A. Droghetti, N. Baadji, S. Sanvito, " MgN: A possible material for spintronic applications", Phys. Rev. B, 80, 2009 , , Source
A. Droghetti, S. Sanvito, " Electron doping and magnetic moment formation in N- and C-doped MgO", Applied Physics Letters, 94, 2009 , 252505, Source
Aitor Moreno, Paul S. Pregosin, Gabor Laurenczy, Andrew D. Phillips, Paul J. Dyson, " Influence of Ion Pairing on Styrene Hydrogenation Using a Cationic e6-Arene b-Diketiminato-Ruthenium Complex", Organometallics, 28, 2009 , 6432--6441, Source
Anna Stro.zecka, Kaliappan Muthukumar, Aneta Dybek, T. John Dennis, J. Andreas Larsson, Josef Myslivevcek, Bert Voigtländer, " Modification of the conductance of single fullerene molecules by endohedral doping,", Applied Physics Letters, 95, 2009 , 133118, Source
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
A.T. Paxton, T.N. Todorov, A.M. Elena, " Ring currents in azulene", Chem. Phys. Lett., 483, 2009 , 154--158, Source
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
Benjamin J. Morgan, David O. Scanlon, Graeme W. Watson, " The Use of the "+U" Correction in Describing Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO2 and TiO2, and Li-doping of MgI", e-Journal of Surface Science and Nanotechnology, 7, 2009 , 389--394, Source
Benjamin J. Morgan, Graeme W. Watson, " Polaronic trapping of electrons and holes by native defects in anataseTiO2", Phys. Rev. B, 80, 2009 , , Source
C. D. Pemmaraju, I. Rungger, S. Sanvito, " Ab initiocalculation of the bias-dependent transport properties ofMn12molecules", Phys. Rev. B, 80, 2009 , , Source
Chiara McDonagh, Patrick OLeary, " Electrostatically immobilised BOX and PYBOX metal catalysts: application to ene reactions", Tetrahedron Letters, 50, 2009 , 979--982, Source
C. Toher, I. Rungger, S. Sanvito, " Simulating STM transport in alkanes from first principles", Phys. Rev. B, 79, 2009 , , Source
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
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
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
David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, Aron Walsh, " Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment", Phys. Rev. Lett., 103, 2009 , , Source
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+U", J. Chem. Phys., 131, 2009 , 124703, Source
David O. Scanlon, Graeme W. Watson, " (Cu2S2)(Sr3Sc2O5)-A Layered", Chemistry of Materials, 21, 2009 , 5435--5442, Source
David O. Scanlon, Natasha M. Galea, Benjamin J. Morgan, Graeme W. Watson, " Reactivity on the (110) Surface of Ceria: A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2", J. Phys. Chem. C, 113, 2009 , 11095--11103, Source
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", Phys. Rev. B, 80, 2009 , , Source
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
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
Fabio De Colle, Alessio Caratti o Garatti, " Interacting Knots in Jets: Simulations vs. Observations,", Protostellar Jets in Context, book, 2009 , 531--533, Source
Fergal J Martin, James O McInerney, " Recurring cluster and operon assembly for Phenylacetate degradation genes,", BMC Evolutionary Biology, 9, 2009 , 36, Source
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
Gareth C. Murphy, Claudio Zanni, Jonathan Ferreira, " Magnetic Field Advection in Weakly Magnetised Viscous Resistive Accretion Disks: Numerical Simulations,", Protostellar Jets in Context, book, 2009 , 117--122, Source
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
Gareth S. O'Brien, Christopher J. Bean, " Volcano topography", Journal of Volcanology and Geothermal Research, 183, 2009 , 122--136, Source
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
Giorgos Fagas, James C. Greer, " Ballistic Conductance in Oxidized Si Nanowires", Nano Letters, 9, 2009 , 1856--1860, Source
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Greg Gannon, J. Andreas Larsson, Damien Thompson, " Monolayer Packing", J. Phys. Chem. C, 113, 2009 , 7298--7304, Source
Greg Szulczewski, Stefano Sanvito, Michael Coey, " A spin of their own", Nature Materials, 8, 2009 , 693--695, Source
G. Stenuit, S. Fahy, " Optical transitions in dilute nitrides: A comparison between ab initio and empirical pseudopotentials,", Journal of Physics and Chemistry of Solids, 70, 2009 , 769--777, Source
Irene Yeriskin, Michael Nolan, " Effect of La doping on CO adsorption at ceria surfaces", J. Chem. Phys., 131, 2009 , 244702, Source
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
Ivan Rungger, Oleg Mryasov, Stefano Sanvito, " Resonant electronic states andI-Vcurves of Fe/MgO/Fe(100) tunnel junctions", Phys. Rev. B, 79, 2009 , , Source
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
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
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
