A. Droghetti, N. Baadji, S. Sanvito, "MgN: A possible material for spintronic applications", Physical Review 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, , Source
A.T. Paxton, T.N. Todorov, A.M. Elena, "Ring currents in azulene", Chemical Physics Letters, 483, 2009, 154-158, Source
Aitor Moreno, Paul S. Pregosin, Gábor Laurenczy, Andrew D. Phillips, Paul J. Dyson, "Influence of Ion Pairing on Styrene Hydrogenation Using a Cationic η6-Arene β-Diketiminato−Ruthenium Complex", Organometallics, 28, 2009, 6432-6441, Source
Andrew D. Phillips, Olivier Zava, Rosario Scopelitti, Alexey A. Nazarov, Paul J. Dyson, "Rational Design of Highly Cytotoxic η6-Arene β-Diketiminato−Ruthenium Complexes", Organometallics, 29, 2009, 417-427, Source
Anna Stróżecka, Kaliappan Muthukumar, Aneta Dybek, T. John Dennis, J. Andreas Larsson, Josef Mysliveček, Bert Voigtländer, "Modification of the conductance of single fullerene molecules by endohedral doping", Applied Physics Letters, 95, 2009, , 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, , 2009, 547-549, Source
Benjamin J. Morgan, David O. Scanlon, Graeme W. Watson, "The Use of the “+<i>U</i>” Correction in Describing Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO<sub>2</sub> and TiO<sub>2</sub>, and Li-doping of MgO", e-Journal of Surface Science and Nanotechnology, 7, 2009, 389-394, 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, Graeme W. Watson, "Polaronic trapping of electrons and holes by native defects in anatase", Physical Review B, 80, 2009, , Source
C. D. Pemmaraju, I. Rungger, S. Sanvito, "Ab initiocalculation of the bias-dependent transport properties ofmolecules", Physical Review B, 80, 2009, , Source
C. Toher, I. Rungger, S. Sanvito, "Simulating STM transport in alkanes from first principles", Physical Review B, 79, 2009, , Source
Chiara McDonagh, Patrick O’Leary, "Electrostatically immobilised BOX and PYBOX metal catalysts: application to ene reactions", Tetrahedron Letters, 50, 2009, 979-982, Source
Colin Torney, Zoltan Neufeld, Iain 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
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
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, "Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U", The Journal of Chemical Physics, 131, 2009, , Source
David O. Scanlon, Benjamin J. Morgan, Graeme W. Watson, Aron Walsh, "Acceptor Levels in-Type: Rationalizing Theory and Experiment", Physical Review Letters, 103, 2009, , Source
David O. Scanlon, Graeme W. Watson, "(Cu2S2)(Sr3Sc2O5)−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.", 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", The Journal of Physical Chemistry C, 113, 2009, 11095-11103, 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
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
Fabio De Colle, Alessio Caratti o Garatti, "Interacting Knots in Jets: Simulations vs. Observations", Protostellar Jets in Context, , 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
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
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
Gareth C. Murphy, Claudio Zanni, Jonathan Ferreira, "Magnetic Field Advection in Weakly Magnetised Viscous Resistive Accretion Disks: Numerical Simulations", Protostellar Jets in Context, , 2009, 117-122, Source
Gareth S. O’Brien, 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, structure and intrinsic attenuation: Their relative influences on a simulated 3D visco-elastic wavefield", Journal of Volcanology and Geothermal Research, 183, 2009, 122-136, Source
Giorgos Fagas, James C. Greer, "Ballistic Conductance in Oxidized Si Nanowires", Nano Letters, 9, 2009, 1856-1860, Source
Greg Gannon, J. Andreas Larsson, Damien Thompson, "Monolayer Packing, Dehydration, and Ink-Binding Dynamics at the Molecular Printboard", The Journal of Physical Chemistry C, 113, 2009, 7298-7304, Source
Greg Szulczewski, Stefano Sanvito, Michael Coey, "A spin of their own", Nature Materials, 8, 2009, 693-695, Source
Irene Yeriskin, Michael Nolan, "Effect of La doping on CO adsorption at ceria surfaces", The Journal of Chemical Physics, 131, 2009, , 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 andcurves of Fe/MgO/Fe(100) tunnel junctions", Physical Review B, 79, 2009, , 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, Costa Rica", Geophysical Journal International, 179, 2009, 1547-1557, 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 Muñoz-García, Zoltán Neufeld, "Aggregation of chemotactic organisms in a differential flow", Physical Review E, 80, 2009, , Source
