Simon Bennie
TitleCited byYear
Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set
SJ Bennie, M Stella, TF Miller III, FR Manby
The Journal of chemical physics 143 (2), 024105, 2015
392015
A projector-embedding approach for multiscale coupled-cluster calculations applied to citrate synthase
SJ Bennie, MW van der Kamp, RCR Pennifold, M Stella, FR Manby, ...
Journal of chemical theory and computation 12 (6), 2689-2697, 2016
322016
Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality
S Amabilino, LA Bratholm, SJ Bennie, AC Vaucher, M Reiher, ...
The Journal of Physical Chemistry A 123 (20), 4486-4499, 2019
122019
Pushing the limits of EOM-CCSD with projector-based embedding for excitation energies
SJ Bennie, BFE Curchod, FR Manby, DR Glowacki
The journal of physical chemistry letters 8 (22), 5559-5565, 2017
102017
Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding
X Zhang, SJ Bennie, MW van der Kamp, DR Glowacki, FR Manby, ...
Royal Society Open Science 5 (2), 171390, 2018
92018
Computational study of adsorption of cobalt on benzene and coronene
M Stella, SJ Bennie, FR Manby
Molecular Physics 113 (13-14), 1858-1864, 2015
92015
Correcting density-driven errors in projection-based embedding
RCR Pennifold, SJ Bennie, TF Miller III, FR Manby
The Journal of chemical physics 146 (8), 084113, 2017
72017
Electronic and Magnetic Properties of Kremer’s Tris-Hydroxo Bridged Chromium Dimer: A Challenge for DFT
SJ Bennie, D Collison, JJW McDouall
Journal of chemical theory and computation 8 (12), 4915-4921, 2012
52012
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
MB O’Connor, SJ Bennie, HM Deeks, A Jamieson-Binnie, AJ Jones, ...
The Journal of chemical physics 150 (22), 220901, 2019
32019
An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding
M O'Connor, SJ Bennie, HM Deeks, A Jamieson-Binnie, AJ Jones, ...
arXiv preprint arXiv:1902.01827, 2019
32019
Projector-based embedding eliminates density functional dependence for QM/MM calculations of reactions in enzymes and solution
KE Ranaghan, D Shchepanovska, SJ Bennie, N Lawan, SJ Macrae, ...
Journal of chemical information and modeling 59 (5), 2063-2078, 2019
22019
Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality
SJ Bennie, KE Ranaghan, H Deeks, HE Goldsmith, MB O’Connor, ...
Journal of Chemical Education, 2019
12019
Teaching enzyme catalysis using an open source framework for interactive molecular dynamics in virtual reality
S Bennie, K Ranaghan, H Deeks, H Goldsmith, M O'Connor, A Mulholland, ...
ChemRxiv, 2019
2019
Exploring ultraviolet photoinduced charge-transfer dynamics in a model dinucleotide of guanine and thymine
M Duchi, MP O’Hagan, R Kumar, SJ Bennie, MC Galan, BFE Curchod, ...
Physical Chemistry Chemical Physics, 2019
2019
Molpro Software suite developer
https://www.molpro.net/info/authors?portal=visitor&choice=Authors, 2018
2018
Projector embedding approach for multiscale coupled-cluster calculations on enzyme-catalyzed reactions
A Mulholland, S Bennie, M van der Kamp, R Pennifold, M Stella, F Manby
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
Theoretical Calculations of the Magnetic Properties of Inorganic Molecules
S Bennie
PQDT-UK & Ireland, 2013
2013
Electronic and magnetic properties of a tris (hydroxo)-bridged chromium dimer, a challenge for DFT
SJ Bennie, JJW McDouall, D Collison
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 244, 2012
2012
J., Shannon, RJ,... Glowacki, DR (2019). Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework …
MB O'Connor, SJ Bennie, HM Deeks, A Jamieson-Binnie, A Jones
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Articles 1–19