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  • Currently displaying 41 - 60 of 90 publications
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach.
HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
5586
(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)
(link to publication)
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,
6036
(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,
2652
(doi: 10.1039/c9dt04817k)
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods
VA Neufeld, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
16,
1503
(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,
2399
(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,
2420
(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,
904
(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 Discuss
(2020)
224,
483
(doi: 10.1039/d0fd90026e)
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
– Journal of chemical theory and computation
(2019)
15,
6625
(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,
4851
(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,
4851
(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
– Journal of Chemical Physics
(2019)
151,
034112
(doi: 10.1063/1.5096177)
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo
NS Blunt, AJW Thom, CJC Scott
– Journal of chemical theory and computation
(2019)
15,
3537
(doi: 10.1021/acs.jctc.9b00049)
Parity-Time Symmetry in Hartree-Fock Theory.
HGA Burton, AJW Thom, P-F Loos
– Journal of Chemical Theory and Computation
(2019)
15,
4374
(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,
313
(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
– Journal of chemical theory and computation
(2019)
15,
1728
(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,
925
(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,
e25853
(doi: 10.1002/qua.25853)
Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states.
HGA Burton, AJW Thom, P-F Loos
– The Journal of chemical physics
(2019)
150,
041103
(doi: 10.1063/1.5085121)

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