Publications 2017

2017 (140 articles)

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
Adriana M. Magherusan, Ang Zhou, Erik R. Farquhar, Max Garcia-Melchor, Brendan Twamley, Lawrence Que, Aidan R. McDonald, " Mimicking Class I b Mn2‐Ribonucleotide Reductase: A MnII2 Complex and Its Reaction with Superoxide", Angewandte Chemie International Edition, 57, 2017 , 918--922, Source
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
Ailbhe L. Gavin, Graeme W. Watson, " Modelling oxygen defects in orthorhombic LaMnO3 and its low index surfaces", Physical Chemistry Chemical Physics, 19, 2017 , 24636--24646, Source
Ailbhe L. Gavin, Graeme W. Watson, " Modelling the electronic structure of orthorhombic LaMnO3", Solid State Ionics, 299, 2017 , 13--17, Source
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
Albin Ullmann, Florian Raymond, " Conditions atmospheriques des precipitations intenses dans le Bassin mediterraneen~: variabilite contemporaine et future (1979-2100),", Mediterranee, , 2017 , 9--17, Source
Alessandro Lunghi, Federico Totti, Roberta Sessoli, Stefano Sanvito, " The role of anharmonic phonons in under-barrier spin relaxation of single molecule magnets", Nat. Comm. D, 8, 2017 , 14620, Source
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
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
Anne Meade, Deva Kumar Deeptimahanti, Jim Buckley, J.J. Collins, " An empirical study of data decomposition for software parallelization,", Journal of Systems and Software, 125, 2017 , 401--416, Source
Anuradha R. Pallipurath, Francesco Civati, Juraj Sibik, Clare Crowley, J. Axel Zeitler, Patrick McArdle, Andrea Erxleben, " A comprehensive spectroscopic study of the polymorphs of diflunisal and their phase transformations,", International Journal of Pharmaceutics, 528, 2017 , 312--321, Source
Aoife Flood, Cristina Trujillo, Goar Sanchez-Sanz, Brendan Kelly, Carolina Muguruza, Luis F. Callado, Isabel Rozas, " Thiophene/thiazole-benzene replacement on guanidine derivatives targeting a2-Adrenoceptors", European Journal of Medicinal Chemistry, 138, 2017 , 38--50, Source
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
Azizah M. Malebari, Lisa M. Greene, Seema M. Nathwani, Darren Fayne, Niamh M. OtextquotesingleBoyle, Shu Wang, Brendan Twamley, Daniela M. Zisterer, Mary J. Meegan, " $upbeta$-Lactam analogues of combretastatin A-4 prevent metabolic inactivation by glucuronidation in chemoresistant HT-29 colon cancer cells,", European Journal of Medicinal Chemistry, 130, 2017 , 261--285, Source
Bartosz Rozycki, 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
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
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
Cathal T. Leahy, Adam Kells, Gerhard Hummer, Nicolae-Viorel Buchete, Edina Rosta, " Peptide dimerization-dissociation rates from replica exchange molecular dynamics", J. Chem. Phys., 147, 2017 , 152725, Source
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
Charley G.P. McCarthy, David A. Fitzpatrick, " Multiple Approaches to Phylogenomic Reconstruction of the Fungal Kingdom", Fungal Phylogenetics and Phylogenomics, 100 , 2017 , 211--266, Source
Charley G. P. McCarthy, David A. Fitzpatrick, " Phylogenomic Reconstruction of the Oomycete Phylogeny Derived from 37 Genomes", mSphere, 2, 2017 , e00095--17, Source
C Hogg, D Kiyan, V Rath, S Byrdina, J Vandemeulebrouck, A Revil, F Viveiros, R Carmo, C Silva, T Ferreira, " 3-D interpretation of short-period magnetotelluric data at Furnas Volcano", Geophysical Journal International, 213, 2017 , 371--386, Source
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: Implications for Combustion Modeling and Simulation", J. Phys. Chem. A, 121, 2017 , 1890--1899, Source
Christian J. Burnham, Niall J. English, " Electropumping of Water Through Human Aquaporin 4 by Circularly Polarized Electric Fields: Dramatic Enhancement and Control Revealed by Non-Equilibrium Molecular Dynamics", The Journal of Physical Chemistry Letters, 8, 2017 , 4646--4651, Source
