Publications 2010

2010 (83 articles)

Yi Yang, Andre L. Boehman, John M. Simmie, " Uniqueness in the low temperature oxidation of cycloalkanes", Combustion and Flame, 157, 2010 , 2357--2368, Source
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
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
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
Thomas Archer, Chaitanya Das Pemmaraju, Stefano Sanvito, " Magnetic interaction of Co ions near the (1010) ZnO surface", New Journal of Physics, 12, 2010 , 083061, Source
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
Stefano Sanvito, " Surface science: Seeing the spin through", Nature, 467, 2010 , 664--665, Source
Stefano Sanvito, " Molecular spintronics: The rise of spinterface science", Nature Physics, 6, 2010 , 562--564, Source
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
Run Long, Niall J. English, " First-Principles Calculation of Synergistic (N, P)-Codoping Effects on the Visible-Light Photocatalytic Activity of Anatase TiO2 ", J. Phys. Chem. C, 114, 2010 , 11984--11990, Source
Run Long, Niall J. English, " First-principles calculation of electronic structure of V-doped anatase TiO2", ChemPhysChem, 11, 2010 , 2606--2611, Source
Run Long, Niall J. English, " Electronic Structure and Origin of Visible-Light Activity of C-Doped Cubic In2O3from First-Principles Calculations", J. Phys. Chem. C, 114, 2010 , 13942--13946, Source
Run Long, Niall J. English, " Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA+U calculations", Chem. Phys. Lett., 498, 2010 , 338--344, Source
Run Long, Niall J. English, " Density functional theory studies of doping in titania", Molecular Simulation, 36, 2010 , 618--632, Source
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
Ruairi Hanafin, Thomas Archer, Stefano Sanvito, " Magnetism of wurtzite CoO nanoclusters", Phys. Rev. B, 81, 2010 , , Source
Ruairi Hanafin, Stefano Sanvito, " Oxygen defect origin of ferromagnetism in ZnCoO", Journal of Magnetism and Magnetic Materials, 322, 2010 , 1209--1211, Source
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
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
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
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
Pavle Mocilac, Mark Tallon, Alan J. Lough, John F. Gallagher, " Synthesis", CrystEngComm, 12, 2010 , 3080, Source
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
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", Phys. Chem. Chem. Phys., 12, 2010 , 9763, Source
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
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
Nadjib Baadji, Stefan Kuck, Jens Brede, Germar Hoffmann, Roland Wiesendanger, Stefano Sanvito, " Controlled sequential dehydrogenation of single molecules by scanning tunneling microscopy", Phys. Rev. B, 82, 2010 , , Source
M. Nolan, S. A. M. Tofail, " The atomic level structure of the TiO2-NiTi interface", Phys. Chem. Chem. Phys., 12, 2010 , 9742, Source
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
Michael Nolan, Simon D. Elliott, " Competing Mechanisms in Atomic Layer Deposition of Er2O3versus La2O3from Cyclopentadienyl Precursors", Chemistry of Materials, 22, 2010 , 117--129, Source
Michael Nolan, " Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces", Chem. Phys. Lett., 499, 2010 , 126--130, Source
Michael Nolan, " Formation of Ce3+ at the cerium dioxide (110) surface by doping", Chem. Phys. Lett., 492, 2010 , 115--118, Source
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
M. Chernyakova, D. Malyshev, F. A. Aharonian, R. M. Crocker, D. I. Jones, " THE HIGH-ENERGY", The Astrophysical Journal, 726, 2010 , 60, Source
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
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
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
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
Konstantinos Drakakis, Francesco Iorio, Scott Rickard, " The enumeration of Costas arrays of order 28", 2010 IEEE Information Theory Workshop, book, 2010 , , Source
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
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
Karthika Raghavan, Heather J. Ruskin, Dimitri Perrin, Francois Goasmat, John Burns, " Computational Micromodel for Epigenetic Mechanisms", PLoS ONE, 5, 2010 , e14031, Source
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
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
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", Phys. Rev. B, 81, 2010 , , Source
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
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
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
Irene Yeriskin, Michael Nolan, " Doping of ceria surfaces with lanthanum: a DFT +U", Journal of Physics: Condensed Matter, 22, 2010 , 135004, Source
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
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
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
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
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
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
G. C. Murphy, J. Ferreira, C. Zanni, " Large scale magnetic fields in viscous resistive accretion disks", Astronomy and Astrophysics, 512, 2010 , A82, Source
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
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
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
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
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
F. Murphy-Armando, G. Fagas, J. C. Greer, " Deformation Potentials and Electron-Phonon Coupling in Silicon Nanowires", Nano Letters, 10, 2010 , 869--873, Source
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
D. Malyshev, S. Gabici, L. O'C. Drury, F. A. Aharonian, " A simple model for electron plasma heating in supernova remnants", Astronomy and Astrophysics, 521, 2010 , A14, Source
Dimitri Perrin, Heather J. Ruskin, Tohru Niwa, " Cell type-dependent", Journal of Theoretical Biology, 264, 2010 , 570--577, Source
Dimitri Perrin, Heather J Ruskin, Martin Crane, " Model refinement through high-performance computing: an agent-based HIV example", Immunome Research, 6, 2010 , S3, Source
David O. Scanlon, Kate G. Godinho, Benjamin J. Morgan, Graeme W. Watson, " Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights", J. Chem. Phys., 132, 2010 , 024707, Source
David O. Scanlon, Graeme W. Watson, " Stability", Applied Physics Letters, 97, 2010 , 131904, Source
Daniel Fritsch, Claude Ederer, " Epitaxial strain effects in the spinel ferritesCoFe2O4andNiFe2O4from first principles", Phys. Rev. B, 82, 2010 , , Source
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
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
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
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", Phys. Chem. Chem. Phys., 12, 2010 , 7221, Source
Charles H. Patterson, " Exciton: a code for excitations in materials", Molecular Physics, 108, 2010 , 3181--3188, Source
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", Phys. Rev. B, 82, 2010 , , Source
Benjamin J. Morgan, Graeme W. Watson, " Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations", J. Phys. Chem. C, 114, 2010 , 2321--2328, Source
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
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
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
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
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
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
A. Droghetti, C. D. Pemmaraju, S. Sanvito, " Polaronic distortion and vacancy-induced magnetism in MgO", Phys. Rev. B, 81, 2010 , , Source