The Thom Group

Publications

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  • Currently displaying 21 - 40 of 93 publications
Author(s)
Publication title
Journal Name
Publication year
The density and pressure of helium nano-bubbles encapsulated in silicon
NC Pyper, AJW Thom, CT Whelan
Proceedings of the Royal Society A
(2023)
479
(doi: 10.1098/rspa.2023.0081)
Corrected Density Functional Theory and the Random Phase Approximation: Improved Accuracy at Little Extra Cost
D Graf, AJW Thom
(2023)
Exploring the parameter space of an endohedral atom in a cylindrical cavity
K Panchagnula, AJW Thom
(2023)
Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
LC Tazi, AJW Thom
(2023)
A hybrid stochastic configuration interaction–coupled cluster approach for multireference systems
M-A Filip, AJW Thom
J Chem Phys
(2023)
158
(doi: 10.1063/5.0145767)
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
The journal of physical chemistry. C, Nanomaterials and interfaces
(2022)
126
(doi: 10.1021/acs.jpcc.2c03752)
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
M-A Filip, N Fitzpatrick, DM Ramo, AJW Thom
Physical Review Research
(2022)
4
(doi: 10.1103/PhysRevResearch.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
(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
(doi: 10.1246/bcsj.20210429)
Localized Spin Rotations: A Size-Consistent Approach to Nonorthogonal Configuration Interaction.
N Lee, AJW Thom
Journal of chemical theory and computation
(2022)
18
(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
(doi: 10.1063/5.0055522)

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