The Thom Group

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  • Currently displaying 1 - 20 of 93 publications
Author(s)
Publication title
Journal Name
Publication year
Impacts of Quinone Structure on Trade-Offs Between Redox Potential and CO2 Binding Strength
JS Taylor, AC Forse, AJW Thom
Chemphyschem : a European journal of chemical physics and physical chemistry
(2026)
27
(doi: 10.1002/cphc.202500472)
Shallow Quantum Scalar Products with Phase Information
L Cadi Tazi, D Muñoz Ramo, AJW Thom
(2024)
(doi: 10.48550/arXiv.2411.19072)
On the characteristics of helium filled nano-pores in amorphous silicon thin films
B Lacroix, A Fernández, NC Pyper, AJW Thom, CT Whelan
Applied Surface Science
(2024)
683
(doi: 10.1016/j.apsusc.2024.161772)
Roadmap on methods and software for electronic structure based simulations in chemistry and materials
V Blum, R Asahi, J Autschbach, C Bannwarth, G Bihlmayer, S Blügel, LA Burns, TD Crawford, W Dawson, WA de Jong, C Draxl, C Filippi, L Genovese, P Giannozzi, N Govind, S Hammes-Schiffer, JR Hammond, B Hourahine, A Jain, Y Kanai, PRC Kent, AH Larsen, S Lehtola, X Li, R Lindh, S Maeda, N Makri, J Moussa, T Nakajima, JA Nash, MJT Oliveira, PD Patel, G Pizzi, G Pourtois, BP Pritchard, E Rabani, M Reiher, L Reining, X Ren, M Rossi, HB Schlegel, N Seriani, LV Slipchenko, A Thom, EF Valeev, B Van Troeye, L Visscher, V Vlček, H-J Werner, DB Williams-Young, TL Windus
Electronic Structure
(2024)
6
(doi: 10.1088/2516-1075/ad48ec)
Novel perturbative and variational methods for stronger correlations: general discussion
V Abraham, K Atalar, KO Berard, GH Booth, HGA Burton, GK-L Chan, FA Evangelista, M-A Filip, E Giner, A Gunasekera, PJ Knowles, M-B Lepetit, K Liao, P-F Loos, E Magnusson, NJ Mayhall, C Mejuto-Zaera, F Neese, VA Neufeld, P Ntola, F Plasser, V Ravindran, C Schilling, G Scuseria, J Shee, BX Shi, DP Tew, AJW Thom, Z Wang, D Zgid
Faraday Discuss
(2024)
254
(doi: 10.1039/d4fd90041c)
Stochastic and low-scaling techniques: general discussion
A Alavi, M Allen, K Atalar, TC Berkelbach, GH Booth, HGA Burton, GK-L Chan, L Craciunescu, D Danilov, W Dobrautz, FA Evangelista, M-A Filip, E Giner, G Greene-Diniz, A Grüneis, Y Guo, G Harsha, B Ibrahim, V Kapil, D Kats, PJ Knowles, M-B Lepetit, K Liao, G Li Manni, P-F Loos, E Magnusson, A Marie, C Mejuto-Zaera, F Neese, A Nejad, VA Neufeld, K Pernal, F Plasser, AW Prentice, V Ravindran, U Rehman, M Reiher, C Schilling, G Scuseria, J Shee, BX Shi, K Szenes, DP Tew, AJW Thom, Z Wang, D Zgid, A Zhu, MA Zwijnenburg
Faraday Discuss
(2024)
254
(doi: 10.1039/d4fd90042a)
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
Z Zhao, M-A Filip, AJW Thom
Faraday Discussions
(2024)
254
(doi: 10.1039/d4fd00035h)
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C70.
K Panchagnula, D Graf, ER Johnson, AJW Thom
The Journal of chemical physics
(2024)
161
(doi: 10.1063/5.0223298)
Non-unitary Trotter circuits for imaginary time evolution
C Leadbeater, N Fitzpatrick, DM Ramo, AJW Thom
Quantum Science and Technology
(2024)
9
(doi: 10.1088/2058-9565/ad53fb)
On the characteristics of helium filled nano-pores in amorphous silicon thin films
B Lacroix, A Fernández, NC Pyper, AJW Thom, CT Whelan
(2024)
Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: translational eigenstates of Ne@C$_{70}$
K Panchagnula, D Graf, ER Johnson, AJW Thom
(2024)
Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States.
L Cadi Tazi, AJW Thom
J Chem Theory Comput
(2024)
20
(doi: 10.1021/acs.jctc.3c01378)
Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression
K Panchagnula, D Graf, FEA Albertani, AJW Thom
The Journal of Chemical Physics
(2024)
160
(doi: 10.1063/5.0197903)
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
Z Zhao, M-A Filip, AJW Thom
(2024)
Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
K Panchagnula, D Graf, FEA Albertani, AJW Thom
(2024)
Optimised Baranyai partitioning of the second quantised Hamiltonian
B Csakany, AJW Thom
(2023)
Corrected density functional theory and the random phase approximation: Improved accuracy at little extra cost.
D Graf, AJW Thom
The Journal of chemical physics
(2023)
159
(doi: 10.1063/5.0168569)
Exploring the parameter space of an endohedral atom in a cylindrical cavity
K Panchagnula, AJW Thom
The Journal of Chemical Physics
(2023)
159
(doi: 10.1063/5.0170010)
Studies on the Transcorrelated Method.
N Lee, AJW Thom
J Chem Theory Comput
(2023)
19
(doi: 10.1021/acs.jctc.3c00046)
Simple and Efficient Route toward Improved Energetics within the Framework of Density-Corrected Density Functional Theory
D Graf, AJW Thom
Journal of Chemical Theory and Computation
(2023)
19
(doi: 10.1021/acs.jctc.3c00441)

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Yusuf Hamied Department of Chemistry
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