, Declan Gilheany, " PP-Rotation", Inorganics, 4, 2016 , 36, Source
[694]  A. Reid, M. Mathioudakis, J. G. Doyle, E. Scullion, C. J. Nelson, V. Henriques, T. Ray, " MAGNETIC FLUX CANCELLATION IN ELLERMAN BOMBS", The Astrophysical Journal, 823, 2016 , 110, Source
[693]  A. Licciardi, N. Piana-Agostinetti, " A semi-automated method for the detection of seismic anisotropy at depth via receiver function analysis", Geophysical Journal International, 205, 2016 , 1589--1612, Source

2015

[692]  Zoe Cournia, Toby W. Allen, Ioan Andricioaei, Bruno Antonny, Daniel Baum, Grace Brannigan, Nicolae-Viorel Buchete, Jason T. Deckman, Lucie Delemotte, Coral del Val, Ran Friedman, Paraskevi Gkeka, Hans-Christian Hege, Jer^ome Henin, Marina A. Kasimova, Antonios Kolocouris, Michael L. Klein, Syma Khalid, M. Joanne Lemieux, Norbert Lindow, Mahua Roy, Jana Selent, Mounir Tarek, Florentina Tofoleanu, Stefano Vanni, Sinisa Urban, David J. Wales, Jeremy C. Smith, Ana-Nicoleta Bondar, " Membrane Protein Structure", The Journal of Membrane Biology, 248, 2015 , 611--640, Source
[691]  Yasheng Maimaiti, Simon D. Elliott, " Precursor Adsorption on Copper Surfaces as the First Step during the Deposition of Copper: A Density Functional Study with van der Waals Correction", The Journal of Physical Chemistry C, 119, 2015 , 9375--9385, Source
[690]  Yanji Wei, Ashkan Rafiee, Alan Henry, Frederic Dias, " Wave interaction with an oscillating wave surge converter", Ocean Engineering, 104, 2015 , 185--203, Source
[689]  Suzanne McMahon, Saeed Amirjalayer, Wybren J. Buma, Yvonne Halpin, Conor Long, A. Denise Rooney, Sander Woutersen, Mary T. Pryce, " An investigation into the photochemistry of", Dalton Transactions, 44, 2015 , 15424--15434, Source
[688]  Sonia Sheikh, Christophe Blaszykowski, Robert Nolan, Damien Thompson, Michael Thompson, " On the hydration of subnanometric antifouling organosilane adlayers: A molecular dynamics simulation", Journal of Colloid and Interface Science, 437, 2015 , 197--204, Source
[687]  Sean Kelly, Judith Golda, Miles M Turner, Volker Schulz-von der Gathen, " Gas and heat dynamics of a micro-scaled atmospheric pressure plasma reference jet", Journal of Physics D: Applied Physics, 48, 2015 , 444002, Source
[686]  Sajjad Yousefian, Franccois Gauthier, Amadeo Moran-Guerrero, Robert R. Richardson, Henry J. Curran, Nathan J. Quinlan, Rory F. D. Monaghan, " Simplified Approach to the Prediction and Analysis of Temperature Inhomogeneity in Rapid Compression Machines", Energy & Fuels, 29, 2015 , 8216--8225, Source
[685]  Sajad Alimohammadi, Darina B. Murray, Tim Persoons, " On the numerical-experimental analysis and scaling of convective heat transfer to pulsating impinging jets", International Journal of Thermal Sciences, 98, 2015 , 296--311, Source
[684]  S. M. Burke, J. M. Simmie, H. J. Curran, " Critical Evaluation of Thermochemical Properties of C1-C4 Species: Updated Group-Contributions to Estimate Thermochemical Properties", Journal of Physical and Chemical Reference Data, 44, 2015 , 013101, Source
[683]  Ruben De Bruycker, Hans-Heinrich Carstensen, John M. Simmie, Kevin M. Van Geem, Guy B. Marin, " Experimental and computational study of the initial decomposition of gamma-valerolactone", Proceedings of the Combustion Institute, 35, 2015 , 515--523, Source
[682]  Rachel M. Mulungye, Dan Lucas, Miguel D. Bustamante, " Symmetry-plane model of 3D Euler flows and mapping to regular systems to improve blowup assessment using numerical and analytical solutions", Journal of Fluid Mechanics, 771, 2015 , 468--502, Source
[681]  Phillip~J. Stansfeld, Joseph~E. Goose, Martin Caffrey, Elisabeth~P. Carpenter, Joanne~L. Parker, Simon Newstead, Mark~S.P. Sansom, " MemProtMD: Automated Insertion of Membrane Protein Structures into Explicit Lipid Membranes", Structure, 23, 2015 , 1350--1361, Source
[680]  Peter N. Nirmalraj, Damien Thompson, Heike E. Riel, " Capturing the embryonic stages of self-assembly - design rules for molecular computation", Scientific Reports, 5, 2015 , , Source
[679]  Pablo G. Jambrina, Nora Rauch, Ruth Pilkington, Katja Rybakova, Lan K. Nguyen, Boris N. Kholodenko, Nicolae-Viorel Buchete, Walter Kolch, Edina Rosta, " Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate Transactivation", Angewandte Chemie International Edition, 55, 2015 , 983--986, Source
[678]  Marco Lauricella, Simone Meloni, Shuai Liang, Niall J. English, Peter G. Kusalik, Giovanni Ciccotti, " Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation", The Journal of Chemical Physics, 142, 2015 , 244503, Source
[677]  Mahdi Shirazi, Simon D. Elliott, " Cooperation between adsorbates accounts for the activation of atomic layer deposition reactions", Nanoscale, 7, 2015 , 6311--6318, Source
[676]  M. Padmanath, Robert G. Edwards, Nilmani Mathur, Michael Peardon and, " Spectroscopy of doubly charmed baryons from lattice QCD", Physical Review D, 91, 2015 , , Source
[675]  Lida Ansari, Giorgos Fagas, James C. Greer, " Strained semimetallic and semiconducting SnNW", 2015 IEEE 15th International Conference on Nanotechnology (IEEE-NANO), book, 2015 , , Source
[674]  Li Yuan, Nisachol Nerngchamnong, Liang Cao, Hicham Hamoudi, Enrique del Barco, Max Roemer, Ravi K. Sriramula, Damien Thompson, Christian A. Nijhuis, " Controlling the direction of rectification in a molecular diode", Nature Communications, 6, 2015 , 6324, Source
[673]  Li Jiang, C. S. Suchand Sangeeth, Li Yuan, Damien Thompson, Christian A. Nijhuis, " One-Nanometer Thin Monolayers Remove the Deleterious Effect of Substrate Defects in Molecular Tunnel Junctions", Nano Letters, 15, 2015 , 6643--6649, Source
[672]  Letizia Chiodo, Ther`ese E. Malliavin, Luca Maragliano, Grazia Cottone, Giovanni Ciccotti, " A Structural Model of the Human $upalpha$7 Nicotinic Receptor in an Open Conformation", PLOS ONE, 10, 2015 , e0133011, Source
[671]  Lennon O Naraigh, Selma Shun, Aurore Naso, " Flow-parametric regulation of shear-driven phase separation in two and three dimensions", Physical Review E, 91, 2015 , , Source
[670]  Lara M. Cassidy, Rui Martiniano, Eileen M. Murphy, Matthew D. Teasdale, James Mallory, Barrie Hartwell, Daniel G. Bradley, " Neolithic and Bronze Age migration to Ireland and establishment of the insular Atlantic genome", Proceedings of the National Academy of Sciences, 113, 2015 , 368--373, Source
[669]  Kimberly N. Urness, Qi Guan, Tyler P. Troy, Musahid Ahmed, John W. Daily, G. Barney Ellison, John M. Simmie, " Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran", J. Phys. Chem. A, 119, 2015 , 9962--9977, Source
[668]  Kieran P. Somers, John M. Simmie, " Benchmarking Compound Methods (CBS-QB3", J. Phys. Chem. A, 119, 2015 , 8922--8933, Source
[667]  Judith Würmel, John M. Simmie, Michelle M. Losty, Cathal D. McKenna, " Thermal Decomposition of 2(3H) and 2(5H) Furanones: Theoretical Aspects", J. Phys. Chem. A, 119, 2015 , 6919--6927, Source
[666]  Juan C. Garcia, Michael Nolan, N. Aaron Deskins, " The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling", The Journal of Chemical Physics, 142, 2015 , 024708, Source
[665]  John O'Sullivan, Conor Sweeney, Paul Nolan, Emily Gleeson, " A high-resolution", International Journal of Climatology, 36, 2015 , 1256--1267, Source
[664]  John M. Simmie, " A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3", J. Phys. Chem. A, 119, 2015 , 10511--10526, Source
[663]  John M. Simmie, Kieran P. Somers, " Benchmarking Compound Methods (CBS-QB3", J. Phys. Chem. A, 119, 2015 , 7235--7246, Source
[662]  J. Beutier, R. Vuilleumier, S. Bonella, G. Ciccotti, " Gas phase infrared spectra from quasi-classical Kubo time correlation functions", Molecular Physics, 113, 2015 , 2894--2904, Source
[661]  Heather Doyle, Stefan Lohfeld, Lutz Dürselen, Peter McHugh, " Computational modelling of ovine critical-sized tibial defects with implanted scaffolds and prediction of the safety of fixator removal", Journal of the Mechanical Behavior of Biomedical Materials, 44, 2015 , 133--146, Source
[660]  Hadi H. Arefi, Michael Nolan, Giorgos Fagas, " Role of the Head and/or Tail Groups of Adsorbed -[Xhead group]-Alkyl-[Xtail group] [X ", The Journal of Physical Chemistry C, 119, 2015 , 11588--11597, Source
[659]  Grzegorz Nawrocki, Pierre-Andre Cazade, Damien Thompson, Marek Cieplak, " Peptide Recognition Capabilities of Cellulose in Molecular Dynamics Simulations", The Journal of Physical Chemistry C, 119, 2015 , 24404--24416, Source
[658]  Goar Sanchez-Sanz, " Aromatic behaviour of benzene and naphthalene upon pnictogen substitution", Tetrahedron, 71, 2015 , 826--839, Source
[657]  Goar Sanchez-Sanz, Cristina Trujillo, Isabel Rozas, Ibon Alkorta, " Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene", Physical Chemistry Chemical Physics, 17, 2015 , 14961--14971, Source
[656]  Goar Sanchez-Sanz, Cristina Trujillo, Ibon Alkorta, Jose Elguero, " Theoretical study of cyanophosphines: Pnicogen vs. dipole-dipole interactions", Computational and Theoretical Chemistry, 1053, 2015 , 305--314, Source
[655]  Gerard L. Brien, Evan Healy, Emilia Jerman, Eric Conway, Elisa Fadda, Darragh O'Donovan, Andrei V. Krivtsov, Alan M. Rice, Conor J. Kearney, Andrew Flaus, Simon S. McDade, Seamus J. Martin, Aoife McLysaght, David J. O'Connell, Scott A. Armstrong, Adrian P. Bracken, " A chromatin-independent role of Polycomb-like 1 to stabilize p53 and promote cellular quiescence", Genes & Development, 29, 2015 , 2231--2243, Source
[654]  Gareth C. Murphy, Martin E. Pessah, " ON THE ANISOTROPIC NATURE OF MRI-DRIVEN TURBULENCE IN ASTROPHYSICAL DISKS", The Astrophysical Journal, 802, 2015 , 139, Source
[653]  Florentina Tofoleanu, Bernard R. Brooks, Nicolae-Viorel Buchete, " Modulation of Alzheimers A$upbeta$ Protofilament-Membrane Interactions by Lipid Headgroups", ACS Chemical Neuroscience, 6, 2015 , 446--455, Source
[652]  Ergun Biccici, Lucia Specia, " QuEst for High Quality Machine Translation", The Prague Bulletin of Mathematical Linguistics, 103, 2015 , , Source
[651]  Ergun Biccici, Andy Way, " Referential translation machines for predicting semantic similarity", Language Resources and Evaluation, 50, 2015 , 793--819, Source
[650]  Eppie R. Jones, Gloria Gonzalez-Fortes, Sarah Connell, Veronika Siska, Anders Eriksson, Rui Martiniano, Russell L. McLaughlin, Marcos Gallego Llorente, Lara M. Cassidy, Cristina Gamba, Tengiz Meshveliani, Ofer Bar-Yosef, Werner Müller, Anna Belfer-Cohen, Zinovi Matskevich, Nino Jakeli, Thomas F. G. Higham, Mathias Currat, David Lordkipanidze, Michael Hofreiter, Andrea Manica, Ron Pinhasi, Daniel G. Bradley, " Upper Palaeolithic genomes reveal deep roots of modern Eurasians", Nature Communications, 6, 2015 , 8912, Source
[649]  Eoin A. Murphy, Adrian S. Dunne, David M. Martin, Fergal J. Boyle, " Oxygen Mass Transport in Stented Coronary Arteries", Annals of Biomedical Engineering, 44, 2015 , 508--522, Source
[648]  Enda L. Boland, James A. Grogan, Claire Conway, Peter E. McHugh, " Computer Simulation of the Mechanical Behaviour of Implanted Biodegradable Stents in a Remodelling Artery", JOM, 68, 2015 , 1198--1203, Source
[647]  Elisa Fadda, " The role of conformational selection in the molecular recognition of the wild type and mutants XPA67-80peptides by ERCC1", Proteins: Structure, 83, 2015 , 1341--1351, Source
[646]  E. Scullion, O. Engvold, Y. Lin, L. Rouppe van der Voort, " OBSERVING CASCADES OF SOLAR BULLETS AT HIGH RESOLUTION. II.", The Astrophysical Journal, 814, 2015 , 123, Source
[645]  Dianfan Li, Phillip J. Stansfeld, Mark S. P. Sansom, Aaron Keogh, Lutz Vogeley, Nicole Howe, Joseph A. Lyons, David Aragao, Petra Fromme, Raimund Fromme, Shibom Basu, Ingo Grotjohann, Christopher Kupitz, Kimberley Rendek, Uwe Weierstall, Nadia A. Zatsepin, Vadim Cherezov, Wei Liu, Sateesh Bandaru, Niall J. English, Cornelius Gati, Anton Barty, Oleksandr Yefanov, Henry N. Chapman, Kay Diederichs, Marc Messerschmidt, Sebastien Boutet, Garth J. Williams, M. Marvin Seibert, Martin Caffrey, " Ternary structure reveals mechanism of a membrane diacylglycerol kinase", Nature Communications, 6, 2015 , 10140, Source
[644]  David Weidt, Lukasz Figiel, " Effect of CNT waviness and van der Waals interaction on the nonlinear compressive behaviour of epoxy/CNT nanocomposites", Composites Science and Technology, 115, 2015 , 52--59, Source
[643]  D.M. Grogan, C.M. O Bradaigh, S.B. Leen, " A combined XFEM and cohesive zone model for composite laminate microcracking and permeability", Composite Structures, 120, 2015 , 246--261, Source
[642]  D. J. O'Brien, L. Leon-Vintro, B. McClean, " Small field detector correction factors kQclin", Medical Physics, 43, 2015 , 411--423, Source
[641]  Cristina Trujillo, Goar Sanchez-Sanz, " A Study of $uppi$-$uppi$ Stacking Interactions and Aromaticity in Polycyclic Aromatic Hydrocarbon/Nucleobase Complexes", ChemPhysChem, 17, 2015 , 395--405, Source
[640]  Cristina Trujillo, Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, " Halogen", New Journal of Chemistry, 39, 2015 , 6791--6802, Source
[639]  Cristina Trujillo, Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, " Computational Study of Proton Transfer in Tautomers of 3- and 5-Hydroxypyrazole Assisted by Water", ChemPhysChem, 16, 2015 , 2140--2150, Source
[638]  Cristina Trujillo, Ana Rodriguez-Sanz, Isabel Rozas, " Aromatic Amino Acids-Guanidinium Complexes through Cation-$uppi$ Interactions", Molecules, 20, 2015 , 9214--9228, Source
[637]  Christopher D. Cluxton, Brian E. Caffrey, Gemma K. Kinsella, Paul N. Moynagh, Mario A. Fares, Padraic G. Fallon, " Functional conservation of an ancestral Pellino protein in helminth species", Scientific Reports, 5, 2015 , , Source
[636]  Catherine M. Kelly, Thomas Northey, Kate Ryan, Bernard R. Brooks, Andrei L. Kholkin, Brian J. Rodriguez, Nicolae-Viorel Buchete, " Conformational dynamics and aggregation behavior of piezoelectric diphenylalanine peptides in an external electric field", Biophysical Chemistry, 196, 2015 , 16--24, Source
[635]  Catherine M. Kelly, Julien Muzard, Bernard R. Brooks, Gil U. Lee, Nicolae-Viorel Buchete, " Structure and dynamics of the fibronectin-III domains of Aplysia californica cell adhesion molecules", Physical Chemistry Chemical Physics, 17, 2015 , 9634--9643, Source
[634]  Cathal O Broin, L. A. A. Nikolopoulos, " R-matrix-incorporating-time method forH2$mathplus$in short and intense laser fields", Physical Review A, 92, 2015 , , Source
[633]  C H Patterson, " Atomic and electronic structures of Si(1 1 1)-textdollartextbackslashleft(textbackslashsqrt$lbrace$textbackslashmathbf$lbrace$3$rbrace$$rbrace$textbackslashtimestextbackslashsqrt$lbrace$textbackslashmathbf$lbrace$3$rbrace$$rbrace$textbackslashright)textbackslashtext$lbrace$R$rbrace$textbackslashmathbf$lbrace$3$rbrace$$lbrace$$lbrace$textbackslashmathbf$lbrace$0$rbrace$$rbrace$^$lbrace$textbackslashcirc$rbrace$$rbrace$textdollar -Au and (6 texttimes 6)-Au surfaces", Journal of Physics: Condensed Matter, 27, 2015 , 475001, Source
[632]  Buket Benek Gursoy, Steve Kirkland, Oliver Mason, Sergeui Sergeev, " The Markov Chain Tree Theorem in commutative semirings and the State Reduction Algorithm in commutative semifields", Linear Algebra and its Applications, 468, 2015 , 184--196, Source
[631]  Borislav Naydenov, Ivan Rungger, Mauro Mantega, Stefano Sanvito, John J. Boland, " Single-Atom Based Coherent Quantum Interference Device Structure", Nano Letters, 15, 2015 , 2881--2886, Source
[630]  B. Egan, M.A. McCarthy, R.M. Frizzell, C.T. McCarthy, " Finite element analysis of catastrophic failure of dynamically-loaded countersunk composite fuselage joints", Composite Structures, 133, 2015 , 1198--1208, Source
[629]  Awadhesh Narayan, Ivan Rungger, Stefano Sanvito, " Single atom anisotropic magnetoresistance on a topological insulator surface", New Journal of Physics, 17, 2015 , 033021, Source
[628]  Apostolos A. Christou, Rosemary M. Killen, Matthew H. Burger, " The meteoroid stream of comet Encke at Mercury: Implications for MErcury Surface", Geophysical Research Letters, 42, 2015 , 7311--7318, Source
[627]  Anna Kaskova Gheorghescu, Bartlomiej Tywoniuk, Johannes Duess, Nicolae-Viorel Buchete, Jennifer Thompson, " Exposure of chick embryos to cadmium changes the extra-embryonic vascular branching pattern and alters expression of VEGF-A and VEGF-R2", Toxicology and Applied Pharmacology, 289, 2015 , 79--88, Source
[626]  Andrew E. Webb, Z. Nevin Gerek, Claire C. Morgan, Thomas A. Walsh, Christine E. Loscher, Scott V. Edwards, Mary J. OConnell, " Adaptive Evolution as a Predictor of Species-Specific Innate Immune Response", Molecular Biology and Evolution, 32, 2015 , 1717--1729, Source
[625]  Ali Faqeeh, Sergey Melnik, James P. Gleeson, " Network cloning unfolds the effect of clustering on dynamical processes", Physical Review E, 91, 2015 , , Source
[624]  Ahmed M. El-Nahas, John M. Simmie, Ahmed H. Mangood, Kimihiko Hirao, Jong-Won Song, Mark A. Watson, Tetsuya Taketsugu, Nobuaki Koga, " Assessment of hybrid", Molecular Physics, 113, 2015 , 1630--1635, Source
[623]  Aaron Byrne, Niall J. English, Udo Schwingenschlögl, David F. Coker, " Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation Study", The Journal of Physical Chemistry C, 120, 2015 , 21--30, Source