Javier Mu~noz-Garcia, Zoltan Neufeld, " Aggregation of chemotactic organisms in a differential flow", Phys. Rev. E, 80, 2009 , , Source
Javier Mu~noz-Garcia, Zoltan Neufeld, Boris N. Kholodenko, " Positional Information Generated by Spatially Distributed Signaling Cascades", PLoS Computational Biology, 5, 2009 , e1000330, Source
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
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
John M. Simmie, Henry J. Curran, " Energy Barriers for the Addition of H", J. Phys. Chem. A, 113, 2009 , 7834--7845, Source
John M. Simmie, Henry J. Curran, " Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest CX Bonds Known?", J. Phys. Chem. A, 113, 2009 , 5128--5137, Source
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", J. Chem. Phys., 131, 2009 , 114508, Source
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
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", Phys. Rev. Lett., 103, 2009 , , Source
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
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
Michael Nolan, " Healing of oxygen vacancies on reduced surfaces of gold-doped ceria", J. Chem. Phys., 130, 2009 , 144702, Source
Michael Nolan, James S. Mulley, Roger A. Bennett, " Charge transfer in Cr adsorption and reaction at the rutile TiO2(110) surface", Phys. Chem. Chem. Phys., 11, 2009 , 2156, Source
Michael Nolan, " Molecular Adsorption on the Doped (110) Ceria Surface", J. Phys. Chem. C, 113, 2009 , 2425--2432, Source
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
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Niall J. English, Damian A. Mooney, " Very Different Responses to Electromagnetic Fields in Binary Ionic Liquid-Water Solutions", J. Phys. Chem. B, 113, 2009 , 10128--10134, Source
Niall J. English, Gleb Y. Solomentsev, Paul OBrien, " Nonequilibrium molecular dynamics study of electric and low-frequency microwave fields on hen egg white lysozyme", J. Chem. Phys., 131, 2009 , 035106, Source
Niall J. English, Grainne M. Phelan, " Molecular dynamics study of thermal-driven methane hydrate dissociation", J. Chem. Phys., 131, 2009 , 074704, Source
Niall J. English, John S. Tse, Declan J. Carey, " Mechanisms for thermal conduction in various polymorphs of methane hydrate", Phys. Rev. B, 80, 2009 , , Source
Niall J. English, John S. Tse, " Mechanisms for Thermal Conduction in Methane Hydrate", Phys. Rev. Lett., 103, 2009 , , Source
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
Oisin Curran, Andy Shearer, " A workflow model for heterogeneous computing environments,", Future Generation Computer Systems, 25, 2009 , 414--425, Source
Pavel V. Baranov, Maxime Venin, Gregory Provan, " Codon Size Reduction as the Origin of the Triplet Genetic Code", PLoS ONE, 4, 2009 , e5708, Source
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
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
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
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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
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Run Long, Niall J. English, " Magnetic properties of first-row element-doped ZnS semiconductors: A density functional theory investigation", Phys. Rev. B, 80, 2009 , , Source
Run Long, Niall J. English, " Synergistic Effects of Bi/S Codoping on Visible Light-Activated Anatase TiO2Photocatalysts from First Principles", J. Phys. Chem. C, 113, 2009 , 8373--8377, Source
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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", J. Phys. Chem. C, 113, 2009 , 744--750, Source
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
Stefano Sanvito, Chaitanya Das Pemmaraju, " Comment on Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO", Phys. Rev. Lett., 102, 2009 , , Source
Sujeet K. Shukla, Stefano Sanvito, " Electron transport across electrically switchable magnetic molecules", Phys. Rev. B, 80, 2009 , , Source
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
T. P. Downes, S. O'Sullivan, " NONIDEAL MAGNETOHYDRODYNAMIC TURBULENT DECAY IN MOLECULAR CLOUDS", The Astrophysical Journal, 701, 2009 , 1258--1268, Source
Wesley Reardon, David A. Fitzpatrick, Mario A. Fares, Jacqueline M. Nugent, " Evolution of flower shape in Plantago lanceolata,", Plant Molecular Biology, 71, 2009 , 241--250, Source
William J. McKiver, Zoltan Neufeld, " Influence of turbulent advection on a phytoplankton ecosystem with nonuniform carrying capacity", Phys. Rev. E, 79, 2009 , , Source
William Lee, Nicola Jean, Stefano Sanvito, " Exploring the limits of the self-consistent Born approximation for inelastic electronic transport", Phys. Rev. B, 79, 2009 , , Source
W. McKiver, Z. Neufeld, I. Scheuring, " Plankton bloom controlled by horizontal stirring", Nonlinear Processes in Geophysics, 16, 2009 , 623--630, Source
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
