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 | 555 | 2012 |
Taking Ockham's razor to enzyme dynamics and catalysis DR Glowacki, JN Harvey, AJ Mulholland Nature chemistry 4 (3), 169-176, 2012 | 272 | 2012 |
Theoretical chemical kinetics in tropospheric chemistry: methodologies and applications L Vereecken, DR Glowacki, MJ Pilling Chemical reviews 115 (10), 4063-4114, 2015 | 203 | 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 | 149 | 2018 |
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 | 149 | 2013 |
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 | 129 | 2019 |
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 | 104 | 2014 |
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 | 103 | 2012 |
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 | 95 | 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 | 94 | 2009 |
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 | 92 | 2019 |
Unimolecular reactions of peroxy radicals in atmospheric chemistry and combustion DR Glowacki, MJ Pilling ChemPhysChem 11 (18), 3836-3843, 2010 | 85 | 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 | 83 | 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 | 83 | 2011 |
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 | 80 | 2020 |
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 | 79 | 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 | 78 | 2007 |
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 | 70 | 2010 |
Ultrafast energy flow in the wake of solution-phase bimolecular reactions DR Glowacki, RA Rose, SJ Greaves, AJ Orr-Ewing, JN Harvey Nature chemistry 3 (11), 850-855, 2011 | 68 | 2011 |
Experimental and Modeling Studies of the Pressure and Temperature Dependences of the Kinetics and the OH Yields in the Acetyl + O2 Reaction SA Carr, DR Glowacki, CH Liang, MT Baeza-Romero, MA Blitz, MJ Pilling, ... The Journal of Physical Chemistry A 115 (6), 1069-1085, 2011 | 67 | 2011 |