A. Horsfield

发表

Systematic development of ab initio tight-binding models for hexagonal metals

J. Smutná, R. Fogarty, M. Wenman, 2020 .

Gated electron transport in rhodopsin and its relevance to GPCR activation

A. Horsfield, A. Gehrckens, E. Skoulakis, 2019, bioRxiv.

Nonlocal effects in the nanofocusing performance of plasmonic tips.

Aeneas Wiener, John B Pendry, Stefan A Maier, 2012, Nano letters.

Magnetic Tight-Binding Simulations of Defects in Iron

D. Nguyen-Manh, A. Horsfield, P. Soin, 2011 .

Nonlocal propagation and tunnelling of surface plasmons in metallic hourglass waveguides.

J. Pendry, S. Maier, A. Fernández-Domínguez, 2013, Optics express.

Analog of Rabi oscillations in resonant electron-ion systems.

A. Fisher, L. Stella, A. Horsfield, 2011, The Journal of chemical physics.

Why TiC(111) is observed to be Ti terminated

M. Finnis, A. Horsfield, A. Sutton, 1996 .

Robust nonadiabatic molecular dynamics for metals and insulators.

A. Fisher, L. Stella, M. Meister, 2007, The Journal of chemical physics.

Adiabatic perturbation theory of electronic stopping in insulators

W. Foulkes, A. Horsfield, A. Correa, 2016 .

A. Stoneham, A. Fisher, L. Stella, 2008 .

A simplified density functional theory study of triboelectronic lubricant degradation

A. Horsfield, C. Harkins, 1997 .

Ab initio tight binding

A. Bratkovsky, A. Horsfield, 2000 .

Implicit and explicit host effects on excitons in pentacene derivatives.

P. Haynes, N. Hine, R. Fogarty, 2018, The Journal of chemical physics.

Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.

E. Draeger, W. Foulkes, A. Horsfield, 2015, Physical review letters.

The influence of surface Fe on the corrosion of Mg

A. Horsfield, C. Cucinotta, Mengxuan Li, 2022, Journal of Physics and Chemistry of Solids.

Classical and quantum calculations of the temperature dependence of the free energy of argon

Peter D. Lee, A. Horsfield, Wenwu Xu, 2018 .

Diversification of MgO//Mg interfacial crystal orientations during oxidation: A density functional theory study

Peter D. Lee, A. Horsfield, Wenwu Xu, 2016 .

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

A. Fisher, L. Stella, A. Horsfield, 2011, The Journal of chemical physics.

Why Ni is absent from the surface of La2NiO4+δ?

Ji Wu, A. Horsfield, J. Kilner, 2015 .

Could humans recognize odor by phonon assisted tunneling?

Jennifer C. Brookes, A. Stoneham, A. Horsfield, 2006, Physical review letters.

Electron spin changes during general anesthesia in Drosophila

A. Horsfield, E. Skoulakis, L. Turin, 2014, Proceedings of the National Academy of Sciences.

In situ quantification of the nucleation and growth of Fe-rich intermetallics during Al alloy solidification

A. Phillion, Peter D. Lee, A. Horsfield, 2014 .

Molecular recognition in olfaction

Luca Turin, Andrew P. Horsfield, Albrecht Haase, 2017 .

The Swipe Card Model of Odorant Recognition

Andrew P. Horsfield, Jennifer C. Brookes, A. Marshall Stoneham, 2012, Sensors.

Odour character differences for enantiomers correlate with molecular flexibility

Jennifer C. Brookes, A. Horsfield, A. M. Stoneham, 2009, Journal of The Royal Society Interface.

The bonding of H in Zr under strain

P. Burr, J. Smutná, M. Wenman, 2022, Journal of Nuclear Materials.

Molecular Design of a Room-Temperature Maser

P. Haynes, A. Horsfield, J. Breeze, 2016 .

Bond-order potentials: Can they bridge the electronic-atomistic length-scale gap?

