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  • Currently displaying 21 - 40 of 90 publications
Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
LC Tazi, AJW Thom
(2023)
Non-unitary Trotter circuits for imaginary time evolution
C Leadbeater, N Fitzpatrick, DM Ramo, AJW Thom
(2023)
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theory
D Graf, AJW Thom
(2023)
A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
M-A Filip, AJW Thom
(2023)
Studies on the Transcorrelated Method
N Lee, AJW Thom
(2023)
The density and pressure of helium nano-bubbles encapsulated in silicon
NC Pyper, AJW Thom, CT Whelan
(2022)
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
– Journal of Chemical Theory and Computation
(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
– 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