Ciaran Dolan, Aisling Byrne, Conor Long, Krzysztof Czamara, Agnieszka Kaczor, Malgorzata Baranska, Tia E. Keyes, " Polypyridyl substituted BODIPY derivatives: water switchable imaging probes that exhibit halogen substituent dependent localisation in live cells", RSC Adv., 7, 2017 , 43743--43754, Source
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
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
Cristina Trujillo, Isabel Rozas, Astrid Botte, Stephen J. Connon, " A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride", Chemical Communications, 53, 2017 , 8874--8877, Source
Daohai Li, Apostolos A. Christou, " Orbital Modification of the Himalia Family during an Early Solar System Dynamical Instability", The Astronomical Journal, 154, 2017 , 209, Source
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
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
David L. Cheung, " Adsorption and conformations of lysozyme and $upalpha$-lactalbumin at a water-octane interface", J. Chem. Phys., 147, 2017 , 195101, Source
Dawn E. Barry, Chris S. Hawes, Joseph P. Byrne, Bjorn la Cour Poulsen, Manuel Ruether, John E. O'Brien, Thorfinnur Gunnlaugsson, " A folded [2 x 2] metallo-supramolecular grid from a bis-tridentate (1", Dalton Trans., 46, 2017 , 6464--6472, Source
Dong-Feng Li, Richard A. Barrett, Padraic E. ODonoghue, Noel P. ODowd, Sean B. Leen, " A multi-scale crystal plasticity model for cyclic plasticity and low-cycle fatigue in a precipitate-strengthened steel at elevated temperature", Journal of the Mechanics and Physics of Solids, 101, 2017 , 44--62, Source
Donnacha J. McGrath, Anja Lena Thiebes, Christian G. Cornelissen, Barry OBrien, Stefan Jockenhoevel, Mark Bruzzi, Peter E. McHugh, " Evaluating the interaction of a tracheobronchial stent in an ovine in-vivo model", Biomechanics and Modeling in Mechanobiology, 17, 2017 , 499--516, Source
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
Dorothee Wasserberg, Jordi Cabanas-Danes, Jord Prangsma, Shane OMahony, Pierre-Andre Cazade, Eldrich Tromp, Christian Blum, Damien Thompson, Jurriaan Huskens, Vinod Subramaniam, Pascal Jonkheijm, " Controlling Protein Surface Orientation by Strategic Placement of Oligo-Histidine Tags", ACS Nano, 11, 2017 , 9068--9083, Source
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
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
E. Fadda, M. G. Nixon, " The transient manifold structure of the p53 extreme C-terminal domain: insight into disorder, recognition, and binding promiscuity by molecular dynamics simulations,", Physical Chemistry Chemical Physics, 19, 2017 , 21287--21296, Source
Elisabetta Arca, Aoife B. Kehoe, Tim D. Veal, Aleksey Shmeliov, David O. Scanlon, Clive Downing, Dermot Daly, Daragh Mullarkey, Igor V. Shvets, Valeria Nicolosi, Graeme W. Watson, " Valence band modification of Cr2O3 by Ni-doping: creating a high figure of merit p-type TCO", Journal of Materials Chemistry C, 5, 2017 , 12610--12618, Source
Elisabetta Arca, Aoife B. Kehoe, Tim D. Veal, Aleksey Shmeliov, David O. Scanlon, Clive Downing, Dermot Daly, Daragh Mullarkey, Igor V. Shvets, Valeria Nicolosi, Graeme W. Watson, " Valence band modification of Cr2O3 by Ni-doping: creating a high figure of merit p-type TCO", Journal of Materials Chemistry C, 5, 2017 , 12610--12618, Source
E. Mehes, C. H. Patterson, " Defects at the ", Physical Review Materials, 1, 2017 , , Source
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
Enda L. Boland, James A. Grogan, Peter E. McHugh, " Computational Modeling of the Mechanical Performance of a Magnesium Stent Undergoing Uniform and Pitting Corrosion in a Remodeling Artery", Journal of Medical Devices, 11, 2017 , , Source
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
Estela Suarez, Michael Lysaght, Simon J. Pennycook, Richard A. Gerber, " IXPUG: Experiences on Intel Knights Landing at the One Year Mark,", Lecture Notes in Computer Science, book, 2017 , 327--333, Source
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