D. Pettifor, M. Fearn, A. Bratkovsky, 1996 .

Which wets TiB2 inoculant particles: Al or Al3Ti?

Peter D. Lee, A. Horsfield, Wenwu Xu, 2016 .

Which wets TiB2 inoculant particles: Al or Al3Ti?

Peter D. Lee, A. Horsfield, Wenwu Xu, 2016 .

Resonant charging and stopping power of slow channelling atoms in a crystalline metal

W. Foulkes, A. Horsfield, A. Sutton, 2012 .

The treatment of electronic excitations in atomistic models of radiation damage in metals

W. Foulkes, M. Finnis, A. Horsfield, 2010 .

Non-conservative forces in bulk systems

T. N. Todorov, A. Horsfield, D. Dundas, 2017 .

Environmental dependence of bonding: A challenge for modelling of intermetallics and fusion materials

V. Vítek, D. Nguyen-Manh, A. Horsfield, 2007 .

Density-functional study of adsorption of Co on Si(100)

S. Kenny, A. Horsfield, H. Fujitani, 2001 .

Density functional study of the initial stage of the anneal of a thin Co film on Si

A. Horsfield, H. Fujitani, 2001 .

Rectification and negative differential resistance via orbital level pinning

A. Horsfield, M. Shaffer, A. Thong, 2018, Scientific Reports.

An Open-Boundary, Time-Dependent Technique for Calculating Currents in Nanowires

D. Bowler, A. Horsfield, 2004 .

Molecular conduction: do time-dependent simulations tell you more than the Landauer approach?

D. Bowler, T. N. Todorov, S. Sanvito, 2006, The Journal of chemical physics.

Hyperfine structure of Sc@C82 from ESR and DFT

S. M. Lee, Gavin W. Morley, D. Pettifor, 2005, 0809.2029.

Transferable atomic-type orbital basis sets for solids

Hideaki Fujitani, Andrew P. Horsfield, Steven D. Kenny, 2000 .

In Situ Synchrotron Radiography of Ultrasound Cavitation in a Molten Al-10Cu Alloy

D. Eskin, R. Mathiesen, A. Horsfield, 2015 .

Self-interstitial atom defects in bcc transition metals: Group-specific trends

Andrew P. Horsfield, Duc Nguyen-Manh, Sergei L. Dudarev, 2006 .

Systematic group-specific trends for point defects in bcc transition metals: An ab initio study

Andrew P. Horsfield, Duc Nguyen-Manh, Sergei L. Dudarev, 2007 .

The Fermi surface and pseudopotentials of aluminium

N. Ashcroft, A. Horsfield, 1993 .

Inelastic quantum transport in nanostructures: The self-consistent Born approximation and correlated electron-ion dynamics

T. Frederiksen, A. Horsfield, D. Dundas, 2008, 0802.4174.

Solidification orientation relationships between Al3Ti and TiB2

C. Gourlay, A. Horsfield, D. King, 2020 .

Hydrogen diffusion on Si(001) studied with the local density approximation and tight binding

David R. Bowler, Andrew P. Horsfield, C. M. Goringe, 1998 .

Plato: A localised orbital based density functional theory code

Andrew P. Horsfield, S. D. Kenny, S. Kenny, 2009, Comput. Phys. Commun..

Density functional calculations of surface free energies.

M. Gillan, A. Horsfield, H. Fox, 2006, The Journal of chemical physics.

Modelling non-adiabatic processes using correlated electron-ion dynamics

Andrew P. Horsfield, Andrew J. Fisher, Adrian P. Sutton, 2010 .

David R. Bowler, Andrew P. Horsfield, Andrew J. Fisher, 2005 .

Beyond Ehrenfest: correlated non-adiabatic molecular dynamics

A. Fisher, D. Bowler, A. Horsfield, 2004 .

Contrasting spin-polarization regimes in Co nanowires studied by density functional theory

Andrew P. Horsfield, A. Horsfield, Ben Hope, 2008 .

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains.