2014

[622]  Zeynab Mohammad Hosseini Naveh, Therese E. Malliavin, Luca Maragliano, Grazia Cottone, Giovanni Ciccotti, " Conformational Changes in Acetylcholine Binding Protein Investigated by Temperature Accelerated Molecular Dynamics", PLoS ONE, 9, 2014 , e88555, Source
[621]  Yasheng Maimaiti, Michael Nolan, Simon D. Elliott, " Reduction mechanisms of the CuO(111) surface through surface oxygen vacancy formation and hydrogen adsorption", Physical Chemistry Chemical Physics, 16, 2014 , 3036, Source
[620]  Ther`ese A. Holton, Mark Wilkinson, Davide Pisani, " The Shape of Modern Tree Reconstruction Methods", Systematic Biology, 63, 2014 , 436--441, Source
[619]  T. S. Stefanakis, E. Contal, N. Vayatis, F. Dias, C. E. Synolakis, " Can small islands protect nearby coasts from tsunamis? An active experimental design approach", Proceedings of the Royal Society A: Mathematical, 470, 2014 , 20140575--20140575, Source
[618]  T. P. Downes, L. OtextquotesingleC. Drury, " Cosmic ray pressure driven magnetic field amplification: dimensional", Monthly Notices of the Royal Astronomical Society, 444, 2014 , 365--375, Source
[617]  Sylwia Klejna, Simon D. Elliott, " Decomposition of Metal Alkylamides", Chemistry of Materials, 26, 2014 , 2427--2437, Source
[616]  Suzanne McMahon, Jonathan Rochford, Yvonne Halpin, Jennifer C. Manton, Emma C. Harvey, Gregory M. Greetham, Ian P. Clark, A. Denise Rooney, Conor Long, Mary T. Pryce, " Controlled CO release using photochemical", Phys. Chem. Chem. Phys., 16, 2014 , 21230--21233, Source
[615]  Stephen D. Wolters, Paul R. Weissman, Apostolis Christou, Samuel R. Duddy, Stephen C. Lowry, " Spectral similarity of unbound asteroid pairs", Monthly Notices of the Royal Astronomical Society, 439, 2014 , 3085--3093, Source
[614]  Sateesh Bandaru, Niall J. English, J. M. D. MacElroy, " Theoretical studies of separation of cis-trans isomers using dinuclear (Cu2$mathplus$- and Zn2$mathplus$-based) cryptates", Journal of Molecular Modeling, 20, 2014 , , Source
[613]  Sateesh Bandaru, Niall J. English, J. M. D. MacElroy, " Implicit and explicit solvent models for modeling a bifunctional arene ruthenium hydrogen-storage catalyst: A classical andab initiomolecular simulation study", Journal of Computational Chemistry, 35, 2014 , 683--691, Source
[612]  Sateesh Bandaru, Niall J. English, J. M. D. MacElroy, " Density functional theory calculations of catalytic mechanistic pathways for the formation of O2involving triazolylidene iridium complexes", New Journal of Chemistry, 38, 2014 , 4060, Source
[611]  Sateesh Bandaru, Niall J. English, Andrew D. Phillips, J.M.D. MacElroy, " Towards the design of novel boron- and nitrogen-substituted ammonia-borane and bifunctional arene ruthenium catalysts for hydrogen storage", Journal of Computational Chemistry, 35, 2014 , 891--903, Source
[610]  Sarah Gallagher, Roxana Tiron, Frederic Dias, " A long-term nearshore wave hindcast for Ireland: Atlantic and Irish Sea coasts (1979-2012)", Ocean Dynamics, 64, 2014 , 1163--1180, Source
[609]  Sajad Alimohammadi, Darina B. Murray, Tim Persoons, " Experimental Validation of a Computational Fluid Dynamics Methodology for Transitional Flow Heat Transfer Characteristics of a Steady Impinging Jet", Journal of Heat Transfer, 136, 2014 , 091703, Source
[608]  S. Banerjee, J. F. McGilp, C. H. Patterson, " Reflectance anisotropy spectroscopy of clean and Sb covered Ge(001) surfaces and comparison with clean Si(001) surfaces", physica status solidi (b), 252, 2014 , 78--86, Source
[607]  S Kelly, M M Turner, " Power modulation in an atmospheric pressure plasma jet", Plasma Sources Science and Technology, 23, 2014 , 065012, Source
[606]  S Kelly, M M Turner, " Generation of reactive species by an atmospheric pressure plasma jet", Plasma Sources Science and Technology, 23, 2014 , 065013, Source
[605]  S Alimohammadi, P Dinneen, T Persoons, D B Murray, " Thermal Management Using Pulsating Jet Cooling Technology", Journal of Physics: Conference Series, 525, 2014 , 012011, Source
[604]  Riona Ni Ghriallais, Mark Bruzzi, " A Computational Analysis of the Deformation of the Femoropopliteal Artery With Stenting", Journal of Biomechanical Engineering, 136, 2014 , 071003, Source
[603]  Peter Nirmalraj, Damien Thompson, Agustin Molina-Ontoria, Marilyne Sousa, Nazario Martin, Bernd Gotsmann, Heike Riel, " Nanoelectrical analysis of single molecules and atomic-scale materials at the solid/liquid interface", Nature Materials, 13, 2014 , 947--953, Source
[602]  Peter G. Fennell, James P. Gleeson, Davide Cellai, " Analytical approach to the dynamics of facilitated spin models on random networks", Physical Review E, 90, 2014 , , Source
[601]  Paul S. Gunning, Ted J. Vaughan, Laoise M. McNamara, " Simulation of Self Expanding Transcatheter Aortic Valve in a Realistic Aortic Root: Implications of Deployment Geometry on Leaflet Deformation", Annals of Biomedical Engineering, 42, 2014 , 1989--2001, Source
[600]  Pankaj Kumar, Charles H Patterson, " Reflectance anisotropy of the anatase Tio2(0-0-1)-(4 texttimes 1) surface", Journal of Physics: Condensed Matter, 26, 2014 , 445006, Source
[599]  Pablo G. Jambrina, Olga Bohuszewicz, Nicolae-Viorel Buchete, Walter Kolch, Edina Rosta, " Molecular mechanisms of asymmetric RAF dimer activation", Biochemical Society Transactions, 42, 2014 , 784--790, Source
[598]  Niels Warburton, Barry Wardell, " Applying the effective-source approach to frequency-domain self-force calculations", Physical Review D, 89, 2014 , , Source
[597]  Niall J. English, " Massively parallel molecular-dynamics simulation of ice crystallisation and melting: The roles of system size", The Journal of Chemical Physics, 141, 2014 , 234501, Source
[596]  Niall J. English, Mahfujur Rahman, Nitin Wadnerkar, J. M. D. MacElroy, " Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: an experimental and theoretical study", Physical Chemistry Chemical Physics, 16, 2014 , 14445, Source
[595]  Michael Nolan, Anna Iwaszuk, Kimberly A. Gray, " Localization of Photoexcited Electrons and Holes on Low Coordinated Ti and O Sites in Free and Supported TiO2 Nanoclusters", The Journal of Physical Chemistry C, 118, 2014 , 27890--27900, Source
[594]  Merid Legesse, Michael Nolan, Giorgos Fagas, " A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps", Journal of Applied Physics, 115, 2014 , 203711, Source
[593]  Meisam Pourali, Simone Meloni, Francesco Magaletti, Ali Maghari, Carlo Massimo Casciola, Giovanni Ciccotti, " Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling", The Journal of Chemical Physics, 141, 2014 , 154107, Source
[592]  Marco Lauricella, Simone Meloni, Niall J. English, Baron Peters, Giovanni Ciccotti, " Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations", The Journal of Physical Chemistry C, 118, 2014 , 22847--22857, Source
[591]  Manuel Kuhs, Jacek Zeglinski, AAke C. Rasmuson, " Influence of History of Solution in Crystal Nucleation of Fenoxycarb: Kinetics and Mechanisms", Crystal Growth & Design, 14, 2014 , 905--915, Source
[590]  Mahfujur Rahman, Nitin Wadnerkar, Niall J. English, J.M.D. MacElroy, " The influence of Ti- and Si-doping on the structure", Chemical Physics Letters, 592, 2014 , 242--246, Source
[589]  Mahesh Datt Bhatt, Hugh Geaney, Michael Nolan, Colm O'Dwyer, " Key scientific challenges in current rechargeable non-aqueous Li-O2 batteries: experiment and theory", Physical Chemistry Chemical Physics, 16, 2014 , 12093, Source
[588]  M. Padmanath, Robert G. Edwards, Nilmani Mathur, Michael Peardon and, " Spectroscopy of triply charmed baryons from lattice QCD", Physical Review D, 90, 2014 , , Source
[587]  M. Chernyakova, A. A. Abdo, A. Neronov, M. V. McSwain, J. Moldon, M. Ribo, J. M. Paredes, I. Sushch, M. de Naurois, U. Schwanke, Y. Uchiyama, K. Wood, S. Johnston, S. Chaty, A. Coleiro, D. Malyshev, Iu. Babyk, " Multiwavelength observations of the binary system PSR B1259-63/LS 2883 around the 2010textendash2011 periastron passage", Monthly Notices of the Royal Astronomical Society, 439, 2014 , 432--445, Source
[586]  M. Abdalla, A. Hastings, M. Helmy, A. Prescher, B. Osborne, G. Lanigan, D. Forristal, D. Killi, P. Maratha, M. Williams, K. Rueangritsarakul, P. Smith, P. Nolan, M.B. Jones, " Assessing the combined use of reduced tillage and cover crops for mitigating greenhouse gas emissions from arable ecosystem", Geoderma, 223-225, 2014 , 9--20, Source
[585]  Lida Ansari, Giorgos Fagas, James C. Greer, " Strain induced effects on electronic structure of semi-metallic and semiconducting tin nanowires", Applied Physics Letters, 105, 2014 , 123105, Source
[584]  Kieran P. Somers, John M. Simmie, Wayne K. Metcalfe, Henry J. Curran, " The pyrolysis of 2-methylfuran: a quantum chemical", Physical Chemistry Chemical Physics, 16, 2014 , 5349, Source
[583]  Kapildeb Dolui, Awadhesh Narayan, Ivan Rungger, Stefano Sanvito, " Efficient spin injection and giant magnetoresistance inFe/MoS2/Fejunctions", Physical Review B, 90, 2014 , , Source
[582]  Judith Wurmel, John M. Simmie, " Thermochemistry and Kinetics of Angelica and Cognate Lactones", J. Phys. Chem. A, 118, 2014 , 4172--4183, Source
[581]  Jonathan Byrne, Philip Cardiff, Anthony Brabazon, Michael O׳Neill, " Evolving parametric aircraft models for design exploration and optimisation", Neurocomputing, 142, 2014 , 39--47, Source
[580]  John J. Carey, Jeremy P. Allen, David O. Scanlon, Graeme W. Watson, " The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications", Journal of Solid State Chemistry, 213, 2014 , 116--125, Source
[579]  Jennifer C. Manton, Saeed Amirjalayer, Anthony C. Coleman, Suzanne McMahon, Emma C. Harvey, Gregory M. Greetham, Ian P. Clark, Wybren Jan Buma, Sander Woutersen, Mary T. Pryce, Conor Long, " Excited state evolution towards ligand loss and ligand chelation at group 6 metal carbonyl centres", Dalton Trans., 43, 2014 , 17797--17805, Source
[578]  Jennifer C. Manton, Conor Long, Johannes G. Vos, Mary T. Pryce, " Porphyrin-cobaloxime complexes for hydrogen production", Dalton Transactions, 43, 2014 , 3576, Source
[577]  Jennifer C. Manton, Conor Long, Johannes G. Vos, Mary T. Pryce, " A photo- and electrochemical investigation of BODIPY-cobaloxime complexes for hydrogen production", Physical Chemistry Chemical Physics, 16, 2014 , 5229, Source
[576]  Jason M. Hudzik, Joseph W. Bozzelli, John M. Simmie, " Thermochemistry of C7H16to C10H22Alkane Isomers: Primary", J. Phys. Chem. A, 118, 2014 , 9364--9379, Source
[575]  Jacek Zeglinski, Michael Svärd, Jolanta Karpinska, Manuel Kuhs, AAke C. Rasmuson, " Analysis of the structure and morphology of fenoxycarb crystals", Journal of Molecular Graphics and Modelling, 53, 2014 , 92--99, Source
[574]  Jacek Zeglinski, Michael Nolan, Damien Thompson, Syed A.M. Tofail, " Reassigning the most stable surface of hydroxyapatite to the water resistant hydroxyl terminated (010) surface", Surface Science, 623, 2014 , 55--63, Source
[573]  J.A. Grogan, S.B. Leen, P.E. McHugh, " Computational micromechanics of bioabsorbable magnesium stents", Journal of the Mechanical Behavior of Biomedical Materials, 34, 2014 , 93--105, Source
[572]  J.-P. Schmoldt, A. G. Jones, O. Rosell, " Structures and geometries of the Tajo Basin crust", Tectonics, 33, 2014 , 1710--1737, Source
[571]  J. P. Gleeson, D. Cellai, J.-P. Onnela, M. A. Porter, F. Reed-Tsochas, " A simple generative model of collective online behavior", Proceedings of the National Academy of Sciences, 111, 2014 , 10411--10415, Source
[570]  Ian Barnes, Stefan Kirschbaum, John M. Simmie, " Combined Experimental and Theoretical Study of the Reactivity of $upgamma$-Butyro- and Related Lactones", J. Phys. Chem. A, 118, 2014 , 5013--5019, Source
[569]  Huaiyu Yang, Michael Svärd, Jacek Zeglinski, AAke C. Rasmuson, " Influence of Solvent and Solid-State Structure on Nucleation of Parabens", Crystal Growth & Design, 14, 2014 , 3890--3902, Source
[568]  Hiroaki Tada, Qiliang Jin, Anna Iwaszuk, Michael Nolan, " Molecular-Scale Transition Metal Oxide Nanocluster Surface-Modified Titanium Dioxide as Solar-Activated Environmental Catalysts", The Journal of Physical Chemistry C, 118, 2014 , 12077--12086, Source
[567]  Hadi H. Arefi, Michael Nolan, Giorgos Fagas, " Density Functional Theory with van der Waals Corrections Study of the Adsorption of Alkyl", Langmuir, 30, 2014 , 13255--13265, Source
[566]  Giorgos Fagas, Michael Nolan, Yordan M. Georgiev, Ran Yu, Olan Lotty, Nikolay Petkov, Justin D. Holmes, Guobin Jia, Björn Eisenhawer, Annett Gawlik, Fritz Falk, Naser Khosropour, Elizabeth Buitrago, Montserrat Fernandez-Bola~nos Badia, Francois Krummenacher, Adrian M. Ionescu, Maher Kayal, Adrian M. Nightingale, John C. de Mello, Erik Puik, Franc van der Bent, Rik Lafeber, Rajesh Ramaneti, Hien Duy Tong, Cees van Rijn, " Component design and testing for a miniaturised autonomous sensor based on a nanowire materials platform", Microsystem Technologies, 20, 2014 , 971--988, Source
[565]  Gary McGuire, Bastian Tugemann, Gilles Civario, " There Is No 16-Clue Sudoku: Solving the Sudoku Minimum Number of Clues Problem via Hitting Set Enumeration", Experimental Mathematics, 23, 2014 , 190--217, Source
[564]  Gabriel Greene-Diniz, Sarah L T Jones, Giorgos Fagas, Michael Haverty, Carlos Martinez Lacambra, Sadasivan Shankar, James C Greer, " Divacancies in carbon nanotubes and their influence on electron scattering", Journal of Physics: Condensed Matter, 26, 2014 , 045303, Source
[563]  Fursin Grigori, Miceli Renato, Lokhmotov Anton, Gerndt Michael, Baboulin Marc, Malony Allen D., Chamski Zbigniew, Novillo Diego, Del Vento Davide, "Collective mind: Towards practical and collaborative auto-tuning", Scientific Programming, 22, 2014 , 309–329, Source
[562]  Ergun Bicici, Qun Liu, Andy Way, " Parallel FDA5 for Fast Deployment of Accurate Statistical Machine Translation Systems", Proceedings of the Ninth Workshop on Statistical Machine Translation, book, 2014 , , Source
[561]  Ergun Bicici, Andy Way, " Referential Translation Machines for Predicting Translation Quality", Proceedings of the Ninth Workshop on Statistical Machine Translation, book, 2014 , , Source
[560]  Emma C. Harvey, Jetsuda Areephong, Attilio A. Cafolla, Conor Long, Wesley R. Browne, Ben L. Feringa, Mary T. Pryce, " Incorporating Cobalt Carbonyl Moieties onto Ethynylthiophene-Based Dithienylcyclopentene Switches. 2. Electro- and Spectroelectrochemical Properties", Organometallics, 33, 2014 , 3309--3319, Source
[559]  Emma C. Harvey, Jetsuda Areephong, Attilio A. Cafolla, Conor Long, Wesley R. Browne, Ben L. Feringa, Mary T. Pryce, " Incorporating Cobalt Carbonyl Moieties onto Ethynylthiophene-Based Dithienylcyclopentene Switches. 1. Photochemistry", Organometallics, 33, 2014 , 447--456, Source
[558]  Dikshitkumar Khamar, Jacek Zeglinski, Donal Mealey, AAke C. Rasmuson, " Investigating the Role of Solvent-Solute Interaction in Crystal Nucleation of Salicylic Acid from Organic Solvents", Journal of the American Chemical Society, 136, 2014 , 11664--11673, Source
[557]  David Weidt, Lukasz Figiel, " Finite strain compressive behaviour of CNT/epoxy nanocomposites: 2D versus 3D RVE-based modelling", Computational Materials Science, 82, 2014 , 298--309, Source
[556]  David M. Martin, Eoin A. Murphy, Fergal J. Boyle, " Computational fluid dynamics analysis of balloon-expandable coronary stents: Influence of stent and vessel deformation", Medical Engineering & Physics, 36, 2014 , 1047--1056, Source
[555]  D.J. McGrath, B. O׳Brien, M. Bruzzi, P.E. McHugh, " Nitinol stent design - understanding axial buckling", Journal of the Mechanical Behavior of Biomedical Materials, 40, 2014 , 252--263, Source
[554]  Cristina Trujillo, Goar Sanchez-Sanz, Ibon Alkorta, Jose Elguero, " A Computational Study on 3-Azonia-", ChemPhysChem, 15, 2014 , 3493--3501, Source
[553]  Carlo Motta, Stefano Sanvito, " Charge Transport Properties of Durene Crystals from First-Principles", Journal of Chemical Theory and Computation, 10, 2014 , 4624--4632, Source
[552]  Caoimhe A. Sweeney, Barry OtextquotesingleBrien, Peter E. McHugh, Sean B. Leen, " Experimental characterisation for micromechanical modelling of CoCr stent fatigue", Biomaterials, 35, 2014 , 36--48, Source
[551]  C.A. Sweeney, B. OBrien, F.P.E. Dunne, P.E. McHugh, S.B. Leen, " Strain-gradient modelling of grain size effects on fatigue of CoCr alloy", Acta Materialia, 78, 2014 , 341--353, Source
[550]  C. H. Patterson, " Hybrid DFT calculation ofFe57NMR resonances and orbital order in magnetite", Physical Review B, 90, 2014 , , Source
[549]  C. Conway, J. P. McGarry, P. E. McHugh, " Modelling of Atherosclerotic Plaque for Use in a Computational Test-Bed for Stent Angioplasty", Annals of Biomedical Engineering, 42, 2014 , 2425--2439, Source
[548]  Bridget A. Culleton, Patrick Lall, Gemma K. Kinsella, Sean Doyle, John McCaffrey, David A. Fitzpatrick, Ann M. Burnell, " A role for the Parkinsons disease protein DJ-1 as a chaperone and antioxidant in the anhydrobiotic nematode Panagrolaimus superbus", Cell Stress and Chaperones, 20, 2014 , 121--137, Source
[547]  B. Egan, M.A. McCarthy, R.M. Frizzell, P.J. Gray, C.T. McCarthy, " Modelling bearing failure in countersunk composite joints under quasi-static loading using 3D explicit finite element analysis", Composite Structures, 108, 2014 , 963--977, Source
[546]  Awadhesh Narayan, Ivan Rungger, Andrea Droghetti, Stefano Sanvito, " Ab initiotransport across bismuth selenide surface barriers", Physical Review B, 90, 2014 , , Source
[545]  Aoife Lucid, Anna Iwaszuk, Michael Nolan, " A first principles investigation of Bi2O3-modified TiO2 for visible light Activated photocatalysis: The role of TiO2 crystal form and the Bi3$mathplus$ stereochemical lone pair", Materials Science in Semiconductor Processing, 25, 2014 , 59--67, Source
[544]  Anna Iwaszuk, Aoife K. Lucid, Kafil M. Razeeb, Michael Nolan, " First principles investigation of anion-controlled red shift in light absorption in ZnX (X ", J. Mater. Chem. A, 2, 2014 , 18796--18805, Source

