The Thom Group

Publications

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  • Currently displaying 41 - 60 of 91 publications
Author(s)
Publication title
Journal Name
Publication year
Theory and implementation of a novel stochastic approach to coupled cluster.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
Journal of Chemical Physics
(2020)
153
(doi: 10.1063/5.0026513)
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach.
HGA Burton, AJW Thom
Journal of Chemical Theory and Computation
(2020)
16
(doi: 10.1021/acs.jctc.0c00468)
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
HGA Burton, AJW Thom
(2020)
(doi: 10.48550/arxiv.2005.03962)
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
(doi: 10.1002/chem.202000161)
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
(doi: 10.1039/c9dt04817k)
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods.
VA Neufeld, AJW Thom
J Chem Theory Comput
(2020)
16
(doi: 10.1021/acs.jctc.9b01023)
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 ed. in English)
(2020)
59
(doi: 10.1002/anie.201910523)
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 Li, M Yamashita
Angewandte Chemie
(2020)
132
(doi: 10.1002/ange.201910523)
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.
BC Huynh, AJW Thom
Journal of Chemical Theory and Computation
(2020)
16
(doi: 10.1021/acs.jctc.9b00900)
New approaches to study excited states in density functional theory: general discussion
JG Brandenburg, K Burke, E Fromager, M Gatti, S Giarrusso, NI Gidopoulos, P Gori-Giorgi, D Gowland, T Helgaker, MJP Hodgson, L Lacombe, G Levi, P-F Loos, NT Maitra, E Maurina Morais, N Mehta, F Monti, MR Mulay, K Pernal, L Reining, P Romaniello, MR Ryder, A Savin, D Sirbu, AM Teale, AJW Thom, DG Truhlar, J Wetherell, W Yang
Faraday Discussions
(2020)
224
(doi: 10.1039/D0FD90026E)
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
J Chem Theory Comput
(2019)
15
(doi: 10.1021/acs.jctc.9b00741)
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction
HGA Burton, AJW Thom
Journal of chemical theory and computation
(2019)
15
(doi: 10.1021/acs.jctc.9b00441)
A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction
HGA Burton, AJW Thom
Journal of Chemical Theory and Computation
(2019)
15
(doi: 10.1021/acs.jctc.9b00441)
Using SCF metadynamics to extend density matrix embedding theory to excited states
HK Tran, T Van Voorhis, AJW Thom
The Journal of Chemical Physics
(2019)
151
(doi: 10.1063/1.5096177)
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo.
NS Blunt, AJW Thom, CJC Scott
J Chem Theory Comput
(2019)
15
(doi: 10.1021/acs.jctc.9b00049)
Parity-Time Symmetry in Hartree–Fock Theory
HGA Burton, AJW Thom, P-F Loos
J Chem Theory Comput
(2019)
15
(doi: 10.1021/acs.jctc.9b00289)
Automated Acceleration of Dataflow-Oriented C Applications on FPGA-Based Systems
F Peverelli, M Rabozzi, S Cardamone, E Del Sozzo, AJW Thom, MD Santambrogio, L Di Tucci
2019 27TH IEEE ANNUAL INTERNATIONAL SYMPOSIUM ON FIELD-PROGRAMMABLE CUSTOM COMPUTING MACHINES (FCCM)
(2019)
00
(doi: 10.1109/FCCM.2019.00054)
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up
JS Spencer, NS Blunt, S Choi, J Etrych, M-A Filip, WMC Foulkes, RST Franklin, WJ Handley, FD Malone, VA Neufeld, R Di Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
J Chem Theory Comput
(2019)
15
(doi: 10.1021/acs.jctc.8b01217)
Diagrammatic Coupled Cluster Monte Carlo.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
The journal of physical chemistry letters
(2019)
10
(doi: 10.1021/acs.jpclett.9b00067)
Field-programmable gate arrays and quantum Monte Carlo: Power efficient coprocessing for scalable high-performance computing
S Cardamone, JRR Kimmitt, HGA Burton, TJ Todman, S Li, W Luk, AJW Thom
International Journal of Quantum Chemistry
(2019)
119
(doi: 10.1002/qua.25853)
Yusuf Hamied Department of Chemistry
Lensfield Road
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CB2 1EW
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