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  • Currently displaying 1 - 20 of 60 publications
Trade-Off between Redox Potential and the Strength of Electrochemical CO2 Capture in Quinones
AT Bui, NA Hartley, AJW Thom, AC Forse
– The Journal of Physical Chemistry C
(2022)
126,
14163
Reducing unitary coupled cluster circuit depth by classical stochastic amplitude prescreening
MA Filip, N Fitzpatrick, D Muñoz Ramo, AJW Thom
– Physical Review Research
(2022)
4,
023243
Making the most of data: Quantum Monte Carlo Post-Analysis Revisited
T Ichibha, VA Neufeld, K Hongo, R Maezono, AJW Thom
– Physical Review E: Statistical, Nonlinear, and Soft Matter Physics
(2022)
105,
045313
Insight into the Gd–Pt Bond: Slow Magnetic Relaxation of a Heterometallic Gd–Pt Complex
T Yoshida, A Shabana, H Zhang, DC Izuogu, T Sato, K Fuku, H Abe, Y Horii, G Cosquer, N Hoshino, T Akutagawa, AJW Thom, S Takaishi, M Yamashita
– Bulletin of the Chemical Society of Japan
(2022)
95,
513
Localized Spin Rotations: A Size-Consistent Approach to Nonorthogonal Configuration Interaction
N Lee, AJW Thom
– J Chem Theory Comput
(2022)
18,
710
Code supporting "Localised Spin Rotation: A Size-Consistent Approach to Non-Orthogonal Configuration Interaction"
A Thom
(2021)
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, P Pokhilko, AF White, MP Coons, AL Dempwolff, Z Gan, D Hait, PR Horn, LD Jacobson, I Kaliman, J Kussmann, AW Lange, KU Lao, DS Levine, J Liu, SC McKenzie, AF Morrison, KD Nanda, F Plasser, DR Rehn, ML Vidal, Z-Q You, Y Zhu, B Alam, BJ Albrecht, A Aldossary, E Alguire, JH Andersen, V Athavale, D Barton, K Begam, A Behn, N Bellonzi, YA Bernard, EJ Berquist, HGA Burton, A Carreras, K Carter-Fenk, R Chakraborty, AD Chien, KD Closser, V Cofer-Shabica, S Dasgupta, M de Wergifosse, J Deng, M Diedenhofen, H Do, S Ehlert, P-T Fang, S Fatehi, Q Feng, T Friedhoff, J Gayvert, Q Ge, G Gidofalvi, M Goldey, J Gomes, CE González-Espinoza, S Gulania, AO Gunina, MWD Hanson-Heine, PHP Harbach, A Hauser, MF Herbst, M Hernández Vera, M Hodecker, ZC Holden, S Houck, X Huang, K Hui, BC Huynh, M Ivanov, Á Jász, H Ji, H Jiang, B Kaduk, S Kähler, K Khistyaev, J Kim, G Kis, P Klunzinger, Z Koczor-Benda, JH Koh, D Kosenkov, L Koulias, T Kowalczyk, CM Krauter, K Kue, A Kunitsa, T Kus, I Ladjánszki, A Landau, KV Lawler, D Lefrancois, S Lehtola, RR Li, Y-P Li, J Liang, M Liebenthal, H-H Lin, Y-S Lin, F Liu, K-Y Liu, M Loipersberger, A Luenser, A Manjanath, P Manohar, E Mansoor, SF Manzer, S-P Mao, AV Marenich, T Markovich, S Mason, SA Maurer, PF McLaughlin, MFSJ Menger, J-M Mewes, SA Mewes, P Morgante, JW Mullinax, KJ Oosterbaan, G Paran, AC Paul, SK Paul, F Pavošević, Z Pei, S Prager, EI Proynov, Á Rák, E Ramos-Cordoba, B Rana, AE Rask, A Rettig, RM Richard, F Rob, E Rossomme, T Scheele, M Scheurer, M Schneider, N Sergueev, SM Sharada, W Skomorowski, DW Small, CJ Stein, Y-C Su, EJ Sundstrom, Z Tao, J Thirman, GJ Tornai, T Tsuchimochi, NM Tubman, SP Veccham, O Vydrov, J Wenzel, J Witte, A Yamada, K