2013

[543]  William Ronan, Vikram S. Deshpande, Robert M. McMeeking, J. Patrick McGarry, " Cellular contractility and substrate elasticity: a numerical investigation of the actin cytoskeleton and cell adhesion", Biomechanics and Modeling in Mechanobiology, 13, 2013 , 417--435, Source
[542]  William Ronan, Amit Pathak, Vikram S. Deshpande, Robert M. McMeeking, J. Patrick McGarry, " Simulation of the Mechanical Response of Cells on Micropost Substrates", Journal of Biomechanical Engineering, 135, 2013 , 101012, Source
[541]  Wenke Weinreich, Tina Tauchnitz, Patrick Polakowski, Maximilian Drescher, Stefan Riedel, Jonas Sundqvist, Konrad Seidel, Mahdi Shirazi, Simon D. Elliott, Susanne Ohsiek, Elke Erben, Bernhard Trui, " TEMAZ/O3 atomic layer deposition process with doubled growth rate and optimized interface properties in metal-insulator-metal capacitors", Journal of Vacuum Science & Technology A: Vacuum, 31, 2013 , 01A123, Source
[540]  V. B. Kostov, P. R. McCullough, T. C. Hinse, Z. I. Tsvetanov, G. Hebrard, R. F. Diaz, M. Deleuil, J. A. Valenti, " A GAS GIANT CIRCUMBINARY PLANET TRANSITING THE F STAR PRIMARY OF THE ECLIPSING BINARY STAR KIC 4862625 AND THE INDEPENDENT DISCOVERY AND CHARACTERIZATION OF THE TWO TRANSITING PLANETS IN THE KEPLER-47 SYSTEM", The Astrophysical Journal, 770, 2013 , 52, Source
[539]  T. R. Hurd, J. P. Gleeson, " On Wattstextquotesingle cascade model with random link weights", Journal of Complex Networks, 1, 2013 , 25--43, Source
[538]  Stephen Bourke, Huib Jan van Langevelde, Karl Torstensson, Aaron Golden, " An AIPS-based", Experimental Astronomy, 36, 2013 , 59--76, Source
[537]  Stefaan W. Verbruggen, Ted J. Vaughan, Laoise M. McNamara, " Fluid flow in the osteocyte mechanical environment: a fluidtextendashstructure interaction approach", Biomechanics and Modeling in Mechanobiology, 13, 2013 , 85--97, Source
[536]  Sean Kelly, Miles M. Turner, " Atomic oxygen patterning from a biomedical needle-plasma source", Journal of Applied Physics, 114, 2013 , 123301, Source
[535]  S. OMahony, C. ODwyer, C. A. Nijhuis, J. C. Greer, A. J. Quinn, D. Thompson, " Nanoscale Dynamics and Protein Adhesivity of Alkylamine Self-Assembled Monolayers on Graphene", Langmuir, 29, 2013 , 7271--7282, Source
[534]  S. Hoyer, M. Lopez-Morales, P. Rojo, V. Nascimbeni, S. Hidalgo, N. Astudillo-Defru, F. Concha, Y. Contreras, E. Servajean, T. C. Hinse, " ", Monthly Notices of the Royal Astronomical Society, 434, 2013 , 46--58, Source
[533]  Riona Ni Ghriallais, Mark Bruzzi, " Investigation of the Effect of Stent Length and Stent Location on the Deformation Characteristics of the Femoropopliteal Artery After Knee Flexion: A Finite Element Study", ASME 2013 Conference on Frontiers in Medical Devices: Applications of Computer Modeling and Simulation, book, 2013 , , Source
[532]  Riona Ni Ghriallais, Mark Bruzzi, " Effects of knee flexion on the femoropopliteal artery: A computational study", Medical Engineering & Physics, 35, 2013 , 1620--1628, Source
[531]  Riccardo Reale, Niall J. English, Jose-Antonio Garate, Paolo Marracino, Micaela Liberti, Francesca Apollonio, " Human aquaporin 4 gating dynamics under and after nanosecond-scale static and alternating electric-field impulses: A molecular dynamics study of field effects and relaxation", The Journal of Chemical Physics, 139, 2013 , 205101, Source
[530]  Renato Miceli, Gilles Civario, Anna Sikora, Eduardo Cesar, Michael Gerndt, Houssam Haitof, Carmen Navarrete, Siegfried Benkner, Martin Sandrieser, Laurent Morin, Franccois Bodin, " AutoTune: A Plugin-Driven Approach to the Automatic Tuning of Parallel Applications", Applied Parallel and Scientific Computing, book, 2013 , 328--342, Source
[529]  Qiliang Jin, Musashi Fujishima, Anna Iwaszuk, Michael Nolan, Hiroaki Tada, " Loading Effect in Copper(II) Oxide Cluster-Surface-Modified Titanium(IV) Oxide on Visible- and UV-Light Activities", The Journal of Physical Chemistry C, 117, 2013 , 23848--23857, Source
[528]  Pratibha Dev, Saurabh Agrawal, Niall J. English, " Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine-Donor Dyes on Titania for Dye-Sensitized Solar Cells", J. Phys. Chem. A, 117, 2013 , 2114--2124, Source
[527]  Philipp Friese, John M. Simmie, Matthias Olzmann, " The reaction of 2", Proceedings of the Combustion Institute, 34, 2013 , 233--239, Source
[526]  Patrick R. L. Keating, David O. Scanlon, Graeme W. Watson, " Computational testing of trivalent dopants in CeO2for improved high-$upkappa$ dielectric behaviour", J. Mater. Chem. C, 1, 2013 , 1093--1098, Source
[525]  O.J. McCarthy, J.P. McGarry, S.B. Leen, " Microstructure-sensitive prediction and experimental validation of fretting fatigue", Wear, 305, 2013 , 100--114, Source
[524]  Nuala M. Caffrey, Daniel Fritsch, Thomas Archer, Stefano Sanvito, Claude Ederer, " Spin-filtering efficiency of ferrimagnetic spinels CoFe2O4and NiFe2O4", Physical Review B, 87, 2013 , , Source
[523]  Nitin Wadnerkar, Niall J. English, " Density functional theory investigations of bismuth vanadate: Effect of hybrid functionals", Computational Materials Science, 74, 2013 , 33--39, Source
[522]  Nisachol Nerngchamnong, Li Yuan, Dong-Chen Qi, Jiang Li, Damien Thompson, Christian A. Nijhuis, " The role of van der Waals forces in the performance of molecular diodes", Nature Nanotechnology, 8, 2013 , 113--118, Source
[521]  Nicola Varini, Davide Ceresoli, Layla Martin-Samos, Ivan Girotto, Carlo Cavazzoni, " Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance", Computer Physics Communications, 184, 2013 , 1827--1833, Source
[520]  Niall J. English, " Dynamical properties of physically adsorbed water molecules at the TiO2 rutile-(110) surface", Chemical Physics Letters, 583, 2013 , 125--130, Source
[519]  Niall English, " Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms", Energies, 6, 2013 , 3072--3081, Source
[518]  N.P. OBrien, M.A. McCarthy, W.A. Curtin, " Improved inter-tube coupling in CNT bundles through carbon ion irradiation", Carbon, 51, 2013 , 173--184, Source
[517]  N.P. OBrien, M.A. McCarthy, W.A. Curtin, " A theoretical quantification of the possible improvement in the mechanical properties of carbon nanotube bundles by carbon ion irradiation", Carbon, 53, 2013 , 346--356, Source
[516]  N. Kelly, D.T. Cawley, F.J. Shannon, J.P. McGarry, " An investigation of the inelastic behaviour of trabecular bone during the press-fit implantation of a tibial component in total knee arthroplasty", Medical Engineering & Physics, 35, 2013 , 1599--1606, Source
[515]  N. F. Quackenbush, J. P. Allen, D. O. Scanlon, S. Sallis, J. A. Hewlett, A. S. Nandur, B. Chen, K. E. Smith, C. Weiland, D. A. Fischer, J. C. Woicik, B. E. White, G. W. Watson, L. F. J. Piper, " Origin of the Bipolar Doping Behavior of SnO from X-ray Spectroscopy and Density Functional Theory", Chemistry of Materials, 25, 2013 , 3114--3123, Source
[514]  Morad M. El-Hendawy, Sateesh Bandaru, Niall J. English, Damian A. Mooney, " Effect of space linkers in dinuclear copper cryptates on the efficiency of atmospheric CO2 uptake: a DFT study", Catalysis Science & Technology, 3, 2013 , 2234, Source
[513]  Morad M. El-Hendawy, Niall J. English, Damian A. Mooney, " Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM", Journal of Molecular Modeling, 19, 2013 , 2329--2334, Source
[512]  Mohamed K. Awad, Morad M. El-Hendawy, Tarek A. Fayed, Safaa Eldin H. Etaiw, Niall J. English, " Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole", Photochemical & Photobiological Sciences, 12, 2013 , 1220, Source
[511]  Michael Nolan, " Modifying ceria (111) with a TiO2 nanocluster for enhanced reactivity", The Journal of Chemical Physics, 139, 2013 , 184710, Source
[510]  Merid Legesse, Michael Nolan, Giorgos Fagas, " Revisiting the Dependence of the Optical and Mobility Gaps of Hydrogenated Amorphous Silicon on Hydrogen Concentration", The Journal of Physical Chemistry C, 117, 2013 , 23956--23963, Source
[509]  Megan Zecevic, Louis De Barros, Christopher J. Bean, Gareth S. OtextquotesingleBrien, Florent Brenguier, " Investigating the source characteristics of long-period (LP) seismic events recorded on Piton de la Fournaise volcano", Journal of Volcanology and Geothermal Research, 258, 2013 , 1--11, Source
[508]  Martin B. Peters, Enda OBrien, Alastair McKinstry, Adam Ralph, " Wind Forecasting Using HARMONIE with Bayes Model Averaging for Fine-tuning", Energy Procedia, 40, 2013 , 95--101, Source
[507]  Mario Burbano, Dario Marrocchelli, Graeme W. Watson, " Strain effects on the ionic conductivity of Y-doped ceria: A simulation study", Journal of Electroceramics, 32, 2013 , 28--36, Source
[506]  Maria Stamenova, Stefano Sanvito, " Dynamical exchange interaction from time-dependent spin density functional theory", Physical Review B, 88, 2013 , , Source
[505]  Marc Casals, Sam Dolan, Adrian C. Ottewill, Barry Wardell, " Self-force and Green function in Schwarzschild spacetime via quasinormal modes and branch cut", Physical Review D, 88, 2013 , , Source
[504]  Mahdi Shirazi, Simon D. Elliott, " Multiple Proton Diffusion and Film Densification in Atomic Layer Deposition Modeled by Density Functional Theory", Chemistry of Materials, 25, 2013 , 878--889, Source
[503]  Mahdi Shirazi, Simon D. Elliott, " Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory", Journal of Computational Chemistry, 35, 2013 , 244--259, Source
[502]  Laura Caboni, Billy Egan, Brendan Kelly, Fernando Blanco, Darren Fayne, Mary J. Meegan, David G. Lloyd, " Structure-Activity Relationships in Non-Ligand Binding Pocket (Non-LBP) Diarylhydrazide Antiandrogens", Journal of Chemical Information and Modeling, 53, 2013 , 2116--2130, Source
[501]  L. Coleman, D. Martin, S. Varghese, S.G. Jennings, C.D. O'Dowd, " Assessment of changing meteorology and emissions on air quality using a regional climate model: Impact on ozone", Atmospheric Environment, 69, 2013 , 198--210, Source
[500]  Kieran P. Somers, John M. Simmie, Fiona Gillespie, Christine Conroy, Grainne Black, Wayne K. Metcalfe, Frederique Battin-Leclerc, Patricia Dirrenberger, Olivier Herbinet, Pierre-Alexandre Glaude, Philippe Dagaut, Casimir Togbe, Kenji Yasunaga, Ravi X. Fernandes, Changyoul Lee, Rupali Tripathi, Henry J. Curran, " A comprehensive experimental and detailed chemical kinetic modelling study of 2", Combustion and Flame, 160, 2013 , 2291--2318, Source
[499]  K.P. Somers, J.M. Simmie, F. Gillespie, U. Burke, J. Connolly, W.K. Metcalfe, F. Battin-Leclerc, P. Dirrenberger, O. Herbinet, P.-A. Glaude, H.J. Curran, " A high temperature and atmospheric pressure experimental and detailed chemical kinetic modelling study of 2-methyl furan oxidation", Proceedings of the Combustion Institute, 34, 2013 , 225--232, Source
[498]  Jorge Mendes, Chong-Wen Zhou, Henry J. Curran, " Theoretical and Kinetic Study of the Reactions of Ketones with HȮ2Radicals. Part I: Abstraction Reaction Channels", J. Phys. Chem. A, 117, 2013 , 4515--4525, Source
[497]  Jorge Mendes, Chong-Wen Zhou, Henry J. Curran, " Theoretical and Kinetic Study of the Hydrogen Atom Abstraction Reactions of Esters with HȮ2Radicals", J. Phys. Chem. A, 117, 2013 , 14006--14018, Source
[496]  Jonathan Mackey, Andrew J. Lim, " Effects of strong magnetic fields on photoionised clouds", High Energy Density Physics, 9, 2013 , 1--7, Source
[495]  John M. Simmie, Kieran P. Somers, Wayne K. Metcalfe, Henry J. Curran, " Substituent effects in the thermochemistry of furans: A theoretical (CBS-QB3", The Journal of Chemical Thermodynamics, 58, 2013 , 117--128, Source
[494]  John M. Simmie, Kieran P. Somers, Kenji Yasunaga, Henry J. Curran, " A Quantum Chemical Study of the Abnormal Reactivity of 2-Methoxyfuran", International Journal of Chemical Kinetics, 45, 2013 , 531--541, Source
[493]  Jeremy P. Allen, John J. Carey, Aron Walsh, David O. Scanlon, Graeme W. Watson, " Electronic Structures of Antimony Oxides", The Journal of Physical Chemistry C, 117, 2013 , 14759--14769, Source
[492]  Jeremy P. Allen, David O. Scanlon, Louis F. J. Piper, Graeme W. Watson, " Understanding the defect chemistry of tin monoxide", Journal of Materials Chemistry C, 1, 2013 , 8194, Source
[491]  Jeremy Lucid, Simone Meloni, Donal MacKernan, Eckhard Spohr, Giovanni Ciccotti, " Probing the Structures of Hydrated Nafion in Different Morphologies Using Temperature-Accelerated Molecular Dynamics Simulations", The Journal of Physical Chemistry C, 117, 2013 , 774--782, Source
[490]  James P. Gleeson, " Binary-State Dynamics on Complex Networks: Pair Approximation and Beyond", Physical Review X, 3, 2013 , , Source
[489]  James A. Grogan, Sean B. Leen, Peter E. McHugh, " Optimizing the design of a bioabsorbable metal stent using computer simulation methods", Biomaterials, 34, 2013 , 8049--8060, Source
[488]  JENNIFER F. Courtney, PETER Lynch, CONOR Sweeney, " High resolution forecasting for wind energy applications using Bayesian model averaging", Tellus A: Dynamic Meteorology and Oceanography, 65, 2013 , 19669, Source
[487]  J.A. Grogan, S.B. Leen, P.E. McHugh, " Influence of statistical size effects on the plastic deformation of coronary stents", Journal of the Mechanical Behavior of Biomedical Materials, 20, 2013 , 61--76, Source
[486]  Harish Kumar Chakravarty, Ravi X. Fernandes, " Reaction Kinetics of Hydrogen Abstraction Reactions by Hydroperoxyl Radical from 2-Methyltetrahydrofuran and 2", J. Phys. Chem. A, 117, 2013 , 5028--5041, Source
[485]  Francesco Carbone, Denys Dutykh, John M. Dudley, Frederic Dias, " Extreme wave runup on a vertical cliff", Geophysical Research Letters, 40, 2013 , 3138--3143, Source
[484]  Enda P. Dowling, William Ronan, J. Patrick McGarry, " Computational investigation of in situ chondrocyte deformation and actin cytoskeleton remodelling under physiological loading", Acta Biomaterialia, 9, 2013 , 5943--5955, Source
[483]  Emer M. Feerick, Jim Kennedy, Hannan Mullett, David FitzPatrick, Patrick McGarry, " Investigation of metallic and carbon fibre PEEK fracture fixation devices for three-part proximal humeral fractures", Medical Engineering & Physics, 35, 2013 , 712--722, Source
[482]  Emer M Feerick, Xiangyi (Cheryl) Liu, Patrick McGarry, " Anisotropic mode-dependent damage of cortical bone using the extended finite element method (XFEM)", Journal of the Mechanical Behavior of Biomedical Materials, 20, 2013 , 77--89, Source
[481]  David Martin, Fergal Boyle, " Finite element analysis of balloon-expandable coronary stent deployment: Influence of angioplasty balloon configuration", International Journal for Numerical Methods in Biomedical Engineering, 29, 2013 , 1161--1175, Source
[480]  Darren Fayne, " Ligand-Based Molecular Design Using Pseudoreceptors", De novo Molecular Design, book, 2013 , 227--244, Source
[479]  Darren Fayne, " De-peptidising protein-protein interactions - big jobs for small molecules", Drug Discovery Today: Technologies, 10, 2013 , e467--e474, Source
[478]  Dario Marrocchelli, Mathieu Salanne, Graeme W Watson, " Effects of Li-ion vacancies on the ionic conduction mechanism of LiMgSO4F", Modelling and Simulation in Materials Science and Engineering, 21, 2013 , 074003, Source
[477]  Damien Thompson, Mateusz Sikora, Piotr Szymczak, Marek Cieplak, " A multi-scale molecular dynamics study of the assembly of micron-size supraparticles from 30 nm alkyl-coated nanoparticles", Physical Chemistry Chemical Physics, 15, 2013 , 8132, Source
[476]  D.J. ODwyer, N.P. ODowd, C.T. McCarthy, " Micromechanical investigation of damage processes at composite-adhesive interfaces", Composites Science and Technology, 86, 2013 , 61--69, Source
[475]  D. Katsikadakos, C.-W. Zhou, J.M. Simmie, H.J. Curran, P.A. Hunt, Y. Hardalupas, A.M.K.P. Taylor, " Rate constants of hydrogen abstraction by methyl radical from n-butanol and a comparison of CanTherm", Proceedings of the Combustion Institute, 34, 2013 , 483--491, Source
[474]  Claire C. Morgan, Peter G. Foster, Andrew E. Webb, Davide Pisani, James O. McInerney, Mary J. OConnell, " Heterogeneous Models Place the Root of the Placental Mammal Phylogeny", Molecular Biology and Evolution, 30, 2013 , 2145--2156, Source
[473]  Claire C Morgan, Ann M Mc Cartney, Mark TA Donoghue, Noeleen B Loughran, Charles Spillane, Emma C Teeling, Mary J OConnell, " Molecular adaptation of telomere associated genes in mammals", BMC Evolutionary Biology, 13, 2013 , 251, Source
[472]  Ciara Moran, Gemma K. Kinsella, Zai-Rong Zhang, Sarah Perrett, Gary W. Jones, " ", G3&$mathsemicolon$#58$mathsemicolon$ Genes$vert$Genomes$vert$Genetics, 3, 2013 , 1409--1418, Source
[471]  Christopher J. Bean, Louis De Barros, Ivan Lokmer, Jean-Philippe Metaxian, Gareth O Brien, Shane Murphy, " Long-period seismicity in the shallow volcanic edifice formed from slow-rupture earthquakes", Nature Geoscience, 7, 2013 , 71--75, Source
[470]  Chong-Wen Zhou, Stephen J. Klippenstein, John M. Simmie, Henry J. Curran, " Theoretical kinetics for the decomposition of iso-butanol and related reactions", Proceedings of the Combustion Institute, 34, 2013 , 501--509, Source
[469]  Chong-Wen Zhou, Jorge Mendes, Henry J. Curran, " Theoretical and Kinetic Study of the Reaction of Ethyl Methyl Ketone with HȮ2forT", J. Phys. Chem. A, 117, 2013 , 4526--4533, Source
[468]  Buket Benek Gursoy, Steve Kirkland, Oliver Mason, Sergei Sergeev, " On the Markov chain tree theorem in the Max algebra", Electronic Journal of Linear Algebra, 26, 2013 , , Source
[467]  Buket Benek Gursoy, Oliver Mason, Sergeitextasciibreve Sergeev, " The analytic hierarchy process", Linear Algebra and its Applications, 438, 2013 , 2911--2928, Source
[466]  Brian K. Meredith, Donagh P. Berry, Francis Kearney, Emma K. Finlay, Alan G. Fahey, Daniel G. Bradley, David J. Lynn, " A genome-wide association study for somatic cell score using the Illumina high-density bovine beadchip identifies several novel QTL potentially related to mastitis susceptibility", Frontiers in Genetics, 4, 2013 , , Source
[465]  Aron Walsh, Aoife B. Kehoe, Douglas J. Temple, Graeme W. Watson, David O. Scanlon, " PbO2: from semi-metal to transparent conducting oxide by defect chemistry control", Chem. Commun., 49, 2013 , 448--450, Source
[464]  Apostolos A. Christou, " Orbital clustering of martian Trojans: An asteroid family in the inner Solar System?", Icarus, 224, 2013 , 144--153, Source
[463]  Anna Iwaszuk, P. A. Mulheran, Michael Nolan, " TiO2 nanocluster modified-rutile TiO2 photocatalyst: a first principles investigation", Journal of Materials Chemistry A, 1, 2013 , 2515, Source
[462]  Anna Iwaszuk, Michael Nolan, " SnO-nanocluster modified anatase TiO2 photocatalyst: exploiting the Sn(ii) lone pair for a new photocatalyst material with visible light absorption and charge carrier separation", Journal of Materials Chemistry A, 1, 2013 , 6670, Source
[461]  Anna Iwaszuk, Michael Nolan, " Lead oxide-modified TiO2 photocatalyst: tuning light absorption and charge carrier separation by lead oxidation state", Catalysis Science & Technology, 3, 2013 , 2000, Source
[460]  Anna Iwaszuk, Michael Nolan, Qiliang Jin, Musashi Fujishima, Hiroaki Tada, " Origin of the Visible-Light Response of Nickel(II) Oxide Cluster Surface Modified Titanium(IV) Dioxide", The Journal of Physical Chemistry C, 117, 2013 , 2709--2718, Source
[459]  Alin Marin Elena, Simone Meloni, Giovanni Ciccotti, " Equilibrium and Rate Constants", J. Phys. Chem. A, 117, 2013 , 13039--13050, Source
[458]  Alexey Boyarsky, Denys Malyshev, Oleg Ruchayskiy, " Spectral and spatial variations of the diffuse $upgamma$-ray background in the vicinity of the Galactic plane and possible nature of the feature at 130hspace0.167emGeV", Physics of the Dark Universe, 2, 2013 , 90--96, Source
[457]  Agnieszka Indiana Olbert, Stephen Nash, Conleth Cunnane, Michael Hartnett, " Tidetextendashsurge interactions and their effects on total sea levels in Irish coastal waters", Ocean Dynamics, 63, 2013 , 599--614, Source
[456]  Abdallah I. Hassaballah, Mohsen A. Hassan, Azizi N. Mardi, Mohd Hamdi, " An Inverse Finite Element Method for Determining the Tissue Compressibility of Human Left Ventricular Wall during the Cardiac Cycle", PLoS ONE, 8, 2013 , e82703, Source
[455]  Aaron Martin, Roisin D. Moriarty, Conor Long, Robert J. Forster, Tia E. Keyes, " Naphthyridyl-Substituted 4", Asian Journal of Organic Chemistry, 2, 2013 , 763--778, Source

