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david glowacki
david glowacki
Investigador Dinstinguido, CiTIUS
Verified email at usc.es - Homepage
Title
Cited by
Cited by
Year
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
5892012
Taking Ockham's razor to enzyme dynamics and catalysis
DR Glowacki, JN Harvey, AJ Mulholland
Nature chemistry 4 (3), 169-176, 2012
2782012
Theoretical chemical kinetics in tropospheric chemistry: methodologies and applications
L Vereecken, DR Glowacki, MJ Pilling
Chemical reviews 115 (10), 4063-4114, 2015
2082015
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
1532018
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
1492013
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
1382019
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
1072014
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
1042012
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
1002019
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
972009
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
942019
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
892017
Unimolecular reactions of peroxy radicals in atmospheric chemistry and combustion
DR Glowacki, MJ Pilling
ChemPhysChem 11 (18), 3836-3843, 2010
882010
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
862020
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
842011
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
822009
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
792007
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
722010
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
712021
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
692011
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