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
Feihu Zhao, Myles J. Mc Garrigle, Ted J. Vaughan, Laoise M. McNamara, " In silico study of bone tissue regeneration in an idealised porous hydrogel scaffold using a mechano-regulation algorithm,", Biomechanics and Modeling in Mechanobiology, 17, 2017 , 5--18, Source
Feihu Zhao, Ted J. Vaughan, Myles J. Mc Garrigle, Laoise M. McNamara, " A coupled diffusion-fluid pressure model to predict cell density distribution for cells encapsulated in a porous hydrogel scaffold under mechanical loading,", Computers in Biology and Medicine, 89, 2017 , 181--189, Source
Francesco Manoni, Umar Farid, Cristina Trujillo, Stephen J. Connon, " Catalytic asymmetric Tamura cycloadditions involving nitroalkenes,", Organic &$mathsemicolon$ Biomolecular Chemistry, 15, 2017 , 1463--1474, Source
Francesco Manoni, Umar Farid, Cristina Trujillo, Stephen J. Connon, " Catalytic asymmetric Tamura cycloadditions involving nitroalkenes", Org. Biomol. Chem., 15, 2017 , 1463--1474, Source
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
Gert Aarts, Chris Allton, Davide De Boni, Simon Hands, Benjamin Jäger, Chrisanthi Praki, Jon-Ivar Skullerud, " Light baryons below and above the deconfinement transition: medium effects and parity doubling", Journal of High Energy Physics, 2017, 2017 , , Source
Gert Aarts, Chris Allton, Davide De Boni, Simon Hands, Chrisanthi Praki, Benjamin Jäger, Jon-Ivar Skullerud, " Parity doubling of nucleons", EPJ Web of Conferences, 137, 2017 , 07004, Source
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
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,", Physical Chemistry Chemical Physics, 19, 2017 , 8584--8594, Source
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
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
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
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
Gokaran Shukla, Thomas Archer, Stefano Sanvito, " HfO2", Phys. Rev. B, 95, 2017 , , Source
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
G. Valles, M. Panizo-Laiz, C. Gonzalez, I. Martin-Bragado, R. Gonzalez-Arrabal, N. Gordillo, R. Iglesias, C.L. Guerrero, J.M. Perlado, A. Rivera, " Influence of grain boundaries on the radiation-induced defects and hydrogen in nanostructured and coarse-grained tungsten,", Acta Materialia, 122, 2017 , 277--286, Source
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
Jacopo Simoni, Maria Stamenova, Stefano Sanvito, " Ab initio", Phys. Rev. B, 96, 2017 , , Source
Jacopo Simoni, Maria Stamenova, Stefano Sanvito, " Ultrafast demagnetizing fields from first principles", Phys. Rev. B, 95, 2017 , , Source
James P. Gleeson, Rick Durrett, " Temporal profiles of avalanches on networks", Nature Communications, 8, 2017 , 1227, Source
Jamie McGowan, David A. Fitzpatrick, " Genomic, Network, and Phylogenetic Analysis of the Oomycete Effector Arsenal.", mSphere, 2, 2017 , e00408, Source
Janet E. Del Bene, Ibon Alkorta, Jose Elguero, Goar Sanchez-Sanz, " Lone-Pair Hole on P: P···N Pnicogen Bonds Assisted by Halogen Bonds", J. Phys. Chem. A, 121, 2017 , 1362--1370, Source
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
Joas Grossi, Jorge J. Kohanoff, Niall J. English, Eduardo M. Bringa, Mario G. Del Popolo, " On the Mechanism of the Iodide-Triiodide Exchange Reaction in a Solid-State Ionic Liquid", The Journal of Physical Chemistry B, 121, 2017 , 6436--6441, Source
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
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
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
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
Jonathan Byrne, Evan OtextquotesingleKeeffe, Donal Lennon, Debra F. Laefer, " 3D Reconstructions Using Unstabilized Video Footage from an Unmanned Aerial Vehicle,", Journal of Imaging, 3, 2017 , 15, Source
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
