Simon Bennie
Title
Cited by
Cited by
Year
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
472015
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
422016
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
272019
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
142019
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
142017
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
122018
Computational study of adsorption of cobalt on benzene and coronene
M Stella, SJ Bennie, FR Manby
Molecular Physics 113 (13-14), 1858-1864, 2015
112015
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 96 (11), 2488-2496, 2019
92019
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
92019
MOLPRO, version 2019.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Cardiff, UK, 2019
92019
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
82017
Molpro, version 2018.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Institute for Theoretical Chemistry, University of Stuttgart: Stuttgart, 2018
52018
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
TF {Miller III}, ME Mura, A
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Nicklaß, DP O'Neill, P. Palmieri, D. Peng, K. Pflüger, R. Pitzer, M. Reiher …, 2010
52010
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 21 (26), 14407-14417, 2019
42019
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
Theoretical characterization of hydrogen polyoxides: HOOH, HOOOH, HOOOOH and HOOO
JM Simmie, J Würmel, V Trimble, L Vereecken, B Aumont, I Barnes, ...
Journal of Physical and Chemical Reference Data 49 (2), 1-46, 2020
2020
Training atomic neural networks using fragment-based data generated in virtual reality
S Amabilino, LA Bratholm, SJ Bennie, MB O'Connor, DR Glowacki
arXiv preprint arXiv:2007.02824, 2020
2020
Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector-Based Embedding Approach
OA Douglas-Gallardo, I Shepherd, S Bennie, K Ranaghan, A Mulholland, ...
ChemRxiv, 2020
2020
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
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Articles 1–20