| 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 | 3214 | 2015 |
| 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 | 848 | 2021 |
| 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 | 837 | 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 | 185 | 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 | 177 | 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 | 121 | 2009 |
| Stochastic Coupled Cluster Theory AJW Thom Physical review letters 105 (26), 263004, 2010 | 113 | 2010 |
| Locating Multiple Self-Consistent Field Solutions: An Approach Inspired by Metadynamics AJW Thom, M Head-Gordon Physical review letters 101 (19), 193001, 2008 | 100 | 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 | 90 | 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 | 56 | 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 | 51 | 2019 |
| 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 | 41 | 2017 |
| Linked coupled cluster Monte Carlo RST Franklin, JS Spencer, A Zoccante, AJW Thom The Journal of chemical physics 144 (4), 044111, 2016 | 41 | 2016 |
| Holomorphic Hartree–Fock theory: an inherently multireference approach HGA Burton, AJW Thom Journal of chemical theory and computation 12 (1), 167-173, 2016 | 41 | 2016 |
| Stochastic Perturbation Theory: A Low-Scaling Approach to Correlated Electronic Energies AJW Thom, A Alavi Physical review letters 99 (14), 143001, 2007 | 38 | 2007 |
| Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion CJC Scott, AJW Thom The Journal of Chemical Physics 147 (12), 124105, 2017 | 37 | 2017 |
| 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, 2019 | 34 | 2019 |
| Holomorphic Hartree–Fock Theory and Configuration Interaction HG Hiscock, AJW Thom Journal of Chemical Theory and Computation 10 (11), 4795-4800, 2014 | 33 | 2014 |
| 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 | 33 | 2014 |
| Preconditioning and perturbative estimators in full configuration interaction quantum Monte Carlo NS Blunt, AJW Thom, CJC Scott Journal of chemical theory and computation 15 (6), 3537-3551, 2019 | 31 | 2019 |
ali alaviMax Planck Institute for Solid State Research, Stuttgart, and University of Cambridge在 cam.ac.uk 的电子邮件经过验证