Julien Varignon, Mathieu N. Grisolia, Daniele Preziosi, Philippe Ghosez, Manuel Bibes, " Origin of the orbital and spin ordering in rare-earth titanates,", Physical Review B, 96, 2017 , , Source
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
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
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
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
Lei Ren, Michael Hartnett, " Hindcasting and Forecasting of Surface Flow Fields through Assimilating High Frequency Remotely Sensing Radar Data,", Remote Sensing, 9, 2017 , 932, Source
Lei Ren, Michael Hartnett, " Sensitivity analysis of a data assimilation technique for hindcasting and forecasting hydrodynamics of a complex coastal water body,", Computers &$mathsemicolon$ Geosciences, 99, 2017 , 81--90, Source
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
Linda Martini, Adam Kells, Roberto Covino, Gerhard Hummer, Nicolae-Viorel Buchete, Edina Rosta, " Variational Identification of Markovian Transition States,", Physical Review X, 7, 2017 , 031060, Source
Luis Padrela, Jacek Zeglinski, Kevin M. Ryan, " Insight into the Role of Additives in Controlling Polymorphic Outcome: A CO$less$sub$greater$2$less$/sub$greater$-Antisolvent Crystallization Process of Carbamazepine,", Crystal Growth &$mathsemicolon$ Design, 17, 2017 , 4544--4553, Source
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", Nat. Comm. D, 8, 2017 , 15952, Source
Marco Fronzi, Michael Nolan, " First-principles analysis of the stability of water on oxidised and reduced CuO(111) surfaces,", RSC Advances, 7, 2017 , 56721--56731, Source
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
Marco Lauricella, Giovanni Ciccotti, Niall J. English, Baron Peters, Simone Meloni, " Mechanisms and Nucleation Rate of Methane Hydrate by Dynamical Nonequilibrium Molecular Dynamics", J. Phys. Chem. C, 121, 2017 , 24223--24234, Source
Maria Stamenova, Razie Mohebbi, Jamileh Seyed-Yazdi, Ivan Rungger, Stefano Sanvito, " First-principles spin-transfer torque in ", Phys. Rev. B, 95, 2017 , , Source
Mark Lynch, Thomas A. Walsh, Izabela Marszalowska, Andrew E. Webb, Micheal MacAogain, Thomas R. Rogers, Henry Windle, Dermot Kelleher, Mary J. OConnell, Christine E. Loscher, " Surface layer proteins from virulent Clostridium difficile ribotypes exhibit signatures of positive selection with consequences for innate immune response,", BMC Evolutionary Biology, 17, 2017 , , Source
Mateusz Chwastyk, Andres M. Vera, Albert Galera-Prat, Melissabye Gunnoo, Damien Thompson, Mariano Carrion-Vazquez, Marek Cieplak, " Non-local effects of point mutations on the stability of a protein module", The Journal of Chemical Physics, 147, 2017 , 105101, Source
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
Matthew O. A. Ellis, Maria Stamenova, Stefano Sanvito, " Multiscale modeling of current-induced switching in magnetic tunnel junctions using ", Physical Review B, 96, 2017 , , Source
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
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
M. Chernyakova, Iu. Babyk, D. Malyshev, Ie. Vovk, S. Tsygankov, H. Takahashi, Ya. Fukazawa, " Study of orbital and superorbital variability of LSI303 with X-ray data", Monthly Notices of the Royal Astronomical Society, 470, 2017 , 1718--1728, Source
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
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
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
M. Stamenova, S. Sanvito, " Atomistic spin-dynamics", , book, 2017 , , Source
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 ERalpha and ERbeta Activity", Journal of Medicinal Chemistry, 61, 2017 , 514--534, Source
N. Moran, D. Pellegrino, J. K. Slingerland, G. Kells, " Parafermionic clock models and quantum resonance", Phys. Rev. B, 95, 2017 , , Source
Pankaj Kumar, Charles H. Patterson, " Dielectric Anisotropy of the ", Phys. Rev. Lett., 118, 2017 , , Source
Patrick J. Ashton, Tea-Sung Jun, Zhen Zhang, T. Benjamin Britton, Annette M. Harte, Sean B. Leen, Fionn P.E. Dunne, " The effect of the beta phase on the micromechanical response of dual-phase titanium alloys,", International Journal of Fatigue, 100, 2017 , 377--387, Source
