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  • Currently displaying 81 - 93 of 93 publications
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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, AW Lange, A Behn, J Deng, X Feng, D Ghosh, M Goldey, PR Horn, LD Jacobson, I Kaliman, RZ Khaliullin, T Kuś, A Landau, J Liu, EI Proynov, YM Rhee, RM Richard, MA Rohrdanz, RP Steele, EJ Sundstrom, HL Woodcock, PM Zimmerman, D Zuev, B Albrecht, E Alguire, B Austin, GJO Beran, YA Bernard, E Berquist, K Brandhorst, KB Bravaya, ST Brown, D Casanova, C-M Chang, Y Chen, SH Chien, KD Closser, DL Crittenden, M Diedenhofen, RA DiStasio, H Do, AD Dutoi, RG Edgar, S Fatehi, L Fusti-Molnar, A Ghysels, A Golubeva-Zadorozhnaya, J Gomes, MWD Hanson-Heine, PHP Harbach, AW Hauser, EG Hohenstein, ZC Holden, T-C Jagau, H Ji, B Kaduk, K Khistyaev, J Kim, J Kim, RA King, P Klunzinger, D Kosenkov, T Kowalczyk, CM Krauter, KU Lao, AD Laurent, KV Lawler, SV Levchenko, CY Lin, F Liu, E Livshits, RC Lochan, A Luenser, P Manohar, SF Manzer, S-P Mao, N Mardirossian, AV Marenich, SA Maurer, NJ Mayhall, E Neuscamman, CM Oana, R Olivares-Amaya, DP O’Neill, JA Parkhill, TM Perrine, R Peverati, A Prociuk, DR Rehn, E Rosta, NJ Russ, SM Sharada, S Sharma, DW Small, A Sodt, T Stein, D Stück, Y-C Su, AJW Thom, T Tsuchimochi, V Vanovschi, L Vogt, O Vydrov, T Wang, MA Watson, J Wenzel, A White, CF Williams, J Yang, S Yeganeh, SR Yost, Z-Q You, IY Zhang, X Zhang, Y Zhao, BR Brooks, GKL Chan, DM Chipman, CJ Cramer, WA Goddard, MS Gordon, WJ Hehre, A Klamt, HF Schaefer, MW Schmidt, CD Sherrill, DG Truhlar, A Warshel, X Xu, A Aspuru-Guzik, R Baer, AT Bell, NA Besley, J-D Chai, A Dreuw, BD Dunietz, TR Furlani, SR Gwaltney, C-P Hsu, Y Jung, J Kong, DS Lambrecht, W Liang, C Ochsenfeld, VA Rassolov, LV Slipchenko, JE Subotnik, T Van Voorhis, JM Herbert, AI Krylov, PMW Gill, M Head-Gordon
Molecular Physics
(2014)
113
Choosing RASSCF orbital active spaces for multiple electronic states
F Krausbeck, D Mendive-Tapia, AJW Thom, MJ Bearpark
Computational and Theoretical Chemistry
(2014)
1040
Novel H 2 activation by a tris[3,5-bis(trifluoromethyl)phenyl]borane frustrated Lewis pair
TJ Herrington, AJW Thom, AJP White, AE Ashley
Dalton Trans
(2012)
41
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
J Chem Phys
(2011)
135
Stochastic coupled cluster theory
AJW Thom
Phys Rev Lett
(2010)
105
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
(2009)
11
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction
AJW Thom, M Head-Gordon
J Chem Phys
(2009)
131
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
GH Booth, AJW Thom, A Alavi
J Chem Phys
(2009)
131
Locating multiple self-consistent field solutions: an approach inspired by metadynamics.
AJW Thom, M Head-Gordon
Physical review letters
(2008)
101
Electron correlation from path resummations: the double-excitation star.
AJW Thom, GH Booth, A Alavi
Physical Chemistry Chemical Physics
(2008)
10
Stochastic Perturbation Theory: A Low-Scaling Approach to Correlated Electronic Energies
AJW Thom, A Alavi
Physical review letters
(2007)
99
Path resummations and the fermion sign problem
A Alavi, AJW Thom
Lecture Notes in Physics
(2006)
703
A combinatorial approach to the electron correlation problem - art. no. 204106
AJW Thom, A Alavi
J Chem Phys
(2005)
123