2012

[454]  Trevor Tyson, Georgina OtextquotesingleMahony Zamora, Simon Wong, Mairin Skelton, Brian Daly, John T Jones, Eoin D Mulvihill, Benjamin Elsworth, Mark Phillips, Mark Blaxter, Ann M Burnell, " A molecular analysis of desiccation tolerance mechanisms in the anhydrobiotic nematode Panagrolaimus superbus using expressed sequenced tags", BMC Research Notes, 5, 2012 , 68, Source
[453]  Tido Semmler, Ray McGrath, Shiyu Wang, " The impact of Arctic sea ice on the Arctic energy budget and on the climate of the Northern mid-latitudes", Climate Dynamics, 39, 2012 , 2675--2694, Source
[452]  Suraj Soman, Gurmeet Singh Bindra, Avishek Paul, Robert Groarke, Jennifer C. Manton, Finn M. Connaughton, Martin Schulz, Danilo Dini, Conor Long, Mary T. Pryce, Johannes G. Vos, " Wavelength dependent photocatalytic H2 generation using iridium-Pt/Pd complexes", Dalton Transactions, 41, 2012 , 12678, Source
[451]  Shane McDermott, J C Greer, " Many-electron scattering applied to atomic point contacts", Journal of Physics: Condensed Matter, 24, 2012 , 125602, Source
[450]  Saurabh Agrawal, Pratibha Dev, Niall J. English, K. Ravindranathan Thampi, J. M. D. MacElroy, " A TD-DFT study of the effects of structural variations on the photochemistry of polyenedyes", Chem. Sci., 3, 2012 , 416--424, Source
[449]  S. W. Verbruggen, T. J. Vaughan, L. M. McNamara, " Strain amplification in bone mechanobiology: a computational investigation of the in vivo mechanics of osteocytes", Journal of The Royal Society Interface, 9, 2012 , 2735--2744, Source
[448]  S. R. Duddy, S. C. Lowry, S. D. Wolters, A. Christou, P. Weissman, S. F. Green, B. Rozitis, " Physical and dynamical characterisation of the unbound asteroid pair 7343-154634", Astronomy & Astrophysics, 539, 2012 , A36, Source
[447]  S. R. Duddy, S. C. Lowry, A. Christou, S. D. Wolters, B. Rozitis, S. F. Green, P. R. Weissman, " Spectroscopic observations of unbound asteroid pairs using the WHTding72", Monthly Notices of the Royal Astronomical Society, 429, 2012 , 63--74, Source
[446]  S. Delaney, P. Dempsey, P. Duffy, T. P. Downes, " A new time-dependent finite-difference method for relativistic shock acceleration", Monthly Notices of the Royal Astronomical Society, 420, 2012 , 3360--3367, Source
[445]  Run Long, Niall J English, " Band gap engineering of (N", New Journal of Physics, 14, 2012 , 053007, Source
[444]  Ronan D. Murphy, Jennifer Conlon, Tayyaub Mansoor, Sorin Luca, Sara M. Vaiana, Nicolae-Viorel Buchete, " Conformational dynamics of human IAPP monomers", Biophysical Chemistry, 167, 2012 , 1--7, Source
[443]  Riona Ni Ghriallais, Mark Bruzzi, " Self-expanding stent modelling and radial force accuracy", Computer Methods in Biomechanics and Biomedical Engineering, 17, 2012 , 318--333, Source
[442]  R. Feuda, S. C. Hamilton, J. O. McInerney, D. Pisani, " Metazoan opsin evolution reveals a simple route to animal vision", Proceedings of the National Academy of Sciences, 109, 2012 , 18868--18872, Source
[441]  Qiliang Jin, Musashi Fujishima, Michael Nolan, Anna, " Photocatalytic Activities of Tin(IV) Oxide Surface-Modified Titanium(IV) Dioxide Show a Strong Sensitivity to the TiO2 Crystal Form", The Journal of Physical Chemistry C, 116, 2012 , 12621--12626, Source
[440]  Pavle Mocilac, Katie Donnelly, John F. Gallagher, " Structural systematics and conformational analyses of a 3 texttimes 3 isomer grid of fluoro-N-(pyridyl)benzamides: physicochemical correlations", Acta Crystallographica Section B Structural Science, 68, 2012 , 189--203, Source
[439]  Paulo Ditarso Maciel, Francisco Brasileiro, Ricardo Araujo Santos, David Candeia, Raquel Lopes, Marcus Carvalho, Renato Miceli, Nazareno Andrade, Miranda Mowbray, " Business-driven short-term management of a hybrid IT infrastructure", Journal of Parallel and Distributed Computing, 72, 2012 , 106--119, Source
[438]  Paul Nolan, Peter Lynch, Conor Sweeney, " Simulating the future wind energy resource of Ireland using the COSMO-CLM model", Wind Energy, 17, 2012 , 19--37, Source
[437]  Patrick R. L. Keating, David O. Scanlon, Benjamin J. Morgan, Natasha M. Galea, Graeme W. Watson, " Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA$mathplus$U Approach", The Journal of Physical Chemistry C, 116, 2012 , 2443--2452, Source
[436]  Noeleen B. Loughran, Sara Hinde, Sally McCormick-Hill, Kevin G. Leidal, Sarah Bloomberg, Sinead T. Loughran, Brendan OConnor, Ciaran OtextquotesingleFagain, William M. Nauseef, Mary J. OConnell, " Functional Consequence of Positive Selection Revealed through Rational Mutagenesis of Human Myeloperoxidase", Molecular Biology and Evolution, 29, 2012 , 2039--2046, Source
[435]  Noel M. Harrison, Pat McDonnell, Liam Mullins, Niall Wilson, Denis OMahoney, Peter E. McHugh, " Failure modelling of trabecular bone using a non-linear combined damage and fracture voxel finite element approach", Biomechanics and Modeling in Mechanobiology, 12, 2012 , 225--241, Source
[434]  Nicola Varini, Niall J. English, Christian R. Trott, " Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms", Energies, 5, 2012 , 3526--3533, Source
[433]  Nicola Kelly, Noel M. Harrison, Pat McDonnell, J. Patrick McGarry, " An experimental and computational investigation of the post-yield behaviour of trabecular bone during vertebral device subsidence", Biomechanics and Modeling in Mechanobiology, 12, 2012 , 685--703, Source
[432]  Musashi Fujishima, Qiliang Jin, Hironori Yamamoto, Hiroaki Tada, Michael Nolan, " Tin oxide-surface modified anatase titanium(iv) dioxide with enhanced UV-light photocatalytic activity", Phys. Chem. Chem. Phys., 14, 2012 , 705--711, Source
[431]  Morad M. El-Hendawy, Niall J. English, Damian A. Mooney, " Mechanism of Atmospheric CO2 Fixation in the Cavities of a Dinuclear Cryptate", Inorganic Chemistry, 51, 2012 , 5282--5288, Source
[430]  Mingming Tong, David J Browne, " Smoothed particle hydrodynamics modelling of the fluid flow and heat transfer in the weld pool during laser spot welding", IOP Conference Series: Materials Science and Engineering, 27, 2012 , 012080, Source
[429]  Michael W. George, Conor Long, Mary T. Pryce, Xue-Zhong Sun, Khuong Q. Vuong, " A Combined Theoretical and Experimental Study on the Wavelength-Dependent Photophysics of ($upeta$6-benzene)Mo(CO)3", Organometallics, 31, 2012 , 268--272, Source
[428]  Michael Nolan, " First-Principles Prediction of New Photocatalyst Materials with Visible-Light Absorption and Improved Charge Separation: Surface Modification of Rutile TiO2 with Nanoclusters of MgO and Ga2O3", ACS Applied Materials & Interfaces, 4, 2012 , 5863--5871, Source
[427]  Michael Nolan, " Charge transfer and formation of reduced Ce3$mathplus$ upon adsorption of metal atoms at the ceria (110) surface", The Journal of Chemical Physics, 136, 2012 , 134703, Source
[426]  Michael Nolan, Yaroslava Lykhach, Nataliya Tsud, Tomavs Skala, Thorsten Staudt, Kevin C. Prince, Vladimir Matolin, Jörg Libuda, " On the interaction of Mg with the (111) and (110) surfaces of ceria", Phys. Chem. Chem. Phys., 14, 2012 , 1293--1301, Source
[425]  Michael Nolan, Merid Legesse, Giorgos Fagas, " Surface orientation effects in crystalline-amorphous silicon interfaces", Physical Chemistry Chemical Physics, 14, 2012 , 15173, Source
[424]  Michael Nolan, Anna Iwaszuk, Hiroaki Tada, " Molecular Metal Oxide Cluster-Surface Modified Titanium(IV) Dioxide Photocatalysts", Australian Journal of Chemistry, 65, 2012 , 624, Source
[423]  Mathieu Salanne, Dario Marrocchelli, Graeme W. Watson, " Cooperative Mechanism for the Diffusion of Li$mathplus$ Ions in LiMgSO4F", The Journal of Physical Chemistry C, 116, 2012 , 18618--18625, Source
[422]  M. Mantega, I. Rungger, B. Naydenov, J. J. Boland, S. Sanvito, " Spectroscopic characterization of a single dangling bond on a bare Si(100)-c(4texttimes2) surface forn- andp-type doping", Physical Review B, 86, 2012 , , Source
[421]  M. Chernyakova, A. Neronov, S. Molkov, D. Malyshev, A. Lutovinov, G. Pooley, " SUPERORBITAL MODULATION OF X-RAY EMISSION FROM GAMMA-RAY BINARY LSI $mathplus$61 303", The Astrophysical Journal, 747, 2012 , L29, Source
[420]  M. Abdalla, K. Rueangritsarakul, M. Jones, B. Osborne, M. Helmy, B. Roth, J. Burke, P. Nolan, P. Smith, M. Williams, " How Effective is Reduced Tillage-Cover Crop Management in Reducing N2O Fluxes from Arable Crop Soils?", Water, 223, 2012 , 5155--5174, Source
[419]  Luca Lamagna, Claudia Wiemer, Michele Perego, Sabina Spiga, Jesus Rodriguez, David Santiago Coll, Maria Elena Grillo, Sylwia Klejna, Simon D. Elliott, " Mechanisms for Substrate-Enhanced Growth during the Early Stages of Atomic Layer Deposition of Alumina onto Silicon Nitride Surfaces", Chemistry of Materials, 24, 2012 , 1080--1090, Source
[418]  Liuming Liu, , Graham Moir, Michael Peardon, Sinead M. Ryan, Christopher E. Thomas, Pol Vilaseca, Jozef J. Dudek, Robert G. Edwards, Balint Joo, David G. Richards, " Excited and exotic charmonium spectroscopy from lattice QCD", Journal of High Energy Physics, 2012, 2012 , , Source
[417]  Lida Ansari, Giorgos Fagas, Jean-Pierre Colinge, James C. Greer, " A Proposed Confinement Modulated Gap Nanowire Transistor Based on a Metal (Tin)", Nano Letters, 12, 2012 , 2222--2227, Source
[416]  Lida Ansari, Baruch Feldman, Giorgos Fagas, Jean-Pierre Colinge, James C. Greer, " Subthreshold behavior of junctionless silicon nanowire transistors from atomic scale simulations", Solid-State Electronics, 71, 2012 , 58--62, Source
[415]  L. OtextquotesingleC. Drury, T. P. Downes, " Turbulent magnetic field amplification driven by cosmic ray pressure gradients", Monthly Notices of the Royal Astronomical Society, 427, 2012 , 2308--2313, Source
[414]  L Huijse, D Mehta, N Moran, K Schoutens, J Vala, " Supersymmetric lattice fermions on the triangular lattice: superfrustration and criticality", New Journal of Physics, 14, 2012 , 073002, Source
[413]  Kevin S. Eccles, Robin E. Morrison, Stephen P. Stokes, Graham E. OMahony, John A. Hayes, Dawn M. Kelly, Noel M. OBoyle, Laszlo Fabian, Humphrey A. Moynihan, Anita R. Maguire, Simon E. Lawrence, " Utilizing Sulfoxide$cdotp$$cdotp$$cdotp$Iodine Halogen Bonding for Cocrystallization", Crystal Growth & Design, 12, 2012 , 2969--2977, Source
[412]  John M. Simmie, " Kinetics and Thermochemistry of 2", J. Phys. Chem. A, 116, 2012 , 4528--4538, Source
[411]  Jacek Zeglinski, Michael Nolan, Michael Bredol, Andrea Schatte, Syed A. M. Tofail, " Unravelling the specific site preference in doping of calcium hydroxyapatite with strontium from ab initio investigations and Rietveld analyses", Physical Chemistry Chemical Physics, 14, 2012 , 3435, Source
[410]  J.A. Grogan, S.B. Leen, P.E. McHugh, " Comparing coronary stent material performance on a common geometric platform through simulated bench testing", Journal of the Mechanical Behavior of Biomedical Materials, 12, 2012 , 129--138, Source
[409]  Ian P. Clark, Michael W. George, Gregory M. Greetham, Emma C. Harvey, Conor Long, Jennifer C. Manton, Hazel McArdle, Mary T. Pryce, " Photochemistry of ($upeta$6-Anisole)Cr(CO)3and ($upeta$6-Thioanisole)Cr(CO)3: Evidence for a Photoinduced Haptotropic Shift of the Thioanisole Ligand", J. Phys. Chem. A, 116, 2012 , 962--969, Source
[408]  Grazia Cottone, Gianluca Lattanzi, Giovanni Ciccotti, Ron Elber, " Multiphoton Absorption of Myoglobin-Nitric Oxide Complex: Relaxation by D-NEMD of a Stationary State", The Journal of Physical Chemistry B, 116, 2012 , 3397--3410, Source
[407]  Gleb Y. Solomentsev, Niall J. English, Damian A. Mooney, " Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide", Journal of Computational Chemistry, 33, 2012 , 917--923, Source
[406]  Fernando Blanco, Billy Egan, Laura Caboni, Jose Elguero, John OBrien, Thomas McCabe, Darren Fayne, Mary J. Meegan, David G. Lloyd, " Study ofE/ZIsomerization in a Series of Novel Non-ligand Binding Pocket Androgen Receptor Antagonists", Journal of Chemical Information and Modeling, 52, 2012 , 2387--2397, Source
[405]  E. P. Dowling, W. Ronan, G. Ofek, V. S. Deshpande, R. M. McMeeking, K. A. Athanasiou, J. P. McGarry, " The effect of remodelling and contractility of the actin cytoskeleton on the shear resistance of single cells: a computational and experimental investigation", Journal of The Royal Society Interface, 9, 2012 , 3469--3479, Source
[404]  Douglas J. Temple, Aoife B. Kehoe, Jeremy P. Allen, Graeme W. Watson, David O. Scanlon, " Geometry", The Journal of Physical Chemistry C, 116, 2012 , 7334--7340, Source
[403]  Dong-Feng Li, Noel P. ODowd, " Investigating Ductile Failure at the Microscale in Engineering Steels: A Micromechanical Finite Element Model", Volume 6: Materials and Fabrication, book, 2012 , , Source
[402]  Derek T. Cawley, Nicola Kelly, Andrew Simpkin, Fintan J. Shannon, J. Patrick McGarry, " Full and surface tibial cementation in total knee arthroplasty: A biomechanical investigation of stress distribution and remodeling in the tibia", Clinical Biomechanics, 27, 2012 , 390--397, Source
[401]  David O. Scanlon, Graeme W. Watson, " On the possibility of p-type SnO2", Journal of Materials Chemistry, 22, 2012 , 25236, Source
[400]  David Feller, John M. Simmie, " High-Level ab Initio Enthalpies of Formation of 2", J. Phys. Chem. A, 116, 2012 , 11768--11775, Source
[399]  Daniel K. Nevin, Martin B. Peters, Giorgio Carta, Darren Fayne, David G. Lloyd, " Integrated Virtual Screening for the Identification of Novel and Selective Peroxisome Proliferator-Activated Receptor (PPAR) Scaffolds", Journal of Medicinal Chemistry, 55, 2012 , 4978--4989, Source
[398]  Damien Thompson, Jens P. Hermes, Aidan J. Quinn, Marcel Mayor, " Scanning the Potential Energy Surface for Synthesis of Dendrimer-Wrapped Gold Clusters: Design Rules for True Single-Molecule Nanostructures", ACS Nano, 6, 2012 , 3007--3017, Source
[397]  D.J. ODwyer, N.P. ODowd, C.T. McCarthy, " Investigation of strain hardening effects under in-plane shear of unidirectional composite materials", Computational Materials Science, 64, 2012 , 179--182, Source
[396]  D Weidt, L Figiel, M Buggy, " Prediction of energy absorption characteristics of aligned carbon nanotube/epoxy nanocomposites", IOP Conference Series: Materials Science and Engineering, 40, 2012 , 012028, Source
[395]  Conor Long, " Potential Energy Mapping of the Excited-States of ($upeta$6-Arene)Cr(CO)3Complexes: the Evolution Toward CO-Loss or Haptotropic Shift Processes", J. Phys. Chem. A, 116, 2012 , 6845--6850, Source
[394]  Conor Briody, Barry Duignan, Steve Jerrams, John Tiernan, " The implementation of a visco-hyperelastic numerical material model for simulating the behaviour of polymer foam materials", Computational Materials Science, 64, 2012 , 47--51, Source
[393]  Colin ODowd, Darius Ceburnis, Jurgita Ovadnevaite, Giovanni Martucci, Jakub Bialek, Ciaran Monahan, Harald Berresheim, Aditya Vaishya, Tomas Grigas, S. Gerard Jennings, Philip McVeigh, Saji Varghese, Robert Flanagan, Damien Martin, Eoin Moran, Keith Lambkin, Tido Semmler, Cinzia Perrino, Ray McGrath, " The Eyjafjallajökull ash plume - Part I: Physical", Atmospheric Environment, 48, 2012 , 129--142, Source
[392]  Claire C Morgan, Kabita Shakya, Andrew Webb, Thomas A Walsh, Mark Lynch, Christine E Loscher, Heather J Ruskin, Mary J OConnell, " Colon cancer associated genes exhibit signatures of positive selection at functionally significant positions", BMC Evolutionary Biology, 12, 2012 , 114, Source
[391]  Chong-Wen Zhou, John M. Simmie, Henry J. Curran, " Rate constants for hydrogen abstraction by HȮ2 from n-butanol", International Journal of Chemical Kinetics, 44, 2012 , 155--164, Source
[390]  Cathal O Broin, L.A.A. Nikolopoulos, " An OpenCL implementation for the solution of the time-dependent Schrödinger equation on GPUs and CPUs", Computer Physics Communications, 183, 2012 , 2071--2080, Source
[389]  Caroline Eozenou, Anaïs Vitorino Carvalho, Niamh Forde, Corinne Giraud-Delville, Laurence Gall, Pat Lonergan, Aurelie Auguste, Gilles Charpigny, Christophe Richard, Maëlle Pannetier, Olivier Sandra, " FOXL2 Is Regulated During the Bovine Estrous Cycle and Its Expression in the Endometrium Is Independent of Conceptus-Derived Interferon Tau1", Biology of Reproduction, 87, 2012 , , Source
[388]  C.A. Sweeney, P.E. McHugh, J.P. McGarry, S.B. Leen, " Micromechanical methodology for fatigue in cardiovascular stents", International Journal of Fatigue, 44, 2012 , 202--216, Source
[387]  C. ODwyer, G. Gannon, D. McNulty, D. N. Buckley, D. Thompson, " Accommodating Curvature in a Highly Ordered Functionalized Metal Oxide Nanofiber: Synthesis", Chemistry of Materials, 24, 2012 , 3981--3992, Source
[386]  C. O'Dowd, S. Varghese, D. Martin, R. Flanagan, A. McKinstry, D. Ceburnis, J. Ovadnevaite, G. Martucci, J. Bialek, C. Monahan, H. Berresheim, A. Vaishya, T. Grigas, Z. McGraw, S.G. Jennings, B. Langmann, T. Semmler, R. McGrath, " The Eyjafjallajökull ash plume - Part 2: Simulating ash cloud dispersion with REMOTE", Atmospheric Environment, 48, 2012 , 143--151, Source
[385]  C. Conway, F. Sharif, J. P. McGarry, P. E. McHugh, " A Computational Test-Bed to Assess Coronary Stent Implantation Mechanics Using a Population-Specific Approach", Cardiovascular Engineering and Technology, 3, 2012 , 374--387, Source
[384]  Brian K Meredith, Francis J Kearney, Emma K Finlay, Daniel G Bradley, Alan G Fahey, Donagh P Berry, David J Lynn, " Genome-wide associations for milk production and somatic cell score in Holstein-Friesian cattle in Ireland", BMC Genetics, 13, 2012 , 21, Source
[383]  Bo-Xue Tian, Leif A. Eriksson, " Catalytic Mechanism and Product Specificity of Oxidosqualene-Lanosterol Cyclase: A QM/MM Study", The Journal of Physical Chemistry B, 116, 2012 , 13857--13862, Source
[382]  B. Egan, C.T. McCarthy, M.A. McCarthy, R.M. Frizzell, " Stress analysis of single-bolt", Composite Structures, 94, 2012 , 1038--1051, Source
[381]  B. Egan, C.T. McCarthy, M.A. McCarthy, P.J. Gray, R.M. Frizzell, " Modelling a single-bolt countersunk composite joint using implicit and explicit finite element analysis", Computational Materials Science, 64, 2012 , 203--208, Source
[380]  Aurab Chakrabarty, Charles H. Patterson, " Transition levels of defects in ZnO: Total energy and Janaktextquotesingles theorem methods", The Journal of Chemical Physics, 137, 2012 , 054709, Source
[379]  Aoife Doherty, David Alvarez-Ponce, James O. McInerney, " Increased Genome Sampling Reveals a Dynamic Relationship between Gene Duplicability and the Structure of the Primate Protein-Protein Interaction Network", Molecular Biology and Evolution, 29, 2012 , 3563--3573, Source
[378]  Antoinette S. Perry, Gillian OtextquotesingleHurley, Omer A. Raheem, Kevin Brennan, Simon Wong, Anthony OtextquotesingleGrady, Anne-Marie Kennedy, Laure Marignol, Therese M. Murphy, Linda Sullivan, Ciara Barrett, Barbara Loftus, John Thornhill, Stephen M. Hewitt, Mark Lawler, Elaine Kay, Thomas Lynch, Donal Hollywood, " Gene expression and epigenetic discovery screen reveal methylation of SFRP2 in prostate cancer", International Journal of Cancer, 132, 2012 , 1771--1780, Source
[377]  Alberto Giacomello, Simone Meloni, Mauro Chinappi, Carlo Massimo Casciola, " Cassie-Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram", Langmuir, 28, 2012 , 10764--10772, Source
[376]  Ahmet Tuna Bolukbasi, Jiri Vala, " Rigorous calculations of non-Abelian statistics in the Kitaev honeycomb model", New Journal of Physics, 14, 2012 , 045007, Source
[375]  Agnieszka I. Olbert, Tomasz Dabrowski, Stephen Nash, Michael Hartnett, " Regional modelling of the 21st century climate changes in the Irish Sea", Continental Shelf Research, 41, 2012 , 48--60, Source
[374]  Aaron Martin, Conor Long, Robert J. Forster, Tia E. Keyes, " Near IR emitting BODIPY fluorophores with mega-stokes shifts", Chemical Communications, 48, 2012 , 5617, Source
[373]  A. Neronov, D. Malyshev, M. Chernyakova, A. Lutovinov, " Search for variable gamma-ray emission from the Galactic plane in theFermidata", Astronomy & Astrophysics, 543, 2012 , L9, Source
[372]  A. A. Christou, T. Kwiatkowski, M. Butkiewicz, A. Gulbis, C. W. Hergenrother, S. Duddy, A. Fitzsimmons, " Physical and dynamical characterisation of low $upDelta$VNEA (190491) 2000 FJ10", Astronomy & Astrophysics, 548, 2012 , A63, Source

