Publications 2011

2011 (90 articles)

William J. McKiver, Zoltan Neufeld, " Resonant plankton patchiness induced by large-scale turbulent flow", Phys. Rev. E, 83, 2011 , , Source
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
T. P. Downes, S. O'Sullivan, " MULTIFLUID MAGNETOHYDRODYNAMIC TURBULENT DECAY", The Astrophysical Journal, 730, 2011 , 12, Source
Sylwia Klejna, Simon D. Elliott, " Understanding "Clean-Up" of III-V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models", Journal of Nanoscience and Nanotechnology, 11, 2011 , 8246--8250, Source
Sylwia Klejna, Simon D. Elliott, " First-Principles Modeling of the "Clean-Up" of Native Oxides during Atomic Layer Deposition onto III-V Substrates", J. Phys. Chem. C, 116, 2011 , 643--654, Source
Sergio Orlandini, Simone Meloni, Giovanni Ciccotti, " Hydrodynamics from statistical mechanics: combined dynamical-NEMD and conditional sampling to relax an interface between two immiscible liquids", Phys. Chem. Chem. Phys., 13, 2011 , 13177, Source
Sergio Orlandini, Simone Meloni, Giovanni Ciccotti, " Combining Rare Events Techniques: Phase Change in Si Nanoparticles", Journal of Statistical Physics, 145, 2011 , 812--830, Source
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
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
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
Ruoxing Zhang, Ivan Rungger, Stefano Sanvito, Shimin Hou, " Current-induced energy barrier suppression for electromigration from first principles", Phys. Rev. B, 84, 2011 , , Source
Run Long, Niall J. English, " Tailoring the electronic structure of TiO2by cation codoping from hybrid density functional theory calculations", Phys. Rev. B, 83, 2011 , , Source
Run Long, Niall J. English, " New Insights into the Band-Gap Narrowing of (N", ChemPhysChem, 12, 2011 , 2604--2608, Source
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
Run Long, Niall J. English, " Electronic properties of anatase-TiO2 codoped by cation-pairs from hybrid density functional theory calculations", Chem. Phys. Lett., 513, 2011 , 218--223, Source
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", Phys. Chem. Chem. Phys., 13, 2011 , 13698, Source
R. Pilevarshahri, I. Rungger, T. Archer, S. Sanvito, N. Shahtahmassebi, " Spin transport in highern-acene molecules", Phys. Rev. B, 84, 2011 , , Source
Ritwik S. Kavathekar, Niall J. English, J.M.D. MacElroy, " Study of translational", Molecular Physics, 109, 2011 , 2645--2654, Source
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
Pavle Mocilac, Alan J. Lough, John F. Gallagher, " Structures and conformational analysis of a 3 x 3 isomer grid of nine N-(fluorophenyl)pyridinecarboxamides", CrystEngComm, 13, 2011 , 1899--1909, Source
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
Paula Perez Rubio, Stefan Sint, " The running of the Schrödinger functional coupling from four-flavour lattice QCD with staggered quarks", , book, 2011 , , Source
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
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", Phys. Rev. B, 83, 2011 , , Source
Noel M. OBoyle, Casey M. Campbell, Geoffrey R. Hutchison, " Computational Design and Selection of Optimal Organic Photovoltaic Materials", J. Phys. Chem. C, 115, 2011 , 16200--16210, Source
Niall Moran, Graham Kells, Jiri Vala, " Diagonalisation of quantum observables on regular lattices and general graphs", Computer Physics Communications, 182, 2011 , 1083--1092, Source
Niall J. English, John S. Tse, " Density Fluctuations in Liquid Water", Phys. Rev. Lett., 106, 2011 , , Source
N. Forde, F. Carter, T.E. Spencer, F.W. Bazer, O. Sandra, N. Mansouri-Attia, L.A. Okumu, P.A. McGettigan, J.P. Mehta, R. McBride, P. OGaora, J.F. Roche, P. Lonergan, " Conceptus-Induced Changes in the Endometrial Transcriptome: How Soon Does the Cow Know She Is Pregnant?", Biology of Reproduction, 85, 2011 , 144--156, Source
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
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
Michael Nolan, " Surface modification of TiO2 with metal oxide nanoclusters: a route to composite photocatalytic materials", Chemical Communications, 47, 2011 , 8617, Source
Michael Nolan, Run Long, Niall J. English, Damian A. Mooney, " Hybrid density functional theory description of N- and C-doping of NiO", J. Chem. Phys., 134, 2011 , 224703, Source
Michael Nolan, " Enhanced oxygen vacancy formation in ceria (111) and (110) surfaces doped with divalent cations", Journal of Materials Chemistry, 21, 2011 , 9160, Source
Michael Nolan, " Electronic coupling in iron oxide-modified TiO2 leads to a reduced band gap and charge separation for visible light active photocatalysis", Phys. Chem. Chem. Phys., 13, 2011 , 18194, Source
Michael Nolan, " Charge Compensation and Ce3+ Formation in Trivalent Doping of the CeO2(110) Surface: The Key Role of Dopant Ionic Radius", J. Phys. Chem. C, 115, 2011 , 6671--6681, Source
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
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
Mariella Ippolito, Simone Meloni, " Atomistic structure of amorphous silicon nitride from classical molecular dynamics simulations", Phys. Rev. B, 83, 2011 , , Source
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
L. Huijse, N. Moran, J. Vala, K. Schoutens, " Exact ground states of a staggered supersymmetric model for lattice fermions", Phys. Rev. B, 84, 2011 , , Source
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
Konstantinos Drakakis, Francesco Iorio, Scott Rickard, John Walsh, " Results of the enumeration of Costas arrays of order 29", Advances in Mathematics of Communications, 5, 2011 , 547--553, Source