A. Fisher, L. Stella, A. Horsfield, 2011, The Journal of chemical physics.

Efficient local-orbitals based method for ultrafast dynamics.

A. Horsfield, M. Boleininger, Max Boleininger, 2017, The Journal of chemical physics.

Gaussian polarizable-ion tight binding.

A. Horsfield, M. Boleininger, A. Guilbert, 2016, The Journal of chemical physics.

The microscopic Einstein-de Haas effect.

W. Foulkes, S. Dudarev, A. Horsfield, 2019, The Journal of chemical physics.

Efficient simulations with electronic open boundaries

A. Horsfield, R. D’Agosta, A. Thong, 2016, 1608.02789.

Dynamical simulation of inelastic quantum transport

D. Bowler, A. Horsfield, C. Sánchez, 2007 .

LETTER TO THE EDITOR: Open-boundary Ehrenfest molecular dynamics: towards a model of current induced heating in nanowires

A. Fisher, D. Bowler, A. Horsfield, 2004 .

Electron-energy loss study of nonlocal effects in connected plasmonic nanoprisms.

Michel Bosman, Aeneas Wiener, John B Pendry, 2013, ACS nano.

Heterogeneous nucleation of solid Al from the melt by Al 3 Ti : Molecular dynamics simulations

A. Horsfield, P. Brommer, Junsheng Wang, 2010 .

HOMO-LUMO coupling: the fourth rule for highly effective molecular rectifiers.

A. Horsfield, M. Shaffer, A. Thong, 2017, Nanoscale.

Ordered silicon-tin structures on a silicon (111) substrate

N. Ashcroft, A. Horsfield, 1992 .

Quantum–classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals

W. Foulkes, A. Horsfield, A. Sutton, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

A comparison of linear scaling tight-binding methods

D. Pettifor, D. Bowler, A. Horsfield, 1997 .

A Comparison of Linear Scaling Tight Binding Methods

David R. Bowler, Andrew P. Horsfield, M. Aoki, 1997 .

Defect modelling: the need for angularly dependent potentials

D. Pettifor, V. Vítek, P. Gumbsch, 1995 .

Efficient AB Initio Tight Binding

Andrew P. Horsfield, S. Kenny, A. Horsfield, 1997 .

Efficient self-consistency for magnetic tight binding

Andrew P. Horsfield, Preetma Soin, D. Nguyen-Manh, 2011, Comput. Phys. Commun..

Quantum mechanical simulations of electronic stopping in metals

W. Foulkes, M. Finnis, A. Horsfield, 2011 .

The transfer of energy between electrons and ions in solids

A. Fisher, D. Bowler, H. Ness, 2006, cond-mat/0603531.

First-principles calculation of Mg/MgO interfacial free energies

A. Horsfield, Wenwu Xu, David Wearing, 2015 .

Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics

A. Fisher, D. Bowler, A. Horsfield, 2004 .

Nonconservative current-induced forces: A physical interpretation

A. Horsfield, A. Paxton, D. Dundas, 2011, Beilstein journal of nanotechnology.

D. Bowler, A. Horsfield, C. Sánchez, 2005, Journal of physics. Condensed matter : an Institute of Physics journal.

A simple approximation to the electron-phonon interaction in population dynamics.

D. Scherlis, A. Horsfield, C. Sánchez, 2020, The Journal of chemical physics.

Multiple-probe electronic open boundaries with bad contacts

A. Horsfield, T. Todorov, 2019, Physical Review B.

Plasmonic sinks for the selective removal of long-lived states.

D. Bradley, S. Maier, P. Stavrinou, 2011, ACS nano.

Tight-Binding Theory and Computational Materials Synthesis

A. Horsfield, P. Godwin, A. Sutton, 1996 .

Methods for calculating the desorption rate of molecules from a surface at non-zero coverage: Water on MgO(0 0 1)

M. Gillan, A. Horsfield, H. Fox, 2009 .

A tight-binding molecular dynamics simulation of the melting and solidification of silicon

P. Clancy, A. Horsfield, 1994 .

Carbon vacancies in titanium carbide

R. Harris, D. Pettifor, A. Bratkovsky, 1997 .

Where does tight binding go from here?

