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  • Currently displaying 21 - 40 of 84 publications
Trade-Off between Redox Potential and the Strength of Electrochemical CO2 Capture in Quinones.
AT Bui, NA Hartley, AJW Thom, AC Forse
– Journal of Physical Chemistry C
(2022)
126,
14163
Trade-off between redox potential and strength of electrochemical CO2 capture in quinones
AT Bui, NA Hartley, AJW Thom, AC Forse
(2022)
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 postanalysis revisited
T Ichibha, VA Neufeld, K Hongo, R Maezono, AJW Thom
– Physical review. E
(2022)
105,
045313
Trade-off between redox potential and strength of electrochemical CO2 capture in quinones
AT Bui, NA Hartley, AJW Thom, AC Forse
(2022)
Trade-off between redox potential and strength of electrochemical CO2 capture in quinones
AT Bui, NA Hartley, AJW Thom, AC Forse
(2022)
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
– 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
– The Journal of Chemical Physics
(2020)
153,
214106
Towards a Holomorphic Density Functional Theory.
RA Zarotiadis, HGA Burton, AJW Thom
– J Chem Theory Comput
(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
– J Chem Theory Comput
(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 – A European Journal
(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 Trans
(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