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  • Currently displaying 41 - 60 of 90 publications
Author(s)
Publication title
Journal Name
Publication year
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
HGA Burton, AJW Thom
J Chem Theory Comput
(2020)
16
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
HGA Burton, AJW Thom
(2020)
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
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
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods
VA Neufeld, AJW Thom
J Chem Theory Comput
(2020)
16
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 Edition
(2020)
59
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
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes
BC Huynh, AJW Thom
Journal of Chemical Theory and Computation
(2020)
16
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
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
Journal of chemical theory and computation
(2019)
15
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction
HGA Burton, AJW Thom
Journal of Chemical Theory and Computation
(2019)
15
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction
HGA Burton, AJW Thom
Journal of Chemical Theory and Computation
(2019)
15
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
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo.
NS Blunt, AJW Thom, CJC Scott
J Chem Theory Comput
(2019)
15
Parity-Time Symmetry in Hartree-Fock Theory
HGA Burton, AJW Thom, P-F Loos
J Chem Theory Comput
(2019)
15
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 IEEE 27th Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM)
(2019)
00
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
Diagrammatic Coupled Cluster Monte Carlo.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
Journal of Physical Chemistry Letters
(2019)
10
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
Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states.
HGA Burton, AJW Thom, P-F Loos
J Chem Phys
(2019)
150