2011

[371]  William J. McKiver, Zoltan Neufeld, " Resonant plankton patchiness induced by large-scale turbulent flow", Physical Review E, 83, 2011 , , Source
[370]  W. Hazeleger, X. Wang, C. Severijns, S. cStefuanescu, R. Bintanja, A. Sterl, K. Wyser, T. Semmler, S. Yang, B. van den Hurk, T. van Noije, E. van der Linden, K. van der Wiel, " EC-Earth V2.2: description and validation of a new seamless earth system prediction model", Climate Dynamics, 39, 2011 , 2611--2629, Source
[369]  T. P. Downes, S. O'Sullivan, " MULTIFLUID MAGNETOHYDRODYNAMIC TURBULENT DECAY", The Astrophysical Journal, 730, 2011 , 12, Source
[368]  Sylwia Klejna, Simon D. Elliott, " Understanding textquotesingleClean-Uptextquotesingle of III-V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models", Journal of Nanoscience and Nanotechnology, 11, 2011 , 8246--8250, Source
[367]  Sylwia Klejna, Simon D. Elliott, " First-Principles Modeling of the textquotedblleftClean-Uptextquotedblright of Native Oxides during Atomic Layer Deposition onto III-V Substrates", The Journal of Physical Chemistry C, 116, 2011 , 643--654, Source
[366]  Sergio Orlandini, Simone Meloni, Giovanni Ciccotti, " Hydrodynamics from statistical mechanics: combined dynamical-NEMD and conditional sampling to relax an interface between two immiscible liquids", Physical Chemistry Chemical Physics, 13, 2011 , 13177, Source
[365]  Sergio Orlandini, Simone Meloni, Giovanni Ciccotti, " Combining Rare Events Techniques: Phase Change in Si Nanoparticles", Journal of Statistical Physics, 145, 2011 , 812--830, Source
[364]  Saurabh Agrawal, Pratibha Dev, Niall J. English, K. Ravindranathan Thampi, J. M. D. MacElroy, " First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells", Journal of Materials Chemistry, 21, 2011 , 11101, Source
[363]  S. D. Elliott, J. C. Greer, " Structural and energetic origin of defects at the interface between germanium and a high-k dielectric from first principles", Applied Physics Letters, 98, 2011 , 082904, Source
[362]  Ruth B. McCole, Noeleen B. Loughran, Mandeep Chahal, Luis P. Fernandes, Roland G. Roberts, Franca Fraternali, Mary J. OConnell, Rebecca J. Oakey, " A CASE-BY-CASE EVOLUTIONARY ANALYSIS OF FOUR IMPRINTED RETROGENES", Evolution, 65, 2011 , 1413--1427, Source
[361]  Ruoxing Zhang, Ivan Rungger, Stefano Sanvito, Shimin Hou, " Current-induced energy barrier suppression for electromigration from first principles", Physical Review B, 84, 2011 , , Source
[360]  Run Long, Niall J. English, " Tailoring the electronic structure of TiO2by cation codoping from hybrid density functional theory calculations", Physical Review B, 83, 2011 , , Source
[359]  Run Long, Niall J. English, " New Insights into the Band-Gap Narrowing of (N", ChemPhysChem, 12, 2011 , 2604--2608, Source
[358]  Run Long, Niall J. English, " Electronic structure of cation-codoped TiO2 for visible-light photocatalyst applications from hybrid density functional theory calculations", Applied Physics Letters, 98, 2011 , 142103, Source
[357]  Run Long, Niall J. English, " Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid density functional theory calculations", Chemical Physics Letters, 513, 2011 , 218--223, Source
[356]  Run Long, Niall J. English, " Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach", Physical Chemistry Chemical Physics, 13, 2011 , 13698, Source
[355]  Ritwik S. Kavathekar, Niall J. English, J.M.D. MacElroy, " Study of translational", Molecular Physics, 109, 2011 , 2645--2654, Source
[354]  R. Pilevarshahri, I. Rungger, T. Archer, S. Sanvito, N. Shahtahmassebi, " Spin transport in highern-acene molecules", Physical Review B, 84, 2011 , , Source
[353]  Pavle Mocilac, Alan J. Lough, John F. Gallagher, " Structures and conformational analysis of a 3 texttimes 3 isomer grid of nine N-(fluorophenyl)pyridinecarboxamides", CrystEngComm, 13, 2011 , 1899--1909, Source
[352]  Paula Perez Rubio, Stefan Sint, " The running of the Schrödinger functional coupling from four-flavour lattice QCD with staggered quarks", , book, 2011 , , Source
[351]  Paul Nolan, Peter Lynch, Ray McGrath, Tido Semmler, Shiyu Wang, " Simulating climate change and its effects on the wind energy resource of Ireland", Wind Energy, 15, 2011 , 593--608, Source
[350]  P. Tzallas, E. Skantzakis, L. A. A. Nikolopoulos, G. D. Tsakiris, D. Charalambidis, " Extreme-ultraviolet pump-probe studies of one-femtosecond-scale electron dynamics", Nature Physics, 7, 2011 , 781--784, Source
[349]  O.J. McCarthy, J.P. McGarry, S.B. Leen, " A finite element study of microstructure-sensitive plasticity and crack nucleation in fretting", Computational Materials Science, 50, 2011 , 2439--2458, Source
[348]  Nuala M. Caffrey, Thomas Archer, Ivan Rungger, Stefano Sanvito, " Prediction of large bias-dependent magnetoresistance in all-oxide magnetic tunnel junctions with a ferroelectric barrier", Physical Review B, 83, 2011 , , Source
[347]  Noel M. OBoyle, Casey M. Campbell, Geoffrey R. Hutchison, " Computational Design and Selection of Optimal Organic Photovoltaic Materials", The Journal of Physical Chemistry C, 115, 2011 , 16200--16210, Source
[346]  Niall Moran, Graham Kells, Jiri Vala, " Diagonalisation of quantum observables on regular lattices and general graphs", Computer Physics Communications, 182, 2011 , 1083--1092, Source
[345]  Niall J. English, John S. Tse, " Density Fluctuations in Liquid Water", Physical Review Letters, 106, 2011 , , Source
[344]  Morad M. El-Hendawy, Niall J. English, Damian A. Mooney, " A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide", Journal of Molecular Modeling, 17, 2011 , 3151--3162, Source
[343]  Michael T. Browne, Renato Miceli, " Transitioning a message passing interface wavefront sensor model to a graphics processor environment", Integrated Modeling of Complex Optomechanical Systems, book, 2011 , , Source
[342]  Michael Nolan, " Surface modification of TiO2 with metal oxide nanoclusters: a route to composite photocatalytic materials", Chemical Communications, 47, 2011 , 8617, Source
[341]  Michael Nolan, " Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations", Journal of Materials Chemistry, 21, 2011 , 9160, Source
[340]  Michael Nolan, " Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis", Physical Chemistry Chemical Physics, 13, 2011 , 18194, Source
[339]  Michael Nolan, " Charge Compensation and Ce3$mathplus$Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius", The Journal of Physical Chemistry C, 115, 2011 , 6671--6681, Source
[338]  Michael Nolan, Run Long, Niall J. English, Damian A. Mooney, " Hybrid density functional theory description of N- and C-doping of NiO", The Journal of Chemical Physics, 134, 2011 , 224703, Source
[337]  Mark TA Donoghue, Channa Keshavaiah, Sandesh H Swamidatta, Charles Spillane, " Evolutionary origins of Brassicaceae specific genes in Arabidopsis thaliana", BMC Evolutionary Biology, 11, 2011 , , Source
[336]  Mario Burbano, David O. Scanlon, Graeme W. Watson, " Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory", Journal of the American Chemical Society, 133, 2011 , 15065--15072, Source
[335]  Mariella Ippolito, Simone Meloni, " Atomistic structure of amorphous silicon nitride from classical molecular dynamics simulations", Physical Review B, 83, 2011 , , Source
[334]  L. I. Campbell, O. Rota-Stabelli, G. D. Edgecombe, T. Marchioro, S. J. Longhorn, M. J. Telford, H. Philippe, L. Rebecchi, K. J. Peterson, D. Pisani, " MicroRNAs and phylogenomics resolve the relationships of Tardigrada and suggest that velvet worms are the sister group of Arthropoda", Proceedings of the National Academy of Sciences, 108, 2011 , 15920--15924, Source
[333]  L. Huijse, N. Moran, J. Vala, K. Schoutens, " Exact ground states of a staggered supersymmetric model for lattice fermions", Physical Review B, 84, 2011 , , Source
[332]  L. De Barros, I. Lokmer, C. J. Bean, G. S. O'Brien, G. Saccorotti, J.-P. Metaxian, L. Zuccarello, D. Patan`e, " Source mechanism of long-period events recorded by a high-density seismic network during the 2008 eruption on Mount Etna", Journal of Geophysical Research, 116, 2011 , , Source
[331]  K G Godinho, B J Morgan, J P Allen, D O Scanlon, G W Watson, " Chemical bonding in copper-based transparent conducting oxides: CuMO2(M ", Journal of Physics: Condensed Matter, 23, 2011 , 334201, Source
[330]  Jose-Antonio Garate, Niall J. English, Ajay Singh, Kevin M. Ryan, Damian A. Mooney, J. M. D. MacElroy, " Electrophoretic Deposition of Poly(3-decylthiophene) onto Gold-Mounted Cadmium Selenide Nanorods", Langmuir, 27, 2011 , 13506--13513, Source
[329]  Jose Angel Campos-Sandoval, Clara Redondo, Gemma K. Kinsella, Akos Pal, Geraint Jones, Gwen S. Eyre, Simon C. Hirst, John B. C. Findlay, " Fenretinide Derivatives Act as Disrupters of Interactions of Serum Retinol Binding Protein (sRBP) with Transthyretin and the sRBP Receptor", Journal of Medicinal Chemistry, 54, 2011 , 4378--4387, Source
[328]  Jonathan Mackey, Andrew J. Lim, " Effects of magnetic fields on photoionized pillars and globules", Monthly Notices of the Royal Astronomical Society, 412, 2011 , 2079--2094, Source
[327]  John M. Simmie, Wayne K. Metcalfe, " Ab Initio Study of the Decomposition of 2", J. Phys. Chem. A, 115, 2011 , 8877--8888, Source
[326]  Jeremy P. Allen, M. Kristin Nilsson, David O. Scanlon, Graeme W. Watson, " Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3using GGA and hybrid DFT", Physical Review B, 83, 2011 , , Source
[325]  Jeremy P. Allen, David O. Scanlon, Stephen C. Parker, Graeme W. Watson, " Tin Monoxide: Structural Prediction from First Principles Calculations with van der Waals Corrections", The Journal of Physical Chemistry C, 115, 2011 , 19916--19924, Source
[324]  Jeremy P. Allen, David O. Scanlon, Graeme W. Watson, " Electronic structures of silver oxides", Physical Review B, 84, 2011 , , Source
[323]  J.A. Grogan, B.J. OBrien, S.B. Leen, P.E. McHugh, " A corrosion model for bioabsorbable metallic stents", Acta Biomaterialia, 7, 2011 , 3523--3533, Source
[322]  J.-A. Garate, Niall J. English, J. M. D. MacElroy, " Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study", The Journal of Chemical Physics, 134, 2011 , 055110, Source
[321]  Ian P. Clark, Michael W. George, Gregory M. Greetham, Emma C. Harvey, Conor Long, Jennifer C. Manton, Mary T. Pryce, " Photochemistry of ($upeta$6-Arene)Cr(CO)3(Arene ", J. Phys. Chem. A, 115, 2011 , 2985--2993, Source
[320]  Giovanni Ciccotti, Simone Meloni, " Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables", Physical Chemistry Chemical Physics, 13, 2011 , 5952, Source
[319]  Ginka S. Buchner, Ronan D. Murphy, Nicolae-Viorel Buchete, Jan Kubelka, " Dynamics of protein folding: Probing the kinetic network of folding-unfolding transitions with experiment and theory", Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, 1814, 2011 , 1001--1020, Source
[318]  Gareth S. OtextquotesingleBrien, Christopher J. Bean, " An irregular lattice method for elastic wave propagation", Geophysical Journal International, 187, 2011 , 1699--1707, Source
[317]  G. Gannon, C. ODwyer, J. A. Larsson, D. Thompson, " Interdigitating Organic Bilayers Direct the Short Interlayer Spacing in Hybrid Organic-Inorganic Layered Vanadium Oxide Nanostructures", The Journal of Physical Chemistry B, 115, 2011 , 14518--14525, Source
[316]  Erik A. Sperling, Davide Pisani, Kevin J. Peterson, " Molecular paleobiological insights into the origin of the Brachiopoda", Evolution & Development, 13, 2011 , 290--303, Source
[315]  Edgar M. Medina, Gary W. Jones, David A. Fitzpatrick, " Reconstructing the Fungal Tree of Life Using Phylogenomics and a Preliminary Investigation of the Distribution of Yeast Prion-Like Proteins in the Fungal Kingdom", Journal of Molecular Evolution, 73, 2011 , 116--133, Source
[314]  Dong-Feng Li, Noel P. OtextquotesingleDowd, " On the evolution of lattice deformation in austenitic stainless steelstextemdashThe role of work hardening at finite strains", Journal of the Mechanics and Physics of Solids, 59, 2011 , 2421--2441, Source
[313]  Dong-Feng Li, Noel P. ODowd, Catrin M. Davies, Shu-Yan Zhang, " Microscale prediction of deformation in an austenitic stainless steel under uniaxial loading", , book, 2011 , 748--760, Source
[312]  Donagh Hatton, Diarmuid P. OtextquotesingleDonoghue, " Explorations on template-directed genetic repair using ancient ancestors and other templates", Proceedings of the 13th annual conference companion on Genetic and evolutionary computation - GECCO textquotesingle11, book, 2011 , , Source
[311]  David O. Scanlon, Graeme W. Watson, " Uncovering the Complex Behavior of Hydrogen inCu2O", Physical Review Letters, 106, 2011 , , Source
[310]  David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, " The origin of the enhanced oxygen storage capacity of Ce1-x(Pd/Pt)xO2", Physical Chemistry Chemical Physics, 13, 2011 , 4279, Source
[309]  David O. Scanlon, Aoife B. Kehoe, Graeme W. Watson, Martin O. Jones, William I. F. David, David J. Payne, Russell G. Egdell, Peter P. Edwards, Aron Walsh, " Nature of the Band Gap and Origin of the Conductivity ofPbO2Revealed by Theory and Experiment", Physical Review Letters, 107, 2011 , , Source
[308]  Damien Thompson, Simon Coleman, Dermot Diamond, Robert Byrne, " Electronic structure calculations and physicochemical experiments quantify the competitive liquid ion association and probe stabilisation effects for nitrobenzospiropyran in phosphonium-based ionic liquids", Physical Chemistry Chemical Physics, 13, 2011 , 6156, Source
[307]  D. H. Erwin, M. Laflamme, S. M. Tweedt, E. A. Sperling, D. Pisani, K. J. Peterson, " The Cambrian Conundrum: Early Divergence and Later Ecological Success in the Early History of Animals", Science, 334, 2011 , 1091--1097, Source
[306]  Conor P. Sweeney, Peter Lynch, Paul Nolan, " Reducing errors of wind speed forecasts by an optimal combination of post-processing methods", Meteorological Applications, 20, 2011 , 32--40, Source
[305]  Chong-Wen Zhou, John M. Simmie, Henry J. Curran, " Ab initio and kinetic study of the reaction of ketones with O.H for T ", Physical Chemistry Chemical Physics, 13, 2011 , 11175, Source
[304]  Charles H. Patterson, Soumya Banerjee, John F. McGilp, " Optical and phonon excitations of modified Pandey chains at the Si(111)-2texttimes1 surface", Physical Review B, 84, 2011 , , Source
[303]  C. Sweeney, P. Lynch, " Adaptive post-processing of short-term wind forecasts for energy applications", Wind Energy, 14, 2011 , 317--325, Source
[302]  Bryan D. Griffin, Mark Mellett, Antonio Campos-Torres, Gemma K. Kinsella, Bingwei Wang, Paul N. Moynagh, " A poxviral homolog of the Pellino protein inhibits Toll and Toll-like receptor signalling", European Journal of Immunology, 41, 2011 , 798--812, Source
[301]  Brenda Long, Mary Manning, Micheal Burke, Bartholomaeus N. Szafranek, Giuseppe Visimberga, Damien Thompson, James C. Greer, Ian M. Povey, John MacHale, Guaylord Lejosne, Daniel Neumaier, Aidan J. Quinn, " Non-Covalent Functionalization of Graphene Using Self-Assembly of Alkane-Amines", Advanced Functional Materials, 22, 2011 , 717--725, Source
[300]  Borislav Naydenov, Mauro Mantega, Ivan Rungger, Stefano Sanvito, John J. Boland, " Scattered surface charge density: A tool for surface characterization", Physical Review B, 84, 2011 , , Source
[299]  Bo-Xue Tian, Leif A. Eriksson, " Catalytic Mechanism and Roles of Arg197 and Thr183 in theStaphylococcus aureusSortase A Enzyme", The Journal of Physical Chemistry B, 115, 2011 , 13003--13011, Source
[298]  Aurab Chakrabarty, Charles H. Patterson, " Defect-trapped electrons and ferromagnetic exchange in ZnO", Physical Review B, 84, 2011 , , Source
[297]  Aoife B. Kehoe, David O. Scanlon, Graeme W. Watson, " Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO2", Chemistry of Materials, 23, 2011 , 4464--4468, Source
[296]  Anna Iwaszuk, Michael Nolan, " Reactivity of sub 1 nm supported clusters: (TiO2)n clusters supported on rutile TiO2 (110)", Physical Chemistry Chemical Physics, 13, 2011 , 4963, Source
[295]  Anna Iwaszuk, Michael Nolan, " Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches", The Journal of Physical Chemistry C, 115, 2011 , 12995--13007, Source
[294]  Anna Iwaszuk, Michael Nolan, " Charge compensation in trivalent cation doped bulk rutile TiO2", Journal of Physics: Condensed Matter, 23, 2011 , 334207, Source
[293]  Andreas Sterl, Richard Bintanja, Laurent Brodeau, Emily Gleeson, Torben Koenigk, Torben Schmith, Tido Semmler, Camiel Severijns, Klaus Wyser, Shuting Yang, " A look at the ocean in the EC-Earth climate model", Climate Dynamics, 39, 2011 , 2631--2657, Source
[292]  Andras Perl, Alberto Gomez-Casado, Damien Thompson, Henk H. Dam, Pascal Jonkheijm, David N. Reinhoudt, Jurriaan Huskens, " Gradient-driven motion of multivalent ligand molecules along a surface functionalized with multiple receptors", Nature Chemistry, 3, 2011 , 317--322, Source
[291]  Alexander M. Berezhkovskii, Florentina Tofoleanu, Nicolae-Viorel Buchete, " Are Peptides Good Two-State Folders?", Journal of Chemical Theory and Computation, 7, 2011 , 2370--2375, Source
[290]  Agnieszka I. Olbert, Michael Hartnett, Tomasz Dabrowski, Uwe Mikolajewicz, " Long-term inter-annual variability of a cyclonic gyre in the western Irish Sea", Continental Shelf Research, 31, 2011 , 1343--1356, Source
[289]  A. Pertsova, M. Stamenova, S. Sanvito, " Electrical control of spin dynamics in finite one-dimensional systems", Physical Review B, 84, 2011 , , Source
[288]  A. C. Jones, T. P. Downes, " The Kelvin-Helmholtz instability in weakly ionized plasmas: ambipolar-dominated and Hall-dominated flows", Monthly Notices of the Royal Astronomical Society, 418, 2011 , 390--400, Source
[287]  A. C. Jones, T. P. Downes, " The Kelvin-Helmholtz instability in weakly ionized plasmas - II. Multifluid effects in molecular clouds", Monthly Notices of the Royal Astronomical Society, 420, 2011 , 817--828, Source