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
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
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
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
John M. Simmie, Wayne K. Metcalfe, " Ab Initio Study of the Decomposition of 2", J. Phys. Chem. A, 115, 2011 , 8877--8888, Source
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", Phys. Rev. B, 83, 2011 , , Source
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", J. Phys. Chem. C, 115, 2011 , 19916--19924, Source
Jeremy P. Allen, David O. Scanlon, Graeme W. Watson, " Electronic structures of silver oxides", Phys. Rev. B, 84, 2011 , , Source
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
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", J. Chem. Phys., 134, 2011 , 055110, Source
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
Giovanni Ciccotti, Simone Meloni, " Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables", Phys. Chem. Chem. Phys., 13, 2011 , 5952, Source
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
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", J. Phys. Chem. B, 115, 2011 , 14518--14525, Source
Gareth S. O'Brien, Christopher J. Bean, " An irregular lattice method for elastic wave propagation", Geophysical Journal International, 187, 2011 , 1699--1707, Source
E. Roux, M. Moorkamp, A. G. Jones, M. Bischoff, B. Endrun, S. Lebedev, T. Meier, " Joint inversion of long-period magnetotelluric data and surface-wave dispersion curves for anisotropic structure: Application to data from Central Germany", Geophysical Research Letters, 38, 2011 , n/a--n/a, Source
Erik A. Sperling, Davide Pisani, Kevin J. Peterson, " Molecular paleobiological insights into the origin of the Brachiopoda", Evolution & Development, 13, 2011 , 290--303, Source
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
Dong-Feng Li, Noel P. O'Dowd, " On the evolution of lattice deformation in austenitic stainless steels- The role of work hardening at finite strains", Journal of the Mechanics and Physics of Solids, 59, 2011 , 2421--2441, Source
Dong-Feng Li, Noel P. O'Dowd, Catrin M. Davies, Shu-Yan Zhang, " Microscale prediction of deformation in an austenitic stainless steel under uniaxial loading", , book, 2011 , 748--760, Source
Donagh Hatton, Diarmuid P. O'Donoghue, " 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 '11, book, 2011 , , Source
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
David O. Scanlon, Graeme W. Watson, " Uncovering the Complex Behavior of Hydrogen in Cu2O", Phys. Rev. Lett., 106, 2011 , , Source
David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, " The origin of the enhanced oxygen storage capacity of Ce1-x(Pd/Pt)xO2", Phys. Chem. Chem. Phys., 13, 2011 , 4279, Source
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", Phys. Rev. Lett., 107, 2011 , , Source
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", Phys. Chem. Chem. Phys., 13, 2011 , 6156, Source
C. Sweeney, P. Lynch, " Adaptive post-processing of short-term wind forecasts for energy applications", Wind Energy, 14, 2011 , 317--325, Source
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
Chong-Wen Zhou, John M. Simmie, Henry J. Curran, " Ab initio and kinetic study of the reaction of ketones with O.H for T ", Phys. Chem. Chem. Phys., 13, 2011 , 11175, Source
Charles H. Patterson, Soumya Banerjee, John F. McGilp, " Optical and phonon excitations of modified Pandey chains at the Si(111)-2x1 surface", Phys. Rev. B, 84, 2011 , , Source
Carla A. Cummins, James O. McInerney, " A Method for Inferring the Rate of Evolution of Homologous Characters that Can Potentially Improve Phylogenetic Inference", Systematic Biology, 60, 2011 , 833--844, Source
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
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
Bo-Xue Tian, Leif A. Eriksson, " Catalytic Mechanism and Roles of Arg197 and Thr183 in theStaphylococcus aureusSortase A Enzyme", J. Phys. Chem. B, 115, 2011 , 13003--13011, Source
Borislav Naydenov, Mauro Mantega, Ivan Rungger, Stefano Sanvito, John J. Boland, " Scattered surface charge density: A tool for surface characterization", Phys. Rev. B, 84, 2011 , , Source
Aurab Chakrabarty, Charles H. Patterson, " Defect-trapped electrons and ferromagnetic exchange in ZnO", Phys. Rev. B, 84, 2011 , , Source
A. Pertsova, M. Stamenova, S. Sanvito, " Electrical control of spin dynamics in finite one-dimensional systems", Phys. Rev. B, 84, 2011 , , Source
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
Anna Iwaszuk, Michael Nolan, " Reactivity of sub 1 nm supported clusters: (TiO2)n clusters supported on rutile TiO2 (110)", Phys. Chem. Chem. Phys., 13, 2011 , 4963, Source
Anna Iwaszuk, Michael Nolan, " Electronic Structure and Reactivity of Ce- and Zr-Doped TiO2: Assessing the Reliability of Density Functional Theory Approaches", J. Phys. Chem. C, 115, 2011 , 12995--13007, Source
Anna Iwaszuk, Michael Nolan, " Charge compensation in trivalent cation doped bulk rutile TiO2", Journal of Physics: Condensed Matter, 23, 2011 , 334207, Source
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
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
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
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
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
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
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