Javier Muñoz-García, Zoltan Neufeld, Boris N. Kholodenko, "Positional Information Generated by Spatially Distributed Signaling Cascades", PLoS Computational Biology, 5, 2009, e1000330, Source
Jerzy Moc, Gráinne 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, , 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, "Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest C—X Bonds Known?", The Journal of Physical Chemistry A, 113, 2009, 5128-5137, Source
John M. Simmie, Henry J. Curran, "Energy Barriers for the Addition of H, ĊH3, and Ċ2H5 to CH2═CHX [X = H, CH3, OH] and for H-Atom Addition to RCH═O [R = H, CH3, Ċ2H5, n-C3H7]: Implications for the Gas-Phase Chemistry of Enols", The Journal of Physical Chemistry A, 113, 2009, 7834-7845, Source
José-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, , 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", Physical Review Letters, 103, 2009, , Source
L. F. C. Pereira, C. G. Rocha, A. Latgé, J. N. Coleman, M. S. Ferreira, "Upper bound for the conductivity of nanotube networks", Applied Physics Letters, 95, 2009, , Source
Louis De Barros, Christopher J. Bean, Ivan Lokmer, Gilberto Saccorotti, Luciano Zuccarello, Gareth S. O'Brien, Jean‐Philippe Métaxian, Domenico Patanè, "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", The Journal of Chemical Physics, 130, 2009, , Source
Michael Nolan, "Molecular Adsorption on the Doped (110) Ceria Surface", The Journal of Physical Chemistry C, 113, 2009, 2425-2432, Source
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
Michael Nolan, Simon D. Elliott, "Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors", Chemistry of Materials, 22, 2009, 117-129, 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
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
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
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
Niall J. English, Gleb Y. Solomentsev, Paul O’Brien, "Nonequilibrium molecular dynamics study of electric and low-frequency microwave fields on hen egg white lysozyme", The Journal of Chemical Physics, 131, 2009, , Source
Niall J. English, Gráinne M. Phelan, "Molecular dynamics study of thermal-driven methane hydrate dissociation", The Journal of Chemical Physics, 131, 2009, , Source
Niall J. English, John S. Tse, "Mechanisms for Thermal Conduction in Methane Hydrate", Physical Review Letters, 103, 2009, , Source
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
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
Oisín Curran, Andy Shearer, "A workflow model for heterogeneous computing environments", Future Generation Computer Systems, 25, 2009, 414-425, 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
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
Pavel V. Baranov, Maxime Venin, Gregory Provan, "Codon Size Reduction as the Origin of the Triplet Genetic Code", PLoS ONE, 4, 2009, e5708, 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
Run Long, Niall J. English, "Synergistic Effects of Bi/S Codoping on Visible Light-Activated Anatase TiO2 Photocatalysts from First Principles", The Journal of Physical Chemistry C, 113, 2009, 8373-8377, Source
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
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, , Source
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
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
Run Long, Niall J. English, "Band gap engineering of (N,Ta)-codoped TiO2: A first-principles calculation", Chemical Physics Letters, 478, 2009, 175-179, Source
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
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”", Physical Review Letters, 102, 2009, , Source
Sujeet K. Shukla, Stefano Sanvito, "Electron transport across electrically switchable magnetic molecules", Physical Review B, 80, 2009, , Source
T. P. Downes, S. O'Sullivan, "NONIDEAL MAGNETOHYDRODYNAMIC TURBULENT DECAY IN MOLECULAR CLOUDS", The Astrophysical Journal, 701, 2009, 1258-1268, Source
W. McKiver, Z. Neufeld, I. Scheuring, "Plankton bloom controlled by horizontal stirring", Nonlinear Processes in Geophysics, 16, 2009, 623-630, 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, Zoltán Neufeld, "Influence of turbulent advection on a phytoplankton ecosystem with nonuniform carrying capacity", Physical Review E, 79, 2009, , Source
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
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, , 2009, , Source