Alex Thom
Alex Thom
University Lecturer in Theoretical Chemistry, University of Cambridge
Verified email at - Homepage
Cited by
Cited by
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
GH Booth, AJW Thom, A Alavi
The Journal of chemical physics 131 (5), 054106, 2009
Breaking the carbon dimer: the challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods
GH Booth, D Cleland, AJW Thom, A Alavi
The Journal of chemical physics 135 (8), 084104, 2011
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of Chemical Physics 155 (8), 084801, 2021
LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst
AJW Thom, EJ Sundstrom, M Head-Gordon
Physical Chemistry Chemical Physics 11 (47), 11297-11304, 2009
Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
AJW Thom, M Head-Gordon
The Journal of chemical physics 131 (12), 124113, 2009
Stochastic Coupled Cluster Theory
AJW Thom
Physical review letters 105 (26), 263004, 2010
Locating Multiple Self-Consistent Field Solutions: An Approach Inspired by Metadynamics
AJW Thom, M Head-Gordon
Physical review letters 101 (19), 193001, 2008
Novel H2 Activation by a Tris [3, 5-bis (trifluoromethyl) phenyl] borane Frustrated Lewis Pair
TJ Herrington, AJW Thom, AJP White, AE Ashley
Dalton Transactions, 2012
Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas
JS Spencer, AJW Thom
The Journal of chemical physics 144 (8), 084108, 2016
Stochastic Perturbation Theory: A Low-Scaling Approach to Correlated Electronic Energies
AJW Thom, A Alavi
Physical review letters 99 (14), 143001, 2007
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
JS Spencer, NS Blunt, S Choi, J Etrych, MA Filip, WMC Foulkes, ...
Journal of chemical theory and computation 15 (3), 1728-1742, 2019
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom
The Journal of chemical physics 144 (4), 044111, 2016
Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project
JS Spencer, NS Blunt, WA Vigor, FD Malone, WMC Foulkes, JJ Shepherd, ...
Journal of Open Research Software 3 (1), 2015
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
CJC Scott, AJW Thom
The Journal of Chemical Physics 147 (12), 124105, 2017
A study of the dense uniform electron gas with high orders of coupled cluster
VA Neufeld, AJW Thom
The Journal of Chemical Physics 147 (19), 194105, 2017
Holomorphic Hartree–Fock theory: an inherently multireference approach
HGA Burton, AJW Thom
Journal of chemical theory and computation 12 (1), 167-173, 2016
Holomorphic Hartree–Fock Theory and Configuration Interaction
HG Hiscock, AJW Thom
Journal of Chemical Theory and Computation 10 (11), 4795-4800, 2014
Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights
VA Neufeld, AJW Thom
Journal of Chemical Theory and Computation 15 (1), 127-140, 2018
Choosing RASSCF orbital active spaces for multiple electronic states
F Krausbeck, D Mendive-Tapia, AJW Thom, MJ Bearpark
Computational and Theoretical Chemistry 1040, 14-19, 2014
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