Publications by authors named "AP Horsfield"

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Coordinate-Free and Low-Order Scaling Machine Learning Model for Atomic Partial Charge Prediction for Any Size of Molecules.
Qin Xie, Andrew P Horsfield

J Chem Inf Model· June 2024

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Revealing Interface Polarization Effects on the Electrical Double Layer with Efficient Open Boundary Simulations under Potential Control.
Margherita Buraschi, Andrew P Horsfield, Clotilde S Cucinotta

J Phys Chem Lett· May 2024

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A computational model for a molecular chemical sensor.
Mengxuan Li, Clotilde S Cucinotta, Andrew P Horsfield

Nanoscale· March 2024

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The Einstein-de Haas effect in an Fecluster.
T Wells, W M C Foulkes, S L Dudarev, A P Horsfield

J Phys Condens Matter· September 2023

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Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study.
Bingxin Li, Chengcheng Xiao, Nicholas M Harrison, Richard M Fogarty, Andrew P Horsfield

Phys Chem Chem Phys· February 2023

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Molecular dynamics study of structure and reactions at the hydroxylated Mg(0001)/bulk water interface.
R M Fogarty, A P Horsfield

J Chem Phys· October 2022

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Structure and interactions at the Mg(0001)/water interface: An ab initio study.
R M Fogarty, B X Li, N M Harrison, A P Horsfield

J Chem Phys· June 2022

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QM/MM optimization with quantum coupling: Host-guest interactions in a pentacene-doped p-terphenyl crystal.
Andrés I Bertoni, Richard M Fogarty, Cristián G Sánchez, Andrew P Horsfield

J Chem Phys· January 2022

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The microscopic Einstein-de Haas effect.
T Wells, A P Horsfield, W M C Foulkes, S L Dudarev

J Chem Phys· June 2019

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Rectification and negative differential resistance via orbital level pinning.
Aaron Zhenghui Thong, Milo S P Shaffer, Andrew P Horsfield

Sci Rep· June 2018

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Implicit and explicit host effects on excitons in pentacene derivatives.
R J Charlton, R M Fogarty, S Bogatko, T J Zuehlsdorff, N D M Hine, A P Horsfield

J Chem Phys· March 2018

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Efficient local-orbitals based method for ultrafast dynamics.
Max Boleininger, Andrew P Horsfield

J Chem Phys· July 2017

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HOMO-LUMO coupling: the fourth rule for highly effective molecular rectifiers.
Aaron Zhenghui Thong, Milo S P Shaffer, Andrew P Horsfield

Nanoscale· June 2017

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Gaussian polarizable-ion tight binding.
Max Boleininger, Anne Ay Guilbert, Andrew P Horsfield

J Chem Phys· October 2016

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Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO(4.25).
Stevin S Pramana, Tom Baikie, Tao An, Matthew G Tucker, Ji Wu, Andrew P Horsfield

J Am Chem Soc· February 2016

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Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.
A Lim, W M C Foulkes, A P Horsfield, D R Mason, A Schleife

Phys Rev Lett· January 2016

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Electron spin changes during general anesthesia in Drosophila.
Luca Turin, Efthimios M C Skoulakis, Andrew P Horsfield

Proc Natl Acad Sci U S A· August 2014

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Nonlocal propagation and tunnelling of surface plasmons in metallic hourglass waveguides.
Aeneas Wiener, Antonio I Fernández-Domínguez, J B Pendry, Andrew P Horsfield, Stefan A Maier

Opt Express· November 2013

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Electron-energy loss study of nonlocal effects in connected plasmonic nanoprisms.
Aeneas Wiener, Huigao Duan, Michel Bosman, Andrew P Horsfield, John B Pendry

ACS Nano· July 2013

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Quantum-classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals.
C P Race, D R Mason, M H F Foo, W M C Foulkes, A P Horsfield

J Phys Condens Matter· March 2013

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The swipe card model of odorant recognition.
Jennifer C Brookes, Andrew P Horsfield, A Marshall Stoneham

Sensors (Basel)· November 2012

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Nonconservative current-induced forces: A physical interpretation.
Tchavdar N Todorov, Daniel Dundas, Anthony T Paxton, Andrew P Horsfield

Beilstein J Nanotechnol· August 2012

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Nonlocal effects in the nanofocusing performance of plasmonic tips.
Aeneas Wiener, Antonio I Fernández-Domínguez, Andrew P Horsfield, John B Pendry, Stefan A Maier

Nano Lett· June 2012

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A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.
R P Miranda, A J Fisher, L Stella, A P Horsfield

J Chem Phys· June 2011

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A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains.
R P Miranda, A J Fisher, L Stella, A P Horsfield

J Chem Phys· June 2011

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