2010

[286]  Yi Yang, Andre L. Boehman, John M. Simmie, " Uniqueness in the low temperature oxidation of cycloalkanes", Combustion and Flame, 157, 2010 , 2357--2368, Source
[285]  Yi Yang, Andre L. Boehman, John M. Simmie, " Effects of molecular structure on oxidation reactivity of cyclic hydrocarbons: Experimental observations and conformational analysis", Combustion and Flame, 157, 2010 , 2369--2379, Source
[284]  Wilco Hazeleger, Camiel Severijns, Tido Semmler, Simona cStefuanescu, Shuting Yang, Xueli Wang, Klaus Wyser, Emanuel Dutra, Jose M. Baldasano, Richard Bintanja, Philippe Bougeault, Rodrigo Caballero, Annica M. L. Ekman, Jens H. Christensen, Bart van den Hurk, Pedro Jimenez, Colin Jones, Per Kaallberg, Torben Koenigk, Ray McGrath, Pedro Miranda, Twan van Noije, Tim Palmer, Jose A. Parodi, Torben Schmith, Frank Selten, Trude Storelvmo, Andreas Sterl, Honore Tapamo, Martin Vancoppenolle, Pedro Viterbo, Ulrika Willen, " EC-Earth", Bulletin of the American Meteorological Society, 91, 2010 , 1357--1364, Source
[283]  Wayne K. Metcalfe, John M. Simmie, Henry J. Curran, " Ab Initio Chemical Kinetics of Methyl Formate Decomposition: The Simplest Model Biodiesel", J. Phys. Chem. A, 114, 2010 , 5478--5484, Source
[282]  Thomas Archer, Chaitanya Das Pemmaraju, Stefano Sanvito, " Magnetic interaction of Co ions near the (10textbackslashbar$lbrace$1$rbrace$0 ) ZnO surface", New Journal of Physics, 12, 2010 , 083061, Source
[281]  T. A. Holton, D. Pisani, " Deep Genomic-Scale Analyses of the Metazoa Reject Coelomata: Evidence from Single- and Multigene Families Analyzed Under a Supertree and Supermatrix Paradigm", Genome Biology and Evolution, 2, 2010 , 310--324, Source
[280]  Stefano Sanvito, " Surface science: Seeing the spin through", Nature, 467, 2010 , 664--665, Source
[279]  Stefano Sanvito, " Molecular spintronics: The rise of spinterface science", Nature Physics, 6, 2010 , 562--564, Source
[278]  Run Long, Niall J. English, " Synergistic Effects on Band Gap-Narrowing in Titania by Codoping from First-Principles Calculations", Chemistry of Materials, 22, 2010 , 1616--1623, Source
[277]  Run Long, Niall J. English, " First-principles calculation of electronic structure of V-doped anatase TiO2", ChemPhysChem, 11, 2010 , 2606--2611, Source
[276]  Run Long, Niall J. English, " First-Principles Calculation of Synergistic (N", The Journal of Physical Chemistry C, 114, 2010 , 11984--11990, Source
[275]  Run Long, Niall J. English, " Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA$mathplus$U calculations", Chemical Physics Letters, 498, 2010 , 338--344, Source
[274]  Run Long, Niall J. English, " Electronic Structure and Origin of Visible-Light Activity of C-Doped Cubic In2O3from First-Principles Calculations", The Journal of Physical Chemistry C, 114, 2010 , 13942--13946, Source
[273]  Run Long, Niall J. English, " Density functional theory studies of doping in titania", Molecular Simulation, 36, 2010 , 618--632, Source
[272]  Run Long, Niall J. English, Damian A. Mooney, " Electronic structures of N- and C-doped NiO from first-principles calculations", Physics Letters A, 374, 2010 , 1184--1187, Source
[271]  Ruairi Hanafin, Thomas Archer, Stefano Sanvito, " Magnetism of wurtzite CoO nanoclusters", Physical Review B, 81, 2010 , , Source
[270]  Ruairi Hanafin, Stefano Sanvito, " Oxygen defect origin of ferromagnetism in ZnCoO", Journal of Magnetism and Magnetic Materials, 322, 2010 , 1209--1211, Source
[269]  R. Pushker, J.-M. Jacque, D. C. Shields, " Meta-Analysis To Test the Association of HIV-1 nef Amino Acid Differences and Deletions with Disease Progression", Journal of Virology, 84, 2010 , 3644--3653, Source
[268]  R. Davi, G.S. O'Brien, I. Lokmer, C.J. Bean, P. Lesage, M.M. Mora, " Moment tensor inversion of explosive long period events recorded on Arenal volcano", Journal of Volcanology and Geothermal Research, 194, 2010 , 189--200, Source
[267]  Pavle Mocilac, Mark Tallon, Alan J. Lough, John F. Gallagher, " Synthesis", CrystEngComm, 12, 2010 , 3080, Source
[266]  Paul Delaney, James C. Greer, J. Andreas Larsson, " Spin-Polarization Mechanisms of the Nitrogen-Vacancy Center in Diamond", Nano Letters, 10, 2010 , 610--614, Source
[265]  P. McDonnell, N. Harrison, P.E. McHugh, " Investigation of the failure behaviour of vertebral trabecular architectures under uni-axial compression and wedge action loading conditions", Medical Engineering & Physics, 32, 2010 , 569--576, Source
[264]  P. Mc Donnell, N. Harrison, S. Lohfeld, O. Kennedy, Y. Zhang, P.E. Mc Hugh, " Investigation of the mechanical interaction of the trabecular core with an external shell using rapid prototype and finite element models", Journal of the Mechanical Behavior of Biomedical Materials, 3, 2010 , 63--76, Source
[263]  P. A. Mulheran, M. Nolan, C. S. Browne, M. Basham, E. Sanville, R. A. Bennett, " Surface and interstitial Ti diffusion at the rutile TiO2(110) surface", Physical Chemistry Chemical Physics, 12, 2010 , 9763, Source
[262]  Noel M. Harrison, Peter E. McHugh, " Comparison of trabecular bone behavior in core and whole bone samples using high-resolution modeling of a vertebral body", Biomechanics and Modeling in Mechanobiology, 9, 2010 , 469--480, Source
[261]  Nicola M. Boyle, Anthony C. Coleman, Conor Long, Kate L. Ronayne, Wesley R. Browne, Ben L. Feringa, Mary T. Pryce, " Evidence for Cobalt-Cobalt Bond Homolysis and Wavelength-Dependent CO Loss in ($upmu$2-Alkyne)Co2(CO)6Complexes", Inorganic Chemistry, 49, 2010 , 10214--10216, Source
[260]  Nadjib Baadji, Stefan Kuck, Jens Brede, Germar Hoffmann, Roland Wiesendanger, Stefano Sanvito, " Controlled sequential dehydrogenation of single molecules by scanning tunneling microscopy", Physical Review B, 82, 2010 , , Source
[259]  Michael Nolan, " Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces", Chemical Physics Letters, 499, 2010 , 126--130, Source
[258]  Michael Nolan, " Formation of Ce3$mathplus$ at the cerium dioxide (110) surface by doping", Chemical Physics Letters, 492, 2010 , 115--118, Source
[257]  Michael Nolan, Syed A.M. Tofail, " Density functional theory simulation of titanium migration and reaction with oxygen in the early stages of oxidation of equiatomic NiTi alloy", Biomaterials, 31, 2010 , 3439--3448, Source
[256]  Michael Nolan, Simon D. Elliott, " Competing Mechanisms in Atomic Layer Deposition of Er2O3versus La2O3from Cyclopentadienyl Precursors", Chemistry of Materials, 22, 2010 , 117--129, Source
[255]  Mary J. OConnell, " Selection and the Cell Cycle: Positive Darwinian Selection in a Well-Known DNA Damage Response Pathway", Journal of Molecular Evolution, 71, 2010 , 444--457, Source
[254]  Mary J. OConnell, Noeleen B. Loughran, Thomas A. Walsh, Mark T. A. Donoghue, Karl J. Schmid, Charles Spillane, " A phylogenetic approach to test for evidence of parental conflict or gene duplications associated with protein-encoding imprinted orthologous genes in placental mammals", Mammalian Genome, 21, 2010 , 486--498, Source
[253]  M. Nolan, S. A. M. Tofail, " The atomic level structure of the TiO2-NiTi interface", Physical Chemistry Chemical Physics, 12, 2010 , 9742, Source
[252]  M. E. Dieckmann, G. C. Murphy, A. Meli, L. O. C. Drury, " Particle-in-cell simulation of a mildly relativistic collision of an electron-ion plasma carrying a quasi-parallel magnetic field", Astronomy and Astrophysics, 509, 2010 , A89, Source
[251]  M. Chernyakova, D. Malyshev, F. A. Aharonian, R. M. Crocker, D. I. Jones, " THE HIGH-ENERGY", The Astrophysical Journal, 726, 2010 , 60, Source
[250]  Luiz F. C. Pereira, C. G. Rocha, A. Latge, M. S. Ferreira, " A computationally efficient method for calculating the maximum conductance of disordered networks: Application to one-dimensional conductors", Journal of Applied Physics, 108, 2010 , 103720, Source
[249]  Lida Ansari, Baruch Feldman, Giorgos Fagas, Jean-Pierre Colinge, James C. Greer, " Simulation of junctionless Si nanowire transistors with 3 nm gate length", Applied Physics Letters, 97, 2010 , 062105, Source
[248]  Konstantinos Drakakis, Francesco Iorio, Scott Rickard, " The enumeration of Costas arrays of order 28", 2010 IEEE Information Theory Workshop, book, 2010 , , Source
[247]  Kathryn L. Chapman, Gemma K. Kinsella, Alan Cox, Dan Donnelly, John B.C. Findlay, " Interactions of the Melanocortin-4 Receptor with the Peptide Agonist NDP-MSH", Journal of Molecular Biology, 401, 2010 , 433--450, Source
[246]  Kate G. Godinho, John J. Carey, Benjamin J. Morgan, David O. Scanlon, Graeme W. Watson, " Understanding conductivity in SrCu2O2: stability", J. Mater. Chem., 20, 2010 , 1086--1096, Source
[245]  Karthika Raghavan, Heather J. Ruskin, Dimitri Perrin, Francois Goasmat, John Burns, " Computational Micromodel for Epigenetic Mechanisms", PLoS ONE, 5, 2010 , e14031, Source
[244]  Jonathan Mackey, Andrew J. Lim, " Dynamical models for the formation of elephant trunks in Hhspace1emii regions", Monthly Notices of the Royal Astronomical Society, 403, 2010 , 714--730, Source
[243]  Jerzy Moc, John M. Simmie, " Hydrogen Abstraction from n-Butanol by the Hydroxyl Radical: High Level Ab Initio Study of the Relative Significance of Various Abstraction Channels and the Role of Weakly Bound Intermediates", J. Phys. Chem. A, 114, 2010 , 5558--5564, Source
[242]  Javier Mu~noz-Garcia, Zoltan Neufeld, Colin Torney, " Nutrient exposure of chemotactic organisms in small-scale turbulent flows", New Journal of Physics, 12, 2010 , 103043, Source
[241]  J. D. Baran, J. A. Larsson, R. A. J. Woolley, Yan Cong, P. J. Moriarty, A. A. Cafolla, K. Schulte, V. R. Dhanak, " Theoretical and experimental comparison of SnPc", Physical Review B, 81, 2010 , , Source
[240]  J. A. Hanafin, R. McGrath, T. Semmler, S. Wang, P. Lynch, S. Steele-Dunne, P. Nolan, " Air flow and stability indices in GCM future and control runs", International Journal of Climatology, 31, 2010 , 1240--1247, Source
[239]  J. A. Cotton, J. O. McInerney, " Eukaryotic genes of archaebacterial origin are more important than the more numerous eubacterial genes", Proceedings of the National Academy of Sciences, 107, 2010 , 17252--17255, Source
[238]  Irene Yeriskin, Michael Nolan, " Doping of ceria surfaces with lanthanum: a DFT $mathplus$Ustudy", Journal of Physics: Condensed Matter, 22, 2010 , 135004, Source
[237]  Ian P. Clark, Michael W. George, Gregory M. Greetham, Emma C. Harvey, Conor Long, Jennifer C. Manton, Mary T. Pryce, " Excited State Dynamics and Activation Parameters of Remarkably Slow Photoinduced CO Loss from ($upeta$6-Benzene)Cr(CO)3inn-Heptane Solution: A DFT and Picosecond-Time-Resolved Infrared Study", J. Phys. Chem. A, 114, 2010 , 11425--11431, Source
[236]  Gareth S. OBrien, " 3D rotated and standard staggered finite-difference solutions to Biots poroelastic wave equations: Stability condition and dispersion analysis", GEOPHYSICS, 75, 2010 , T111--T119, Source
[235]  Gareth C. Murphy, Mark E. Dieckmann, L. O'C. Drury, " Multidimensional Simulations of Magnetic Field Amplification and Electron Acceleration to Near-Energy Equipartition With Ions by a Mildly Relativistic Quasi-Parallel Plasma Collision", IEEE Transactions on Plasma Science, 38, 2010 , 2985--2992, Source
[234]  GARETH C. MURPHY, MARK E. DIECKMANN, LUKE O'C DRURY, " KINETIC PARTICLE-IN-CELL SIMULATIONS OF ASYMMETRIC QUASI-PARALLEL MILDLY RELATIVISTIC PLASMA COLLISIONS: FIELD AND ELECTRON DYNAMICS", International Journal of Modern Physics D, 19, 2010 , 707--713, Source
[233]  G. S. OBrien, I. Lokmer, L. De Barros, C. J. Bean, G. Saccorotti, J.-P. Metaxian, D. Patane, " Time reverse location of seismic long-period events recorded on Mt Etna", Geophysical Journal International, 184, 2010 , 452--462, Source
[232]  G. S. O'Brien, I. Lokmer, C. J. Bean, " Statistical selection of the "best" seismic source mechanisms from inversions of synthetic volcanic long-period events", Journal of Geophysical Research, 115, 2010 , , Source
[231]  G. Gannon, J. C. Greer, J. A. Larsson, D. Thompson, " Molecular Dynamics Study of Naturally Occurring Defects in Self-Assembled Monolayer Formation", ACS Nano, 4, 2010 , 921--932, Source
[230]  G. C. Murphy, M. E. Dieckmann, L. OC. Drury, " Magnetic vortex growth in the transition layer of a mildly relativistic plasma shock", Physics of Plasmas, 17, 2010 , 110701, Source
[229]  G. C. Murphy, M. E. Dieckmann, A. Bret, L. O C. Drury, " Magnetic field amplification and electron acceleration to near-energy equipartition with ions by a mildly relativistic quasi-parallel plasma protoshock", Astronomy & Astrophysics, 524, 2010 , A84, Source
[228]  G. C. Murphy, J. Ferreira, C. Zanni, " Large scale magnetic fields in viscous resistive accretion disks", Astronomy and Astrophysics, 512, 2010 , A82, Source
[227]  G. Black, H.J. Curran, S. Pichon, J.M. Simmie, V. Zhukov, " Bio-butanol: Combustion properties and detailed chemical kinetic model", Combustion and Flame, 157, 2010 , 363--373, Source
[226]  Francine Kivlehan, Myriam Lefoix, Humphrey A. Moynihan, Damien Thompson, Vladimir I. Ogurtsov, Gregoire Herzog, Damien W.M. Arrigan, " Interaction of acridine-calix[4]arene with DNA at the electrified liquid$vert$liquid interface", Electrochimica Acta, 55, 2010 , 3348--3354, Source
[225]  F. Murphy-Armando, G. Fagas, J. C. Greer, " Deformation Potentials and Electron-Phonon Coupling in Silicon Nanowires", Nano Letters, 10, 2010 , 869--873, Source
[224]  Dong-Feng Li, Noel P. ODowd, Catrin M. Davies, Shu-Yan Zhang, " Evaluating the Mechanical Behavior of 316 Stainless Steel at the Microscale Using Finite Element Modelling and In-Situ Neutron Scattering", ASME 2010 Pressure Vessels and Piping Conference: Volume 6, book, 2010 , , Source
[223]  Dimitri Perrin, Heather J. Ruskin, Tohru Niwa, " Cell type-dependent", Journal of Theoretical Biology, 264, 2010 , 570--577, Source
[222]  Dimitri Perrin, Heather J Ruskin, Martin Crane, " Model refinement through high-performance computing: an agent-based HIV example", Immunome Research, 6, 2010 , S3, Source
[221]  David O. Scanlon, Kate G. Godinho, Benjamin J. Morgan, Graeme W. Watson, " Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights", The Journal of Chemical Physics, 132, 2010 , 024707, Source
[220]  David O. Scanlon, Graeme W. Watson, " Stability", Applied Physics Letters, 97, 2010 , 131904, Source
[219]  Daniel Fritsch, Claude Ederer, " Epitaxial strain effects in the spinel ferritesCoFe2O4andNiFe2O4from first principles", Physical Review B, 82, 2010 , , Source
[218]  Daniel Burke, Nicholas Devaney, " Enhanced faint companion photometry and astrometry using wavelength diversity", Journal of the Optical Society of America A, 27, 2010 , A246, Source
[217]  D. Malyshev, S. Gabici, L. OtextquotesingleC. Drury, F. A. Aharonian, " A simple model for electron plasma heating in supernova remnants", Astronomy and Astrophysics, 521, 2010 , A14, Source
[216]  Clara Moldovan, Damien Thompson, " Molecular dynamics of the hydrophobic patch that immobilizes hydrophobin protein HFBII on silicon", Journal of Molecular Modeling, 17, 2010 , 2227--2235, Source
[215]  Claire C Morgan, Noeleen B Loughran, Thomas A Walsh, Alan J Harrison, Mary J O'Connell, " Positive selection neighboring functionally essential sites and disease-implicated regions of mammalian reproductive proteins", BMC Evolutionary Biology, 10, 2010 , 39, Source
[214]  Chong-Wen Zhou, John M. Simmie, Henry J. Curran, " An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers", Physical Chemistry Chemical Physics, 12, 2010 , 7221, Source
[213]  Charles H. Patterson, " Exciton: a code for excitations in materials", Molecular Physics, 108, 2010 , 3181--3188, Source
[212]  C. D. Pemmaraju, I. Rungger, X. Chen, A. R. Rocha, S. Sanvito, " Ab initiostudy of electron transport in dry poly(G)-poly(C)A-DNA strands", Physical Review B, 82, 2010 , , Source
[211]  Benjamin J. Morgan, Graeme W. Watson, " Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA$mathplus$UCalculations", The Journal of Physical Chemistry C, 114, 2010 , 2321--2328, Source
[210]  Andrew D. Phillips, Olivier Zava, Rosario Scopelitti, Alexey A. Nazarov, Paul J. Dyson, " Rational Design of Highly Cytotoxic $upeta$6-Arene $upbeta$-Diketiminato-Ruthenium Complexes", Organometallics, 29, 2010 , 417--427, Source
[209]  Amy FitzGerald, Diarmuid P. O'Donoghue, " Biologically inspired non-mendelian repair for constraint handling in evolutionary algorithms", Proceedings of the 12th annual conference comp on Genetic and evolutionary computation - GECCO '10, book, 2010 , , Source
[208]  Agnieszka I. Olbert, Michael Hartnett, Tomasz Dabrowski, " Assessment of Tc-99 monitoring within the western Irish Sea using a numerical model", Science of The Total Environment, 408, 2010 , 3671--3682, Source
[207]  Agnieszka I. Olbert, Michael Hartnett, Tomasz Dabrowski, Kevin Kelleher, " Effects of complex hydrodynamic processes on the horizontal and vertical distribution of Tc-99 in the Irish Sea", Science of The Total Environment, 409, 2010 , 150--161, Source
[206]  A.J.F. Stops, N.M. Harrison, M.G. Haugh, F.J. OBrien, P.E. McHugh, " Local and regional mechanical characterisation of a collagen-glycosaminoglycan scaffold using high-resolution finite element analysis", Journal of the Mechanical Behavior of Biomedical Materials, 3, 2010 , 292--302, Source
[205]  A.J.F. Stops, K.B. Heraty, M. Browne, F.J. O'Brien, P.E. McHugh, " A prediction of cell differentiation and proliferation within a collagen-glycosaminoglycan scaffold subjected to mechanical strain and perfusive fluid flow", Journal of Biomechanics, 43, 2010 , 618--626, Source
[204]  A. Droghetti, C. D. Pemmaraju, S. Sanvito, " Polaronic distortion and vacancy-induced magnetism in MgO", Physical Review B, 81, 2010 , , Source

