Theoretical

Alex Thom is a Royal Society Research Fellow in the University of Cambridge, and a Director of Studies in Physical Natural Sciences at Magdalene College. His research interests are in Theoretical and Computational Chemistry, specializing in method and software development.

Current projects involve the calculation of accurate electronic energies using Monte Carlo techniques, the description of excited states of medium-large molecules using new methodology, and investigation of the electronic structure of molecules using localized orbital techniques.

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)