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
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, 21, 2017 , 123--135, Source
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
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", J. Phys. Chem. C, 121, 2017 , 4172--4180, Source
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
Philip McDonald, Tim Persoons, " Numerical Characterisation of Active Drag and Lift Control for a Circular Cylinder in Cross-Flow,", Applied Sciences, 7, 2017 , 1166, Source
Phillip J Stansfeld, " Computational studies of membrane proteins: from sequence to structure to simulation", Current Opinion in Structural Biology, 45, 2017 , 133--141, Source
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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
Richard Blythman, Sajad Alimohammadi, Tim Persoons, Nick Jeffers, Darina B. Murray, " Parametric analysis of laminar pulsating flow in a rectangular channel", Heat and Mass Transfer, 54, 2017 , 2177--2186, Source
Roisin OFlaherty, Aoife M. Harbison, Philip J. Hanley, Christopher H. Taron, Elisa Fadda, Pauline M. Rudd, " Aminoquinoline Fluorescent Labels Obstruct Efficient Removal of N-Glycan Core (1-6) Fucose by Bovine Kidney a-l-Fucosidase (BKF),", Journal of Proteome Research, 16, 2017 , 4237--4243, Source
Ronan M. Murphy, Eamonn D. Murray, Stephen Fahy, Ivana Savic, " Ferroelectric phase transition and the lattice thermal conductivity of Pb(1−x)GexTe alloys", Physical Review B, 95, 2017 , , Source
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Sajad Alimohammadi, Nicolas Baudin, R. Kempers, Tim Persoons, " ", Proceeding of Second Thermal and Fluids Engineering Conference, c Conference paper, 2017 , , Source
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
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
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Scott W. Piraino, Simon J. Furney, " Identification of coding and non-coding mutational hotspots in cancer genomes", BMC Genomics, 18, 2017 , 17, Source
S. D. Elliott, G. Dey, Y. Maimaiti, " Classification of processes for the atomic layer deposition of metals based on mechanistic information from density functional theory calculations,", The Journal of Chemical Physics, 146, 2017 , 052822, Source
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
Stefano Sanvito, Corey Oses, Junkai Xue, Anurag Tiwari, Mario Zic, Thomas Archer, Pelin Tozman, Munuswamy Venkatesan, Michael Coey, Stefano Curtarolo, " Accelerated discovery of new magnets in the Heusler alloy family,", Science Advances, 3, 2017 , , Source
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Viola Previtali, Cristina Trujillo, Jean-Charles Boisson, Hassan Khartabil, Eric Henon, Isabel Rozas, " Development of the first model of a phosphorylated, ATP/Mg2-containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design,", Physical Chemistry Chemical Physics, 19, 2017 , 31177--31185, Source
Xiaoping Chen, Max Roemer, Li Yuan, Wei Du, Damien Thompson, Enrique del Barco, Christian A. Nijhuis, " Molecular diodes with rectification ratios exceeding 105 driven by electrostatic interactions", Nature Nanotechnology, 12, 2017 , 797--803, Source
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
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
Yanji Wei, Thomas Abadie, Frederic Dias, " A Cost-Effective Method for Modelling Wave-OWSC Interaction", International Journal of Offshore and Polar Engineering, 27, 2017 , 366--373, Source
Younis Osama Abdelsalam, Sajad Alimohammadi, Quentin Pelletier, Tim Persoons, " A multi-objective genetic algorithm optimisation of plate-fin heatsinks", 2017 23rd International Workshop on Thermal Investigations of ICs and Systems (THERMINIC), Conference Paper, 2017 , , Source
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

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