Publications

Tips on using this search form

All search terms are case-insensitive
If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
To reset the search form, click here

Currently displaying 21 - 40 of 83 publications

Trade-off between redox potential and strength of electrochemical CO2 capture in quinones

AT Bui, NA Hartley, AJW Thom, AC Forse

(2022)

(doi: 10.26434/chemrxiv-2022-8zt6r-v3)

Reducing unitary coupled cluster circuit depth by classical stochastic amplitude prescreening

MA Filip, N Fitzpatrick, D Muñoz Ramo, AJW Thom

– Physical Review Research

(2022)

023243

(doi: 10.1103/PhysRevResearch.4.023243)

Making the most of data: Quantum Monte Carlo Post-Analysis Revisited

T Ichibha, VA Neufeld, K Hongo, R Maezono, AJW Thom

– Phys Rev E

(2022)

105,

045313

(doi: 10.1103/physreve.105.045313)

Trade-off between redox potential and strength of electrochemical CO2 capture in quinones

AT Bui, NA Hartley, AJW Thom, AC Forse

(2022)

(doi: 10.26434/chemrxiv-2022-8zt6r-v2)

Trade-off between redox potential and strength of electrochemical CO2 capture in quinones

AT Bui, NA Hartley, AJW Thom, AC Forse

(2022)

(doi: 10.26434/chemrxiv-2022-8zt6r)

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

(doi: 10.1246/bcsj.20210429)

Localized Spin Rotations: A Size-Consistent Approach to Nonorthogonal Configuration Interaction

N Lee, AJW Thom

– J Chem Theory Comput

(2022)

18,

710

(doi: 10.1021/acs.jctc.1c00862)

Code supporting "Localised Spin Rotation: A Size-Consistent Approach to Non-Orthogonal Configuration Interaction"

A Thom

(2021)

(doi: 10.17863/CAM.78814)

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

(doi: 10.1063/5.0055522)

On Symmetry and the Reality of Holomorphic Hartree--Fock Wavefunctions

BC Huynh, AJW Thom

(2020)

(link to publication)

A stochastic approach to unitary coupled cluster.

M-A Filip, AJW Thom

– J Chem Phys