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- Currently displaying 21 - 40 of 90 publications
Folded Spectrum VQE : A quantum computing method for the calculation of
molecular excited states
(2023)
A simple and efficient route towards improved energetics within the
framework of density-corrected density functional theory
(2023)
A hybrid stochastic configuration interaction-coupled cluster approach
for multireference systems
(2023)
The density and pressure of helium nano-bubbles encapsulated in silicon
(2022)
Trade-Off between Redox Potential and the Strength of Electrochemical CO2 Capture in Quinones.
– Journal of Physical Chemistry C
(2022)
126,
14163
(doi: 10.1021/acs.jpcc.2c03752)
Trade-off between redox potential and strength of electrochemical CO2 capture in quinones
(2022)
Reducing unitary coupled cluster circuit depth by classical stochastic amplitude prescreening
– Physical Review Research
(2022)
4,
023243
Making the most of data: Quantum Monte Carlo postanalysis revisited
– Physical review. E
(2022)
105,
045313
(doi: 10.1103/physreve.105.045313)
Trade-off between redox potential and strength of electrochemical CO2 capture in quinones
(2022)
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
– The Journal of Chemical Physics
(2021)
155,
084801
(doi: 10.1063/5.0055522)
A Stochastic Approach to Unitary Coupled Cluster
– Journal of Chemical Physics
(2020)
153,
214106
(doi: 10.1063/5.0026141)
Towards a holomorphic Density Functional Theory
– J Chem Theory Comput
(2020)
16,
7400
(doi: 10.1021/acs.jctc.0c00822)
Theory and implementation of a novel stochastic approach to coupled cluster.
– The Journal of chemical physics
(2020)
153,
144117
(doi: 10.1063/5.0026513)