Yao, S Yeganeh, SR Yost, A Zech, IY Zhang, X Zhang, Y Zhang, D Zuev, A Aspuru-Guzik, AT Bell, NA Besley, KB Bravaya, BR Brooks, D Casanova, J-D Chai, S Coriani, CJ Cramer, G Cserey, AE DePrince, RA DiStasio, A Dreuw, BD Dunietz, TR Furlani, WA Goddard, S Hammes-Schiffer, T Head-Gordon, WJ Hehre, C-P Hsu, T-C Jagau, Y Jung, A Klamt, J Kong, DS Lambrecht, W Liang, NJ Mayhall, CW McCurdy, JB Neaton, C Ochsenfeld, JA Parkhill, R Peverati, VA Rassolov, Y Shao, LV Slipchenko, T Stauch, RP Steele, JE Subotnik, AJW Thom, A Tkatchenko, DG Truhlar, T Van Voorhis, TA Wesolowski, KB Whaley, HL Woodcock, PM Zimmerman, S Faraji, PMW Gill, M Head-Gordon, JM Herbert, AI Krylov
– The Journal of chemical physics
(2021)
155,
084801
On Symmetry and the Reality of Holomorphic Hartree--Fock Wavefunctions
BC Huynh, AJW Thom
(2020)
A stochastic approach to unitary coupled cluster.
M-A Filip, AJW Thom
– Journal of Chemical Physics
(2020)
153,
214106
Towards a Holomorphic Density Functional Theory.
RA Zarotiadis, HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
7400
Theory and implementation of a novel stochastic approach to coupled cluster
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The Journal of chemical physics
(2020)
153,
144117
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
5586
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
HGA Burton, AJW Thom
(2020)
Periodicity of Single-Molecule Magnet Behaviour of Heterotetranuclear Lanthanide Complexes across the Lanthanide Series: A Compendium
DC Izuogu, T Yoshida, G Cosquer, JN Asegbeloyin, H Zhang, AJW Thom, M Yamashita
– Chemistry (Weinheim an der Bergstrasse, Germany)
(2020)
26,
6036
Ionic-caged heterometallic bismuth–platinum complex exhibiting electrocatalytic CO2 reduction
T Yoshida, HM Ahsan, H-T Zhang, DC Izuogu, H Abe, H Ohtsu, T Yamaguchi, BK Breedlove, AJW Thom, M Yamashita
– Dalton Transactions
(2020)
49,
2652
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods
VA Neufeld, AJW Thom
– J Chem Theory Comput
(2020)
16,
1503
An Organic-Inorganic Hybrid Exhibiting Electrical Conduction and Single-Ion Magnetism.
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z-Y Li, M Yamashita
– Angewandte Chemie International Edition
(2020)
59,
2399
An Organic–Inorganic Hybrid Exhibiting Electrical Conduction and Single‐Ion Magnetism
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z Li, M Yamashita
– Angewandte Chemie
(2020)
132,
2420
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes
BC Huynh, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
904
New approaches to study excited states in density functional theory: general discussion.
JG Brandenburg, K Burke, E Fromager, M Gatti, S Giarrusso, NI Gidopoulos, P Gori-Giorgi, D Gowland, T Helgaker, MJP Hodgson, L Lacombe, G Levi, P-F Loos, NT Maitra, E Maurina Morais, N Mehta, F Monti, MR Mulay, K Pernal, L Reining, P Romaniello, MR Ryder, A Savin, D Sirbu, AM Teale, AJW Thom, DG Truhlar, J Wetherell, W Yang
– Faraday Discussions
(2020)
224,
483