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- Currently displaying 41 - 60 of 91 publications
Theory and implementation of a novel stochastic approach to coupled cluster
The Journal of chemical physics
(2020)
153
144117
(doi: 10.1063/5.0026513)
Reaching Full Correlation through Nonorthogonal Configuration Interaction: A Second-Order Perturbative Approach
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
(2020)
(doi: 10.48550/arxiv.2005.03962)
Periodicity of Single-Molecule Magnet Behaviour of Heterotetranuclear Lanthanide Complexes across the Lanthanide Series: A Compendium
Chemistry - A European Journal
(2020)
26
6036
(doi: 10.1002/chem.202000161)
Ionic-caged heterometallic bismuth-platinum complex exhibiting electrocatalytic CO2 reduction.
Dalton Transactions
(2020)
49
2652
(doi: 10.1039/c9dt04817k)
Accelerating Convergence in Fock Space Quantum Monte Carlo Methods.
J Chem Theory Comput
(2020)
16
1503
(doi: 10.1021/acs.jctc.9b01023)
An Organic-Inorganic Hybrid Exhibiting Electrical Conduction and Single-Ion-Magnetism.
Angewandte Chemie International Edition
(2020)
59
2399
(doi: 10.1002/anie.201910523)
An Organic‐Inorganic Hybrid Exhibiting Electrical Conduction and Single‐Ion‐Magnetism
Angewandte Chemie
(2020)
132
2420
(doi: 10.1002/ange.201910523)
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.
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
Faraday Discuss
(2020)
224
483
(doi: 10.1039/d0fd90026e)
Multireference Stochastic Coupled Cluster
J Chem Theory Comput
(2019)
15
6625
(doi: 10.1021/acs.jctc.9b00741)
General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction
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
Journal of Chemical Theory and Computation
(2019)
15
4851
(doi: 10.26434/chemrxiv.8089307)
Using SCF metadynamics to extend density matrix embedding theory to excited states
Journal of Chemical Physics
(2019)
151
034112
(doi: 10.1063/1.5096177)
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo
J Chem Theory Comput
(2019)
15
3537
(doi: 10.1021/acs.jctc.9b00049)
Parity-Time Symmetry in Hartree-Fock Theory
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
2019 IEEE 27th 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.
Journal of Chemical Theory and Computation
(2019)
15
1728
(doi: 10.1021/acs.jctc.8b01217)
Diagrammatic Coupled Cluster Monte Carlo
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 Co-processing for Scalable High-Performance Computing
International Journal of Quantum Chemistry
(2019)
119
e25853
(doi: 10.1002/qua.25853)