| MESMER: an open-source master equation solver for multi-energy well reactions DR Glowacki, CH Liang, C Morley, MJ Pilling, SH Robertson The Journal of Physical Chemistry A 116 (38), 9545-9560, 2012 | 609 | 2012 |
| Taking Ockham's razor to enzyme dynamics and catalysis DR Glowacki, JN Harvey, AJ Mulholland Nature chemistry 4 (3), 169-176, 2012 | 285 | 2012 |
| Theoretical chemical kinetics in tropospheric chemistry: methodologies and applications L Vereecken, DR Glowacki, MJ Pilling Chemical reviews 115 (10), 4063-4114, 2015 | 213 | 2015 |
| Sampling molecular conformations and dynamics in a multiuser virtual reality framework M O’Connor, HM Deeks, E Dawn, O Metatla, A Roudaut, M Sutton, ... Science advances 4 (6), eaat2731, 2018 | 157 | 2018 |
| 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 | 152 | 2019 |
| Unraveling the role of protein dynamics in dihydrofolate reductase catalysis LYP Luk, J Javier Ruiz-Pernia, WM Dawson, M Roca, EJ Loveridge, ... Proceedings of the National Academy of Sciences 110 (41), 16344-16349, 2013 | 152 | 2013 |
| Ab initio nonadiabatic dynamics of multichromophore complexes: A scalable graphical-processing-unit-accelerated exciton framework A Sisto, DR Glowacki, TJ Martinez Accounts of Chemical Research 47 (9), 2857-2866, 2014 | 109 | 2014 |
| 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 | 104 | 2019 |
| Interception of excited vibrational quantum states by O2 in atmospheric association reactions DR Glowacki, J Lockhart, MA Blitz, SJ Klippenstein, MJ Pilling, ... Science 337 (6098), 1066-1069, 2012 | 104 | 2012 |
| 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 | 97 | 2019 |
| Boxed molecular dynamics: a simple and general technique for accelerating rare event kinetics and mapping free energy in large molecular systems DR Glowacki, E Paci, DV Shalashilin The Journal of Physical Chemistry B 113 (52), 16603-16611, 2009 | 96 | 2009 |
| IMPRESSION–prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy W Gerrard, LA Bratholm, MJ Packer, AJ Mulholland, DR Glowacki, ... Chemical science 11 (2), 508-515, 2020 | 94 | 2020 |
| Unimolecular reactions of peroxy radicals in atmospheric chemistry and combustion DR Glowacki, MJ Pilling ChemPhysChem 11 (18), 3836-3843, 2010 | 91 | 2010 |
| Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model A Sisto, C Stross, MW van der Kamp, M O’Connor, S McIntosh-Smith, ... Physical Chemistry Chemical Physics 19 (23), 14924-14936, 2017 | 90 | 2017 |
| Vibrationally quantum-state–specific reaction dynamics of h atom abstraction by cn radical in solution SJ Greaves, RA Rose, TAA Oliver, DR Glowacki, MNR Ashfold, JN Harvey, ... Science 331 (6023), 1423-1426, 2011 | 85 | 2011 |
| Evidence of formation of bicyclic species in the early stages of atmospheric benzene oxidation DR Glowacki, L Wang, MJ Pilling The Journal of Physical Chemistry A 113 (18), 5385-5396, 2009 | 84 | 2009 |
| H Atom Yields from the Reactions of CN Radicals with C2H2, C2H4, C3H6, trans-2-C4H8, and iso-C4H8 KL Gannon, DR Glowacki, MA Blitz, KJ Hughes, MJ Pilling, PW Seakins The Journal of Physical Chemistry A 111 (29), 6679-6692, 2007 | 79 | 2007 |
| AutoMeKin2021: An open‐source program for automated reaction discovery E Martínez‐Núñez, GL Barnes, DR Glowacki, S Kopec, D Peláez, ... Journal of computational chemistry 42 (28), 2036-2048, 2021 | 78 | 2021 |
| Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding HTH Chan, MA Moesser, RK Walters, TR Malla, RM Twidale, T John, ... Chemical science 12 (41), 13686-13703, 2021 | 78 | 2021 |
| Alkene hydroboration: hot intermediates that react while they are cooling DR Glowacki, CH Liang, SP Marsden, JN Harvey, MJ Pilling Journal of the American Chemical Society 132 (39), 13621-13623, 2010 | 73 | 2010 |
Robin ShannonUniversity of LeedsAdresse e-mail validée de leeds.ac.uk
