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
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
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
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
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
Stochastic Perturbation Theory: A Low-Scaling Approach to Correlated Electronic Energies
AJW Thom, A Alavi
Physical review letters 99 (14), 143001, 2007
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom
The Journal of chemical physics 144 (4), 044111, 2016
Holomorphic Hartree–Fock theory: an inherently multireference approach
HGA Burton, AJW Thom
Journal of chemical theory and computation 12 (1), 167-173, 2016
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 and Configuration Interaction
HG Hiscock, AJW Thom
Journal of Chemical Theory and Computation 10 (11), 4795-4800, 2014
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
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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