2009

[203]  Yanjun Ma, Andy Way, " Bilingually motivated domain-adapted word segmentation for statistical machine translation", Proceedings of the 12th Conference of the European Chapter of the Association for Computational Linguistics on - EACL '09, book, 2009 , , Source
[202]  William Lee, Nicola Jean, Stefano Sanvito, " Exploring the limits of the self-consistent Born approximation for inelastic electronic transport", Physical Review B, 79, 2009 , , Source
[201]  William J. McKiver, Zoltan Neufeld, " Influence of turbulent advection on a phytoplankton ecosystem with nonuniform carrying capacity", Physical Review E, 79, 2009 , , Source
[200]  W. McKiver, Z. Neufeld, I. Scheuring, " Plankton bloom controlled by horizontal stirring", Nonlinear Processes in Geophysics, 16, 2009 , 623--630, Source
[199]  Tido Semmler, Ray McGrath, Susan Steele-Dunne, Jenny Hanafin, Paul Nolan, Shiyu Wang, " Influence of climate change on heating and cooling energy demand in Ireland", International Journal of Climatology, , 2009 , n/a--n/a, Source
[198]  T. P. Downes, S. O'Sullivan, " NONIDEAL MAGNETOHYDRODYNAMIC TURBULENT DECAY IN MOLECULAR CLOUDS", The Astrophysical Journal, 701, 2009 , 1258--1268, Source
[197]  Sujeet K. Shukla, Stefano Sanvito, " Electron transport across electrically switchable magnetic molecules", Physical Review B, 80, 2009 , , Source
[196]  Stefano Sanvito, Chaitanya Das Pemmaraju, " Comment on Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO", Physical Review Letters, 102, 2009 , , Source
[195]  Shane McDermott, Christopher B. George, Giorgos Fagas, James C. Greer, Mark A. Ratner, " Tunnel Currents across Silane Diamines/Dithiols and Alkane Diamines/Dithiols: A Comparative Computational Study", The Journal of Physical Chemistry C, 113, 2009 , 744--750, Source
[194]  S. O'Sullivan, B. Reville, A. M. Taylor, " Stochastic particle acceleration in the lobes of giant radio galaxies", Monthly Notices of the Royal Astronomical Society, 400, 2009 , 248--257, Source
[193]  Run Long, Niall J. English, " Synergistic Effects of Bi/S Codoping on Visible Light-Activated Anatase TiO2Photocatalysts from First Principles", The Journal of Physical Chemistry C, 113, 2009 , 8373--8377, Source
[192]  Run Long, Niall J. English, " Magnetic properties of first-row element-doped ZnS semiconductors: A density functional theory investigation", Physical Review B, 80, 2009 , , Source
[191]  Run Long, Niall J. English, " First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania", Applied Physics Letters, 94, 2009 , 132102, Source
[190]  Run Long, Niall J. English, " Energetic and Electronic Properties of P Doping at the Rutile TiO2(110) Surface from First Principles", The Journal of Physical Chemistry C, 113, 2009 , 9423--9430, Source
[189]  Run Long, Niall J. English, " Density functional theory description of the mechanism of ferromagnetism in nitrogen-doped SnO2", Physics Letters A, 374, 2009 , 319--322, Source
[188]  Run Long, Niall J. English, " Band gap engineering of (N", Chemical Physics Letters, 478, 2009 , 175--179, Source
[187]  Run Long, Niall J. English, Ying Dai, " First-Principles Study of S Doping at the Rutile TiO2(110) Surface", The Journal of Physical Chemistry C, 113, 2009 , 17464--17470, Source
[186]  R. A. Bennett, J. S. Mulley, M. Basham, M. Nolan, S. D. Elliott, P. A. Mulheran, " Non-stoichiometric oxide and metal interfaces and reactions", Applied Physics A, 96, 2009 , 543--548, Source
[185]  Pavel V. Baranov, Maxime Venin, Gregory Provan, " Codon Size Reduction as the Origin of the Triplet Genetic Code", PLoS ONE, 4, 2009 , e5708, Source
[184]  P. Mc Donnell, N. Harrison, M.A.K. Liebschner, P.E. Mc Hugh, " Simulation of vertebral trabecular bone loss using voxel finite element analysis", Journal of Biomechanics, 42, 2009 , 2789--2796, Source
[183]  P R L Keating, D O Scanlon, G W Watson, " Intrinsic ferromagnetism in CeO2: dispelling the myth of vacancy site localization mediated superexchange", Journal of Physics: Condensed Matter, 21, 2009 , 405502, Source
[182]  Niall J. English, William F. Long, " Estimation of zeta potentials of titania nanoparticles by molecular simulation", Physica A: Statistical Mechanics and its Applications, 388, 2009 , 4091--4096, Source
[181]  Niall J. English, John S. Tse, " Mechanisms for Thermal Conduction in Methane Hydrate", Physical Review Letters, 103, 2009 , , Source
[180]  Niall J. English, John S. Tse, Declan J. Carey, " Mechanisms for thermal conduction in various polymorphs of methane hydrate", Physical Review B, 80, 2009 , , Source
[179]  Niall J. English, Grainne M. Phelan, " Molecular dynamics study of thermal-driven methane hydrate dissociation", The Journal of Chemical Physics, 131, 2009 , 074704, Source
[178]  Niall J. English, Gleb Y. Solomentsev, Paul OBrien, " Nonequilibrium molecular dynamics study of electric and low-frequency microwave fields on hen egg white lysozyme", The Journal of Chemical Physics, 131, 2009 , 035106, Source
[177]  Niall J. English, Damian A. Mooney, " Very Different Responses to Electromagnetic Fields in Binary Ionic Liquid-Water Solutions", The Journal of Physical Chemistry B, 113, 2009 , 10128--10134, Source
[176]  Niall J. English, Damian A. Mooney, " Electromagnetic field effects on binary dimethylimidazolium-based ionic liquid/water solutions", Physical Chemistry Chemical Physics, 11, 2009 , 9370, Source
[175]  Natasha M. Galea, David O. Scanlon, Paul Martin, Graeme W. Watson, Paul Sherwood, " Testing Interatomic Potentials for QM/MM Embedded-Cluster Calculations on Ceria Surfaces", e-Journal of Surface Science and Nanotechnology, 7, 2009 , 413--420, Source
[174]  Nadjib Baadji, Manuel Piacenza, Tugba Tugsuz, Fabio~Della Sala, Giuseppe Maruccio, Stefano Sanvito, " Electrostatic spin crossover effect in polar magnetic molecules", Nature Materials, 8, 2009 , 813--817, Source
[173]  Michael Nolan, " Molecular Adsorption on the Doped (110) Ceria Surface", The Journal of Physical Chemistry C, 113, 2009 , 2425--2432, Source
[172]  Michael Nolan, " Healing of oxygen vacancies on reduced surfaces of gold-doped ceria", The Journal of Chemical Physics, 130, 2009 , 144702, Source
[171]  Michael Nolan, James S. Mulley, Roger A. Bennett, " Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface", Physical Chemistry Chemical Physics, 11, 2009 , 2156, Source
[170]  Louis De Barros, Christopher J. Bean, Ivan Lokmer, Gilberto Saccorotti, Luciano Zuccarello, Gareth S. O'Brien, Jean-Philippe Metaxian, Domenico Patan`e, " Source geometry from exceptionally high resolution long period event observations at Mt Etna during the 2008 eruption", Geophysical Research Letters, 36, 2009 , , Source
[169]  L. F. C. Pereira, C. G. Rocha, A. Latge, J. N. Coleman, M. S. Ferreira, " Upper bound for the conductivity of nanotube networks", Applied Physics Letters, 95, 2009 , 123106, Source
[168]  Kun Tao, V. S. Stepanyuk, W. Hergert, I. Rungger, S. Sanvito, P. Bruno, " Switching a Single Spin on Metal Surfaces by a STM Tip:Ab~InitioStudies", Physical Review Letters, 103, 2009 , , Source
[167]  Jose-Antonio Garate, Niall J. English, J. M. D MacElroy, " Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes", The Journal of Chemical Physics, 131, 2009 , 114508, Source
[166]  John M. Simmie, Henry J. Curran, " Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest CX Bonds Known?", J. Phys. Chem. A, 113, 2009 , 5128--5137, Source
[165]  John M. Simmie, Henry J. Curran, " Energy Barriers for the Addition of H", J. Phys. Chem. A, 113, 2009 , 7834--7845, Source
[164]  Jerzy Moc, John M. Simmie, Henry J. Curran, " The elimination of water from a conformationally complex alcohol: A computational study of the gas phase dehydration of n-butanol", Journal of Molecular Structure, 928, 2009 , 149--157, Source
[163]  Jerzy Moc, Grainne Black, John M. Simmie, Henry J. Curran, George Maroulis, Theodore E. Simos, " The Unimolecular Decomposition and H Abstraction Reactions by HO and HO[sub 2] from n-Butanol", AIP Conference Proceedings, book, 2009 , , Source
[162]  Javier Mu~noz-Garcia, Zoltan Neufeld, " Aggregation of chemotactic organisms in a differential flow", Physical Review E, 80, 2009 , , Source
[161]  Javier Mu~noz-Garcia, Zoltan Neufeld, Boris N. Kholodenko, " Positional Information Generated by Spatially Distributed Signaling Cascades", PLoS Computational Biology, 5, 2009 , e1000330, Source
[160]  James Mc Donald, Aaron Golden, S. Gerard Jennings, " Opendda: a Novel High-Performance Computational Framework for the Discrete Dipole Approximation", The International Journal of High Performance Computing Applications, 23, 2009 , 42--61, Source
[159]  JAMES T. MURPHY, RAY WALSHE, MARC DEVOCELLE, " MODELING THE POPULATION DYNAMICS OF ANTIBIOTIC-RESISTANT BACTERIA: AN AGENT-BASED APPROACH", International Journal of Modern Physics C, 20, 2009 , 435--457, Source
[158]  J.-A. Garate, N.J. English, J.M.D. MacElroy, " Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields", Molecular Simulation, 35, 2009 , 3--12, Source
[157]  J. P. M��taxian, G. S. O'Brien, C. J. Bean, B. Valette, M. Mora, " Locating volcano-seismic signals in the presence of rough topography: wave simulations on Arenal volcano", Geophysical Journal International, 179, 2009 , 1547--1557, Source
[156]  Ivan Rungger, Oleg Mryasov, Stefano Sanvito, " Resonant electronic states andI-Vcurves of Fe/MgO/Fe(100) tunnel junctions", Physical Review B, 79, 2009 , , Source
[155]  Ivan Lokmer, Gareth S. O'Brien, Daniel Stich, Christopher J. Bean, " Time reversal imaging of synthetic volcanic tremor sources", Geophysical Research Letters, 36, 2009 , , Source
[154]  Irene Yeriskin, Michael Nolan, " Effect of La doping on CO adsorption at ceria surfaces", The Journal of Chemical Physics, 131, 2009 , 244702, Source
[153]  Greg Szulczewski, Stefano Sanvito, Michael Coey, " A spin of their own", Nature Materials, 8, 2009 , 693--695, Source
[152]  Greg Gannon, J. Andreas Larsson, Damien Thompson, " Monolayer Packing", The Journal of Physical Chemistry C, 113, 2009 , 7298--7304, Source
[151]  Giorgos Fagas, James C. Greer, " Ballistic Conductance in Oxidized Si Nanowires", Nano Letters, 9, 2009 , 1856--1860, Source
[150]  Gareth S. OBrien, Chris J. Bean, Honore Tapamo, " Dispersion analysis and computational efficiency of elastic lattice methods for seismic wave propagation", Computers & Geosciences, 35, 2009 , 1768--1775, Source
[149]  Gareth S. O'Brien, Christopher J. Bean, " Volcano topography", Journal of Volcanology and Geothermal Research, 183, 2009 , 122--136, Source
[148]  G. Gannon, J. A. Larsson, J. C. Greer, D. Thompson, " Quantification of Ink Diffusion in Microcontact Printing with Self-Assembled Monolayers", Langmuir, 25, 2009 , 242--247, Source
[147]  G Kells, N Moran, J Vala, " Finite size effects in the Kitaev honeycomb lattice model on a torus", Journal of Statistical Mechanics: Theory and Experiment, 2009, 2009 , P03006, Source
[146]  Fergal P. Casey, Emilie Pihan, Denis C. Shields, " Discovery of Small Molecule Inhibitors of Protein-Protein Interactions Using Combined Ligand and Target Score Normalization", Journal of Chemical Information and Modeling, 49, 2009 , 2708--2717, Source
[145]  Edina Rosta, Nicolae-Viorel Buchete, Gerhard Hummer, " Thermostat Artifacts in Replica Exchange Molecular Dynamics Simulations", Journal of Chemical Theory and Computation, 5, 2009 , 1393--1399, Source
[144]  E. Rico, R. Hübener, S. Montangero, N. Moran, B. Pirvu, J. Vala, H.J. Briegel, " Valence-bond states: Link models", Annals of Physics, 324, 2009 , 1875--1896, Source
[143]  David O. Scanlon, Natasha M. Galea, Benjamin J. Morgan, Graeme W. Watson, " Reactivity on the (110) Surface of Ceria: A GGA$mathplus$UStudy of Surface Reduction and the Adsorption of CO and NO2", The Journal of Physical Chemistry C, 113, 2009 , 11095--11103, Source
[142]  David O. Scanlon, Graeme W. Watson, " (Cu2S2)(Sr3Sc2O5)-A Layered", Chemistry of Materials, 21, 2009 , 5435--5442, Source
[141]  David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, " Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA$mathplus$U", The Journal of Chemical Physics, 131, 2009 , 124703, Source
[140]  David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, Aron Walsh, " Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment", Physical Review Letters, 103, 2009 , , Source
[139]  David O. Scanlon, Aron Walsh, Graeme W. Watson, " Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO2: A Density Functional Theory Analysis", Chemistry of Materials, 21, 2009 , 4568--4576, Source
[138]  David A. Fitzpatrick, " Lines of Evidence for Horizontal Gene Transfer of a Phenazine Producing Operon into Multiple Bacterial Species", Journal of Molecular Evolution, 68, 2009 , 171--185, Source
[137]  D. Shin, J. S. Foord, D. J. Payne, T. Arnold, D. J. Aston, R. G. Egdell, K. G. Godinho, D. O. Scanlon, B. J. Morgan, G. W. Watson, E. Mugnier, C. Yaicle, A. Rougier, L. Colakerol, P. A. Glans, L. F. J. Piper, K. E. Smith, " Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy", Physical Review B, 80, 2009 , , Source
[136]  Chiara McDonagh, Patrick OLeary, " Electrostatically immobilised BOX and PYBOX metal catalysts: application to ene reactions", Tetrahedron Letters, 50, 2009 , 979--982, Source
[135]  C. Torney, Z. Neufeld, I. D. Couzin, " Context-dependent interaction leads to emergent search behavior in social aggregates", Proceedings of the National Academy of Sciences, 106, 2009 , 22055--22060, Source
[134]  C. Toher, I. Rungger, S. Sanvito, " Simulating STM transport in alkanes from first principles", Physical Review B, 79, 2009 , , Source
[133]  C. D. Pemmaraju, I. Rungger, S. Sanvito, " Ab initiocalculation of the bias-dependent transport properties ofMn12molecules", Physical Review B, 80, 2009 , , Source
[132]  Benjamin J. Morgan, Graeme W. Watson, " Polaronic trapping of electrons and holes by native defects in anataseTiO2", Physical Review B, 80, 2009 , , Source
[131]  Benjamin J. Morgan, David O. Scanlon, Graeme W. Watson, " The Use of the &ldquo$mathsemicolon$$mathplus$$less$i$greater$U$less$/i$greater$&rdquo$mathsemicolon$ Correction in Describing Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO$less$sub$greater$2$less$/sub$greater$ and TiO$less$sub$greater$2$less$/sub$greater$", e-Journal of Surface Science and Nanotechnology, 7, 2009 , 389--394, Source
[130]  Benjamin J. Morgan, David O. Scanlon, Graeme W. Watson, " Small polarons in Nb- and Ta-doped rutile and anatase TiO2", Journal of Materials Chemistry, 19, 2009 , 5175, Source
[129]  Aoife C. Jones, Mohsen Shadmehri, Turlough P. Downes, " Multifluid Simulations of the Kelvin-Helmholtz Instability in a Weakly Ionised Plasma", Protostellar Jets in Context, book, 2009 , 547--549, Source
[128]  Aitor Moreno, Paul S. Pregosin, Gabor Laurenczy, Andrew D. Phillips, Paul J. Dyson, " Influence of Ion Pairing on Styrene Hydrogenation Using a Cationic $upeta$6-Arene $upbeta$-Diketiminato-Ruthenium Complex", Organometallics, 28, 2009 , 6432--6441, Source
[127]  A.T. Paxton, T.N. Todorov, A.M. Elena, " Ring currents in azulene", Chemical Physics Letters, 483, 2009 , 154--158, Source
[126]  A. Droghetti, S. Sanvito, " Electron doping and magnetic moment formation in N- and C-doped MgO", Applied Physics Letters, 94, 2009 , 252505, Source
[125]  A. Droghetti, N. Baadji, S. Sanvito, " MgN: A possible material for spintronic applications", Physical Review B, 80, 2009 , , Source

2008

[124]  Zhonglai Li, J. Andreas Larsson, Peter Larsson, Rajeev Ahuja, Joseph M. Tobin, Justin OByrne, Michael A. Morris, Gary Attard, Justin D. Holmes, " Copper/Molybdenum Nanocomposite Particles as Catalysts for the Growth of Bamboo-Structured Carbon Nanotubes", The Journal of Physical Chemistry C, 112, 2008 , 12201--12206, Source
[123]  W. GyHorffy, R. J. Bartlett, J. C. Greer, " Monte Carlo configuration interaction predictions for the electronic spectra of Ne", The Journal of Chemical Physics, 129, 2008 , 064103, Source
[122]  Ville Lahtinen, Graham Kells, Angelo Carollo, Tim Stitt, Jiri Vala, Jiannis K. Pachos, " Spectrum of the non-abelian phase in Kitaevs honeycomb lattice model", Annals of Physics, 323, 2008 , 2286--2310, Source
[121]  Tido Semmler, Saji Varghese, Ray McGrath, Paul Nolan, Shiyu Wang, Peter Lynch, Colin O'Dowd, " Regional model simulation of North Atlantic cyclones: Present climate and idealized response to increased sea surface temperature", Journal of Geophysical Research, 113, 2008 , , Source
[120]  Thomas Archer, Ruairi Hanafin, Stefano Sanvito, " Magnetism of CoO polymorphs: Density functional theory and Monte Carlo simulations", Physical Review B, 78, 2008 , , Source
[119]  T Semmler, S Varghese, R McGrath, P Nolan, S Wang, P Lynch, C O’Dowd, " Regional climate model simulations of North Atlantic cyclones: frequency and intensity changes", Climate Research, 36, 2008 , 1--16, Source
[118]  Szymon Gladysz, Julian C. Christou, " Detection of Faint Companions through Stochastic Speckle Discrimination", The Astrophysical Journal, 684, 2008 , 1486--1495, Source
[117]  Szymon Gladysz, Julian C. Christou, L. William Bradford, Lewis C. Roberts, " Temporal Variability and Statistics of the Strehl Ratio in Adaptive-Optics Images", Publications of the Astronomical Society of the Pacific, 120, 2008 , 1132--1143, Source
[116]  Susan Steele-Dunne, Peter Lynch, Ray McGrath, Tido Semmler, Shiyu Wang, Jenny Hanafin, Paul Nolan, " The impacts of climate change on hydrology in Ireland", Journal of Hydrology, 356, 2008 , 28--45, Source
[115]  Shiyu Wang, Ray McGrath, Jenny Hanafin, Peter Lynch, Tido Semmler, Paul Nolan, " The impact of climate change on storm surges over Irish waters", Ocean Modelling, 25, 2008 , 83--94, Source
[114]  S. Dooley, H.J. Curran, J.M. Simmie, " Autoignition measurements and a validated kinetic model for the biodiesel surrogate", Combustion and Flame, 153, 2008 , 2--32, Source
[113]  Rubik Asatryan, Joseph W. Bozzelli, John M. Simmie, " Thermochemistry of Methyl and Ethyl Nitro", J. Phys. Chem. A, 112, 2008 , 3172--3185, Source
[112]  R. WALSHE, H. J. RUSKIN, A. CALLAGHAN, " MULTI-AGENT SIMULATIONS OF THE IMMUNE RESPONSE TO HIV DURING THE ACUTE STAGE OF INFECTION", International Journal of Modern Physics C, 19, 2008 , 15--32, Source
[111]  Pierre-Franccois Roux, David Marsan, Jean-Philippe Metaxian, Gareth OBrien, Luc Moreau, " Microseismic activity within a serac zone in an alpine glacier (Glacier dArgenti`ere", Journal of Glaciology, 54, 2008 , 157--168, Source
[110]  Noeleen B Loughran, Brendan O'Connor, Ciaran O'Fagain, Mary J O'Connell, " The phylogeny of the Mammalian Heme Peroxidases and the evolution of their diverse functions", BMC Evolutionary Biology, 8, 2008 , 101, Source
[109]  Niall J. English, " Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate", Molecular Physics, 106, 2008 , 1887--1898, Source
[108]  Michael Nolan, " Defects in Cu2O", Thin Solid Films, 516, 2008 , 8130--8135, Source
[107]  Michael Nolan, Victor Soto Verdugo, Horia Metiu, " Vacancy formation and CO adsorption on gold-doped ceria surfaces", Surface Science, 602, 2008 , 2734--2742, Source
[106]  Michael Nolan, Simon D. Elliott, " Tuning the electronic structure of the transparent conducting oxide Cu2O", Thin Solid Films, 516, 2008 , 1468--1472, Source
[105]  Michael Nolan, Simon D. Elliott, " Tuning the Transparency of Cu2O with Substitutional Cation Doping", Chemistry of Materials, 20, 2008 , 5522--5531, Source
[104]  Michael Nolan, Simon D. Elliott, James S. Mulley, Roger A. Bennett, Mark Basham, Paul Mulheran, " Electronic structure of point defects in controlled self-doping of theTiO2(110) surface: Combined photoemission spectroscopy and density functional theory study", Physical Review B, 77, 2008 , , Source
[103]  Maria Stamenova, Tchavdar N. Todorov, Stefano Sanvito, " Newtonian origin of the spin motive force in ferromagnetic atomic wires", Physical Review B, 77, 2008 , , Source
[102]  M. Grimaldi, F. Cummins, " Speaker Identification Using Instantaneous Frequencies", IEEE Transactions on Audio, 16, 2008 , 1097--1111, Source
[101]  M. E. Dieckmann, " The formation of relativistic plasma structures and their potential role in the generation of cosmic ray electrons", Nonlinear Processes in Geophysics, 15, 2008 , 831--846, Source
[100]  M. E. Dieckmann, P. K. Shukla, L. O. C. Drury, " The Formation of a Relativistic Partially Electromagnetic Planar Plasma Shock", The Astrophysical Journal, 675, 2008 , 586--595, Source
[99]  Konstantinos Drakakis, Scott Rickard, James K. Beard, Rodrigo Caballero, Francesco Iorio, Gareth O'Brien, John Walsh, " Results of the Enumeration of Costas Arrays of Order textdollar27textdollar", IEEE Transactions on Information Theory, 54, 2008 , 4684--4687, Source
[98]  K. Muthukumar, J. A. Larsson, " Explanation of the different preferential binding sites for Ce and La in M2@C80 (M ", Journal of Materials Chemistry, 18, 2008 , 3347, Source
[97]  K. Muthukumar, J. A. Larsson, " A Density Functional Study of Ce@C82:~ Explanation of the Ce Preferential Bonding Site", J. Phys. Chem. A, 112, 2008 , 1071--1075, Source
[96]  John M. Simmie, Wayne K. Metcalfe, Henry J. Curran, " Ketene Thermochemistry", ChemPhysChem, 9, 2008 , 700--702, Source
[95]  John M. Simmie, Grainne Black, Henry J. Curran, John P. Hinde, " Enthalpies of Formation and Bond Dissociation Energies of Lower Alkyl Hydroperoxides and Related Hydroperoxy and Alkoxy Radicals", J. Phys. Chem. A, 112, 2008 , 5010--5016, Source
[94]  James M. Rondinelli, Nuala M. Caffrey, Stefano Sanvito, Nicola A. Spaldin, " Electronic properties of bulk and thin filmSrRuO3: Search for the metal-insulator transition", Physical Review B, 78, 2008 , , Source
[93]  J. Andreas Larsson, Simon D. Elliott, James C. Greer, Jascha Repp, Gerhard Meyer, Rolf Allenspach, " Orientation of individualC60molecules adsorbed on Cu(111): Low-temperature scanning tunneling microscopy and density functional calculations", Physical Review B, 77, 2008 , , Source
[92]  Ivan Rungger, Stefano Sanvito, " Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition", Physical Review B, 78, 2008 , , Source
[91]  Ivan Lokmer, Gilberto Saccorotti, Bellina Di Lieto, Christopher J. Bean, " Temporal evolution of long-period seismicity at Etna Volcano", Earth and Planetary Science Letters, 266, 2008 , 205--220, Source
[90]  George A. Gravvanis, " High Performance Inverse Preconditioning", Archives of Computational Methods in Engineering, 16, 2008 , 77--108, Source
[89]  G. S. O'Brien, " Discrete visco-elastic lattice methods for seismic wave propagation", Geophysical Research Letters, 35, 2008 , , Source
[88]  G. S. O'Brien, C. J. Bean, " Seismicity on volcanoes generated by gas slug ascent", Geophysical Research Letters, 35, 2008 , , Source
[87]  G. Kells, A. T. Bolukbasi, V. Lahtinen, J. K. Slingerland, J. K. Pachos, J. Vala, " Topological Degeneracy and Vortex Manipulation in Kitaevs Honeycomb Model", Physical Review Letters, 101, 2008 , , Source
[86]  G. Gannon, J. A. Larsson, J. C. Greer, D. Thompson, " Guanidinium Chloride Molecular Diffusion in Aqueous and Mixed Water-Ethanol Solutions", The Journal of Physical Chemistry B, 112, 2008 , 8906--8911, Source
[85]  Fergal P. Casey, Gerard Cagney, Nevan J. Krogan, Denis C. Shields, " Optimal stepwise experimental design for pairwise functional interaction studies", Bioinformatics, 24, 2008 , 2733--2739, Source
[84]  Erez N. Ribak, Szymon Gladysz, " Fainter and closer: finding planets by symmetry breaking", Optics Express, 16, 2008 , 15553, Source
[83]  E. Chikoidze, M. Nolan, M. Modreanu, V. Sallet, P. Galtier, " Effect of chlorine doping on electrical and optical properties of ZnO thin films", Thin Solid Films, 516, 2008 , 8146--8149, Source
[82]  Dmitriy S. Ivanov, Baerbel Rethfeld, Gerard M. OConnor, Thomas J. Glynn, Alexey N. Volkov, Leonid V. Zhigilei, " The mechanism of nanobump formation in femtosecond pulse laser nanostructuring of thin metal films", Applied Physics A, 92, 2008 , 791--796, Source
[81]  David A Fitzpatrick, Mary E Logue, Geraldine Butler, " Evidence of recent interkingdom horizontal gene transfer between bacteria and Candida parapsilosis", BMC Evolutionary Biology, 8, 2008 , 181, Source
[80]  Damien Thompson, Charlotte Miller, Florence O. McCarthy, " Computer Simulations Reveal a Novel Nucleotide-Type Binding Orientation for Ellipticine-Based Anticancer c-kit Kinase Inhibitorstextdagger", Biochemistry, 47, 2008 , 10333--10344, Source
[79]  D. Thompson, " The Effective Concentration of Unbound Ink Anchors at the Molecular Printboard", The Journal of Physical Chemistry B, 112, 2008 , 4994--4999, Source
[78]  D Thirumalai, N Buchete, J Straub, " On the Development of Coarse-Grained Protein Models", Coarse-Graining of Condensed Phase and Biomolecular Systems, book, 2008 , 141--156, Source
[77]  Colin Torney, Zoltan Neufeld, " Phototactic Clustering of Swimming Microorganisms in a Turbulent Velocity Field", Physical Review Letters, 101, 2008 , , Source
[76]  Christopher Bean, Ivan Lokmer, Gareth O'Brien, " Influence of near-surface volcanic structure on long-period seismic signals and on moment tensor inversions: Simulated examples from Mount Etna", Journal of Geophysical Research, 113, 2008 , , Source
[75]  C. Toher, S. Sanvito, " Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions", Physical Review B, 77, 2008 , , Source
[74]  C. D. Pemmaraju, S. Sanvito, K. Burke, " Polarizability of molecular chains: A self-interaction correction approach", Physical Review B, 77, 2008 , , Source
[73]  C. D. Pemmaraju, R. Hanafin, T. Archer, H. B. Braun, S. Sanvito, " Impurity-ion pair induced high-temperature ferromagnetism in Co-doped ZnO", Physical Review B, 78, 2008 , , Source
[72]  B. Reville, S. O'Sullivan, P. Duffy, J. G. Kirk, " The transport of cosmic rays in self-excited magnetic turbulence", Monthly Notices of the Royal Astronomical Society, 386, 2008 , 509--515, Source
[71]  Angela McCann, James A. Cotton, James O. McInerney, " The tree of genomes: An empirical comparison of genome phylogeny reconstruction methods.", BMC Evolutionary Biology, 8, 2008 , 312, Source
[70]  Amy FitzGerald, Diarmuid P. ODonoghue, " Genetic Repair for Optimization under Constraints Inspired by Arabidopsis Thaliana", Parallel Problem Solving from Nature - PPSN X, book, 2008 , 399--408, Source
[69]  Ahmed M. El-Nahas, John M. Simmie, Maria V. Navarro, Joseph W. Bozzelli, Grainne Black, Henry J. Curran, " Thermochemistry and kinetics of acetonylperoxy radical isomerisation and decomposition: a quantum chemistry and CVT/SCT approach", Physical Chemistry Chemical Physics, 10, 2008 , 7139, Source
[68]  A. Droghetti, C. D. Pemmaraju, S. Sanvito, " Predictingd0magnetism: Self-interaction correction scheme", Physical Review B, 78, 2008 , , Source

