| 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 | 144 | 2019 |
| MOLPRO, version 2019.2, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... Cardiff, UK, 2019 | 111 | 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, AJ Jones, ... The Journal of chemical physics 150 (22), 2019 | 103 | 2019 |
| 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 | 95 | 2019 |
| Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set SJ Bennie, M Stella, TF Miller, FR Manby The Journal of Chemical Physics 143 (2), 2015 | 75 | 2015 |
| 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 | 73 | 2016 |
| 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 | 58 | 2017 |
| This article is licensed under a Creative Commons Attribution 3.0 Unported Licence HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... P. Robins, X. Prieur, AP Coll, M. Ma, Z. Jovanovic, IS Farooqi, B. Sedgwick …, 2007 | 49 | 2007 |
| MOLPRO, version 2019.2, a package of ab initio programs, 2019 HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... There is no corresponding record for this reference, 2020 | 39 | 2020 |
| 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 | 36 | 2019 |
| Training atomic neural networks using fragment-based data generated in virtual reality S Amabilino, LA Bratholm, SJ Bennie, MB O’Connor, DR Glowacki The Journal of Chemical Physics 153 (15), 2020 | 24 | 2020 |
| TFM III, ME Mura, A HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... Nicklass, DP O’Neill, P. Palmieri, D. Peng, T. Petrenko, K. Pflüger, R …, 2021 | 23 | 2021 |
| 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 | 22 | 2018 |
| Narupa iMD: a VR-enabled multiplayer framework for streaming interactive molecular simulations AD Jamieson-Binnie, MB O'Connor, J Barnoud, MD Wonnacott, ... ACM SIGGRAPH 2020 immersive pavilion, 1-2, 2020 | 21 | 2020 |
| 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 | 20 | 2018 |
| MOLPRO, version 2021.2, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... University of Cardiff: Cardiff, UK, see http://www. molpro. net, 2021 | 19 | 2021 |
| Correcting density-driven errors in projection-based embedding RCR Pennifold, SJ Bennie, TF Miller, FR Manby The Journal of chemical physics 146 (8), 2017 | 18 | 2017 |
| 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 | 16 | 2019 |
| Computational study of adsorption of cobalt on benzene and coronene M Stella, SJ Bennie, FR Manby Molecular Physics 113 (13-14), 1858-1864, 2015 | 15 | 2015 |
| molpro, version 2018.1, a package of ab initio programs 2018 HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... There is no corresponding record for this reference, 2020 | 14 | 2020 |
Martina StellaSenior Life Sciences/Quantum Chemistry Researcher@Algorithmiq/Long-term visiting scientist@ICTPVerified email at ictp.it