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- Currently displaying 21 - 40 of 79 publications
Trade-off between redox potential and strength of electrochemical CO2 capture in quinones
(2022)
(doi: 10.26434/chemrxiv-2022-8zt6r)
Insight into the Gd–Pt Bond: Slow Magnetic Relaxation of a Heterometallic Gd–Pt Complex
– Bulletin of the Chemical Society of Japan
(2022)
95,
513
(doi: 10.1246/bcsj.20210429)
Localized Spin Rotations: A Size-Consistent Approach to Nonorthogonal Configuration Interaction
– Journal of Chemical Theory and Computation
(2022)
18,
710
(doi: 10.1021/acs.jctc.1c00862)
Code supporting "Localised Spin Rotation: A Size-Consistent Approach to Non-Orthogonal Configuration Interaction"
(2021)
(doi: 10.17863/CAM.78814)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
– J Chem Phys
(2021)
155,
084801
(doi: 10.1063/5.0055522)
A stochastic approach to unitary coupled cluster
– The Journal of chemical physics
(2020)
153,
214106
(doi: 10.1063/5.0026141)
Towards a holomorphic Density Functional Theory
– Journal of Chemical Theory and Computation
(2020)
16,
7400
(doi: 10.1021/acs.jctc.0c00822)
Theory and implementation of a novel stochastic approach to coupled cluster.
– 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: 10.1021/acs.jctc.0c00468)
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 (Cambridge, England : 2003)
(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
– Angew Chem Int Ed Engl
(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.
– J Chem Theory Comput
(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)