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Minimising biases in full configuration interaction quantum Monte Carlo.
WA Vigor, JS Spencer, MJ Bearpark, AJ Thom – The Journal of chemical physics (2015) 142, 104101
(DOI: 10.1063/1.4913644)
Holomorphic Hartree–Fock Theory and Configuration Interaction
HG Hiscock, AJW Thom – Journal of Chemical Theory and Computation (2014) 10, 4795
(DOI: 10.1021/ct5007696)
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 Kus̈, 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 Oneill, 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 (2015) 113, 184
(DOI: 10.1080/00268976.2014.952696)
Choosing RASSCF orbital active spaces for multiple electronic states
F Krausbeck, D Mendive-Tapia, AJW Thom, MJ Bearpark – Computational and Theoretical Chemistry (2014) 1040-1041, 14
(DOI: 10.1016/j.comptc.2014.03.030)
Novel H2 activation by a tris[3,5-bis(trifluoromethyl)phenyl]borane frustrated Lewis pair
TJ Herrington, AJ Thom, AJ White, AE Ashley – Dalton transactions (Cambridge, England : 2003) (2012) 41, 9019
(DOI: 10.1039/c2dt30384a)
Breaking the carbon dimer: the challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods.
GH Booth, D Cleland, AJ Thom, A Alavi – The Journal of chemical physics (2011) 135, 084104
(DOI: 10.1063/1.3624383)
Stochastic Coupled Cluster Theory
AJ Thom – Phys Rev Lett (2010) 105, 263004
(DOI: 10.1103/PhysRevLett.105.263004)
Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction.
AJ Thom, M Head-Gordon – The Journal of chemical physics (2009) 131, 124113
(DOI: 10.1063/1.3236841)
Fermion Monte Carlo without fixed nodes: a game of life, death, and annihilation in Slater determinant space.
GH Booth, AJ Thom, A Alavi – The Journal of chemical physics (2009) 131, 054106
(DOI: 10.1063/1.3193710)
LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst.
AJ Thom, EJ Sundstrom, M Head-Gordon – Physical chemistry chemical physics : PCCP (2009) 11, 11297
(DOI: 10.1039/b915364k)
Locating multiple self-consistent field solutions: an approach inspired by metadynamics.
AJ Thom, M Head-Gordon – Phys Rev Lett (2008) 101, 193001
(DOI: 10.1103/PhysRevLett.101.193001)
Electron correlation from path resummations: the double-excitation star.
AJ Thom, GH Booth, A Alavi – Physical chemistry chemical physics : PCCP (2008) 10, 652
(DOI: 10.1039/b715773h)
Stochastic perturbation theory: a low-scaling approach to correlated electronic energies.
AJ Thom, A Alavi – Phys Rev Lett (2007) 99, 143001
(DOI: 10.1103/PhysRevLett.99.143001)
Path resummations and the Fermion sign problem
A Alavi, AJW Thom – Lecture Notes in Physics (2006) 703, 685
(DOI: 10.1007/3-540-35273-2_19)
A combinatorial approach to the electron correlation problem
AJ Thom, A Alavi – The Journal of chemical physics (2005) 123, 204106
(DOI: 10.1063/1.2114849)