A. Horsfield, 2012 .

Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO(4.25).

T. White, Ji Wu, F. Wei, 2016, Journal of the American Chemical Society.

Accelerating GW calculations through machine learned dielectric matrices

J. Lischner, A. Horsfield, M. G. Zauchner, 2023, 2305.02990.

Beyond two-center tight binding: Models for Mg and Zr

J. Smutná, R. Fogarty, M. Wenman, 2020 .

Hubbard-like Hamiltonians for interacting electrons in s, p, and d orbitals

W. Foulkes, J. Spencer, S. Dudarev, 2015, 1507.04613.

Bond order potentials and other efficient tight binding methods

D. Bowler, A. Horsfield, 1997 .

Global density of states: An nth moment potential

A. Horsfield, 2009 .

Electromigration of vacancies in copper

Andrew P. Horsfield, Adrian P. Sutton, A. Horsfield, 2000 .

Software for Non-Adiabatic Molecular Dynamics

L. Stella, A. Horsfield, D. Dundas, 2009 .

Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics.

D. Scherlis, A. Horsfield, M. C. González Lebrero, 2021, Physical review letters.

How to use a nanowire to measure vibrational frequencies: Device simulator results

P. Warburton, A. Horsfield, Y. Soh, 2010 .

Tight-binding bond order potential a forces for atomistic simulations

D. Pettifor, A. Horsfield, M. Aoki, 1997 .

Electronic state of interstitial Cu in bulk Si : Density functional calculations

D. Bowler, A. Horsfield, F. Ehlers, 2006 .

Revealing Local Field Effects at the Electrical Double Layer with Efficient Open Boundary Simulations under Potential Control

D. Chemistry, I. -. London, A. Horsfield, 2023, 2311.02060.

Modelling non-adiabatic processes using correlated electron-ion dynamics

W. Foulkes, A. Horsfield, Y. Wang, 2010 .

The microscopic Einstein-de Haas effect.

W. Foulkes, S. Dudarev, A. Horsfield, 2019, The Journal of chemical physics.

Analog of Rabi oscillations in resonant electron-ion systems.

A. Fisher, L. Stella, A. Horsfield, 2011, The Journal of chemical physics.

Bond order potentials for covalent systems

A. Horsfield, 1997 .

Bond order potentials for the atomistic simulation of covalent systems

A. Horsfield, 1996 .

Tight-binding parameters for silicon-boron interactions with application to boron-defect pairs in crystalline silicon

P. Clancy, A. Horsfield, P. B. Rasband, 1996 .

Coordinate-Free and Low-Order Scaling Machine Learning Model for Atomic Partial Charge Prediction for Any Size of Molecules

A. Horsfield, Qin Xie, 2024, Journal of Chemical Information and Modeling.

Bond-order potential and cluster recursion for the description of chemical bonds: Efficient real-space methods for tight-binding molecular dynamics.

Aoki, D. Pettifor, A. Bratkovsky, 1996, Physical review. B, Condensed matter.

Heterogeneous nucleation of solid Al from the melt by TiB 2 and Al 3 Ti : An ab initio molecular dynamics study

A. Horsfield, Junsheng Wang, P. Lee, 2010 .

Rectification and negative differential resistance via orbital level pinning

A. Horsfield, M. Shaffer, A. Thong, 2018, Scientific Reports.

Erratum: Hubbard-like Hamiltonians for interacting electrons in s,p , and d orbitals [Phys. Rev. B 93 , 075101 (2016)]

W. Foulkes, J. Spencer, S. Dudarev, 2018, Physical Review B.

Evidence for Free Radical Drug Ligands in class A G-protein Coupled Receptors

A. Horsfield, A. Gehrckens, E. Skoulakis, 2021, bioRxiv.