2007

[67]  V. Nicolosi, P.-D. Nellist, S. Sanvito, E.-C. Cosgriff, S. Krishnamurthy, W.-J. Blau, M.-L.-H. Green, D. Vengust, D. Dvorsek, D. Mihailovic, G. Compagnini, J. Sloan, V. Stolojan, J.-D. Carey, S.-J. Pennycook, J.-N. Coleman, " Observation of van der Waals Driven Self-Assembly of MoSI Nanowires into a Low-Symmetry Structure Using Aberration-Corrected Electron Microscopy", Advanced Materials, 19, 2007 , 543--547, Source
[66]  Stefano Sanvito, " Organic electronics: Spintronics goes plastic", Nature Materials, 6, 2007 , 803--804, Source
[65]  Stefano Sanvito, " Organic electronics: Memoirs of a spin", Nature Nanotechnology, 2, 2007 , 204--206, Source
[64]  S. Sanvito, " Injecting and controlling spins in organic materials", Journal of Materials Chemistry, 17, 2007 , 4455, Source
[63]  S. OCallaghan, S. Monaghan, S. D. Elliott, J. C. Greer, " Stress in silicon interlayers at the SiOx∕Ge interface", Applied Physics Letters, 90, 2007 , 143511, Source
[62]  S. Monaghan, J. C. Greer, S. D. Elliott, " Atomic scale model interfaces between high-khafnium silicates and silicon", Physical Review B, 75, 2007 , , Source
[61]  Rubik Asatryan, Joseph W. Bozzelli, John M. Simmie, " Thermochemistry for enthalpies and reaction paths of nitrous acid isomers", International Journal of Chemical Kinetics, 39, 2007 , 378--398, Source
[60]  Michael Nolan, Sean O'Callaghan, Giorgos Fagas, James C. Greer, Thomas Frauenheim, " Silicon Nanowire Band Gap Modification", Nano Letters, 7, 2007 , 34--38, Source
[59]  Maxim V. Fedorov, Jonathan M. Goodman, Stephan Schumm, " Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study", Physical Chemistry Chemical Physics, 9, 2007 , 5423, Source
[58]  M. Modreanu, M. Nolan, S.D. Elliott, O. Durand, B. Servet, G. Garry, H. Gehan, G. Huyberechts, E.L. Papadopoulou, M. Androulidaki, E. Aperathitis, " Optical and microstructural properties of p-type SrCu2O2: First principles modeling and experimental studies", Thin Solid Films, 515, 2007 , 8624--8631, Source
[57]  M E Dieckmann, I Lerche, P K Shukla, L O C Drury, " Aspects of self-similar current distributions resulting from the plasma filamentation instability", New Journal of Physics, 9, 2007 , 10--10, Source
[56]  M E Dieckmann, A Bret, P K Shukla, " Comparing electrostatic instabilities driven by mildly and highly relativistic proton beams", Plasma Physics and Controlled Fusion, 49, 2007 , 1989--2004, Source
[55]  K. Stratford, J.-C. Desplat, P. Stansell, M. E. Cates, " Binary fluids under steady shear in three dimensions", Physical Review E, 76, 2007 , , Source
[54]  Ivan Lokmer, Christopher J. Bean, Gilberto Saccorotti, Domenico Patan`e, " Moment-tensor inversion of LP events recorded on Etna in 2004 using constraints obtained from wave simulation tests", Geophysical Research Letters, 34, 2007 , , Source
[53]  Ivan Baran, Radka Svobodova Varekova, Laavanya Parthasarathi, Simon Suchomel, Fergal Casey, Denis C. Shields, " Identification of Potential Small Molecule Peptidomimetics Similar to Motifs in Proteins", Journal of Chemical Information and Modeling, 47, 2007 , 464--474, Source
[52]  Giovanni Bellesia, Maxim V. Fedorov, Edward G. Timoshenko, " Molecular dynamics study of structural properties of -sheet assemblies formed by synthetic de novo oligopeptides", Physica A: Statistical Mechanics and its Applications, 373, 2007 , 455--476, Source
[51]  Giorgos Fagas, James C Greer, " Tunnelling in alkanes anchored to gold electrodes via amine end groups", Nanotechnology, 18, 2007 , 424010, Source
[50]  G.J. Gorman, M.D. Piggott, C.C. Pain, " Shoreline approximation for unstructured mesh generation", Computers & Geosciences, 33, 2007 , 666--677, Source
[49]  G. Stenuit, S. Fahy, " First-principles calculations of the mechanical and structural properties ofGaNxAs1-x: Lattice and elastic constants", Physical Review B, 76, 2007 , , Source
[48]  G. C. Murphy, T. Lery, S. O'Sullivan, D. Spicer, F. Bacciotti, A. Rosen, " Interacting jets from binary protostars", Astronomy & Astrophysics, 478, 2007 , 453--460, Source
[47]  F. J. Harewood, P. E. McHugh, " Modeling of Size Dependent Failure in Cardiovascular Stent Struts under Tension and Bending", Annals of Biomedical Engineering, 35, 2007 , 1539--1553, Source
[46]  Davide Pisani, James A. Cotton, James O. McInerney, " Supertrees Disentangle the Chimerical Origin of Eukaryotic Genomes", Molecular Biology and Evolution, 24, 2007 , 1752--1760, Source
[45]  Damien Thompson, " In Silico Engineering of Tailored Ink-Binding Ability at Molecular Printboards", ChemPhysChem, 8, 2007 , 1684--1693, Source
[44]  Damien Thompson, Christine Lazennec, Pierre Plateau, Thomas Simonson, " Probing electrostatic interactions and ligand binding in aspartyl-tRNA synthetase through site-directed mutagenesis and computer simulations", Proteins: Structure, 71, 2007 , 1450--1460, Source
[43]  Damien Thompson, Christine Lazennec, Pierre Plateau, Thomas Simonson, " Ammonium Scanning in an Enzyme Active Site", Journal of Biological Chemistry, 282, 2007 , 30856--30868, Source
[42]  D. Thompson, " Free Energy Balance Predicates Dendrimer Binding Multivalency at Molecular Printboards", Langmuir, 23, 2007 , 8441--8451, Source
[41]  D. R. Scannell, A. C. Frank, G. C. Conant, K. P. Byrne, M. Woolfit, K. H. Wolfe, " Independent sorting-out of thousands of duplicated gene pairs in two yeast species descended from a whole-genome duplication", Proceedings of the National Academy of Sciences, 104, 2007 , 8397--8402, Source
[40]  C. Toher, S. Sanvito, " Efficient Atomic Self-Interaction Correction Scheme for Nonequilibrium Quantum Transport", Physical Review Letters, 99, 2007 , , Source
[39]  C. D. Pemmaraju, T. Archer, D. Sanchez-Portal, S. Sanvito, " Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids", Physical Review B, 75, 2007 , , Source
[38]  C Houghton, S Magee, " The effect of pion mass on Skyrme configurations", Europhysics Letters (EPL), 77, 2007 , 11001, Source
[37]  Ahmed M. El-Nahas, Maria V. Navarro, John M. Simmie, Joseph W. Bozzelli, Henry J. Curran, Stephen Dooley, Wayne Metcalfe, " Enthalpies of Formation", J. Phys. Chem. A, 111, 2007 , 3727--3739, Source
[36]  A. Reily Rocha, S. Sanvito, " Resonant magnetoresistance in organic spin valves (invited)", Journal of Applied Physics, 101, 2007 , 09B102, Source
[35]  A. R. Rocha, T. Archer, S. Sanvito, " Search for magnetoresistance in excess of 1000% in Ni point contacts: Density functional calculations", Physical Review B, 76, 2007 , , Source
[34]  A. Akande, S. Sanvito, " Exchange parameters from approximate self-interaction correction scheme", The Journal of Chemical Physics, 127, 2007 , 034112, Source

2006

[33]  W. GyHorffy, Thomas M. Henderson, J. C. Greer, " Statistical estimates of electron correlations", The Journal of Chemical Physics, 125, 2006 , 054104, Source
[32]  Thomas M Keane, Christopher J Creevey, Melissa M Pentony, Thomas J Naughton, James O Mclnerney, "Assessment of methods for amino acid matrix selection and their use on empirical data shows that ad hoc assumptions for choice of matrix are not justified", BMC Evolutionary Biology, 6, 2006 , 29, Source
[31]  Shaun Mahony, Panayiotis V. Benos, Terry J. Smith, Aaron Golden, " Self-organizing neural networks to support the discovery of DNA-binding motifs", Neural Networks, 19, 2006 , 950--962, Source
[30]  S. Wang, R. McGrath, T. Semmler, C. Sweeney, P. Nolan, " The impact of the climate change on discharge of Suir River Catchment (Ireland) under different climate scenarios", Natural Hazards and Earth System Science, 6, 2006 , 387--395, Source
[29]  P. McDonnell, N. Harrison, D. O'Mahoney, P. McHugh, S. Lohfeld, " The use of rapid prototype models for investigation of failure mechanisms in trabecular bone", Journal of Biomechanics, 39, 2006 , S12, Source
[28]  N. Jean, S. Sanvito, " Inelastic transport in molecular spin valves: Calculations using the tight-binding Su-Schrieffer-Heeger model", Physical Review B, 73, 2006 , , Source
[27]  Michael Nolan, Simon D. Elliott, " The p-type conduction mechanism in Cu2O: a first principles study", Physical Chemistry Chemical Physics, 8, 2006 , 5350, Source
[26]  Maxim V. Fedorov, Stephan Schumm, Jonathan M. Goodman, " Solvent Effects and Conformational Stability of a Tripeptide", Computational Life Sciences II, book, 2006 , 141--149, Source
[25]  Maria Stamenova, Sudhakar Sahoo, Cristian G. Sanchez, Tchavdar N. Todorov, Stefano Sanvito, " Magnetomechanical interplay in spin-polarized point contacts", Physical Review B, 73, 2006 , , Source
[24]  M. E. Dieckmann, P. K. Shukla, L. O. C. Drury, " Particle-in-cell simulation studies of the non-linear evolution of ultrarelativistic two-stream instabilities", Monthly Notices of the Royal Astronomical Society, 367, 2006 , 1072--1082, Source
[23]  M E Dieckmann, L O'C Drury, P K Shukla, " On the ultrarelativistic two-stream instability", New Journal of Physics, 8, 2006 , 40--40, Source
[22]  Laavanya Parthasarathi, Marc Devocelle, Chresten Sondergaard, Ivan Baran, Colm T. O'Dushlaine, Norman E. Davey, Richard J. Edwards, Niamh Moran, Dermot Kenny, Denis C. Shields, " Absolute Net Charge and the Biological Activity of Oligopeptides", Journal of Chemical Information and Modeling, 46, 2006 , 2183--2190, Source
[21]  L Fernandez-Seivane, M A Oliveira, S Sanvito, J Ferrer, " On-site approximation for spin-orbit coupling in linear combination of atomic orbitals density functional methods", Journal of Physics: Condensed Matter, 18, 2006 , 7999--8013, Source
[20]  Javier Mu~noz-Garcia, Mario Castro, Rodolfo Cuerno, " Nonlinear Ripple Dynamics on Amorphous Surfaces Patterned by Ion Beam Sputtering", Physical Review Letters, 96, 2006 , , Source
[19]  Ivan Rungger, Stefano Sanvito, " Ab initiostudy of the magnetostructural properties of MnAs", Physical Review B, 74, 2006 , , Source
[18]  Giorgos Fagas, Paul Delaney, James C. Greer, " Independent particle descriptions of tunneling using the many-body quantum transport approach", Physical Review B, 73, 2006 , , Source
[17]  G. Hallinan, A. Antonova, J. G. Doyle, S. Bourke, W. F. Brisken, A. Golden, " Rotational Modulation of the Radio Emission from the M9 Dwarf TVLM 513-46546: Broadband Coherent Emission at the Substellar Boundary?", The Astrophysical Journal, 653, 2006 , 690--699, Source
[16]  David A Fitzpatrick, Mary E Logue, Jason E Stajich, Geraldine Butler, "A fungal phylogeny based on 42 complete genomes derived from supertree and combined gene analysis", BMC Evolutionary Biology, 6, 2006 , 99, Source
[15]  David A Fitzpatrick, Damien M O'Halloran, Ann M Burnell, "Multiple lineage specific expansions within the guanylyl cyclase gene family", BMC Evolutionary Biology, 6, 2006 , 26, Source
[14]  Damien M. OHalloran, David A. Fitzpatrick, Grace P. McCormack, James O. McInerney, Ann M. Burnell, " The Molecular Phylogeny of a Nematode-Specific Clade of Heterotrimeric G-Protein $upalpha$-Subunit Genes", Journal of Molecular Evolution, 63, 2006 , 87--94, Source
[13]  D. Thompson, J. A. Larsson, " Modeling Competitive Guest Binding to $upbeta$-Cyclodextrin Molecular Printboards", The Journal of Physical Chemistry B, 110, 2006 , 16640--16645, Source
[12]  Cristian G. Sanchez, Maria Stamenova, Stefano Sanvito, D. R. Bowler, Andrew P. Horsfield, Tchavdar N. Todorov, " Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach?", The Journal of Chemical Physics, 124, 2006 , 214708, Source
[11]  C. OReilly, S. Sanvito, F. M. F. Rhen, P. Stamenov, J. M. D. Coey, " Magnetization of electrodeposited nickel: Role of interstitial carbon", Journal of Applied Physics, 99, 2006 , 08J301, Source
[10]  Anatoli Korkin, Rodney J. Bartlett, V. V. Karasiev, J. C. Greer, T. M. Henderson, Gennadi Bersuker, " Computational Design of Silicon Suboxides: Chemical and Mechanical Forces on the Atomic Scale", Journal of Computer-Aided Materials Design, 13, 2006 , 185--200, Source
[9]  Anatoli Korkin, Jim Greer, T. M. Hendersen, Gennadi Bersuker, Rodney Bartlett, " Oxygen Vacancies at the Si(001)/SiO2 Interface", ECS Transactions, book, 2006 , , Source
[8]  Anatoli Korkin, J. C. Greer, Gennadi Bersuker, Valentin V. Karasiev, Rodney J. Bartlett, " Computational design of Si∕SiO2i interfaces: Stress and strain on the atomic scale", Physical Review B, 73, 2006 , , Source
[7]  Alessandro Vullo, Ian Walsh, Gianluca Pollastri, "", BMC Bioinformatics, 7, 2006 , 180, Source
[6]  Ahmed M. El-Nahas, Joseph W. Bozzelli, John M. Simmie, Maria V. Navarro, Grainne Black, Henry J. Curran, " Thermochemistry of Acetonyl and Related Radicals", J. Phys. Chem. A, 110, 2006 , 13618--13623, Source
[5]  A. R. Rocha, V. M. Garcia-Suarez, S. Bailey, C. Lambert, J. Ferrer, S. Sanvito, " Spin and molecular electronics in atomically generated orbital landscapes", Physical Review B, 73, 2006 , 094433, Source
[4]  A. M. Teweldeberhan, S. Fahy, " Effect of indium-nitrogen bonding on the localized vibrational mode inInyGa1-yNxAs1-x", Physical Review B, 73, 2006 , 245215, Source
[3]  A. Ciardi, S.V. Lebedev, A. Frank, E. G. Blackman, D. J. Ampleford, C. A. Jennings, J. P. Chittenden, T. Lery, S. N. Bland, S. C. Bott, G. N. Hall, J. Rapley, F. A. Suzuki Vidal, A. Marocchino, " 3D MHD Simulations of Laboratory Plasma Jets", High Energy Density Laboratory Astrophysics, book, 2006 , 17--22, Source

2005

[2]  Mark R. Waterland, Sarah L. Howell, Keith C. Gordon, Anthony K. Burrell, " Structural Changes upon Photoexcitation into the Metal-to-Ligand Charge-Transfer State of [Cu(pqx)(PPh3)2]$mathplus$Probed by Resonance Raman Spectroscopy and Density Functional Theory", J. Phys. Chem. A, 109, 2005 , 8826--8833, Source
[1]  G. W Delaney, D Weaire, S Hutzler, " Onset of rigidity for stretched string networks", Europhysics Letters (EPL), 72, 2005 , 990--996, Source