Michelle Coote
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Understanding atom transfer radical polymerization: effect of ligand and initiator structures on the equilibrium constants
W Tang, Y Kwak, W Braunecker, NV Tsarevsky, ML Coote, ...
Journal of the American Chemical Society 130 (32), 10702-10713, 2008
Mechanism and kinetics of dithiobenzoate‐mediated RAFT polymerization. I. The current situation
C Barner‐Kowollik, M Buback, B Charleux, ML Coote, M Drache, ...
Journal of Polymer Science Part A: Polymer Chemistry 44 (20), 5809-5831, 2006
A universal approach for continuum solvent p K a calculations: are we there yet?
J Ho, ML Coote
Theoretical Chemistry Accounts 125 (1), 3-21, 2010
Electrostatic catalysis of a Diels–Alder reaction
AC Aragones, NL Haworth, N Darwish, S Ciampi, NJ Bloomfield, ...
Nature 531 (7592), 88-91, 2016
Comment on the correct use of continuum solvent models
J Ho, A Klamt, ML Coote
The journal of physical chemistry A 114 (51), 13442-13444, 2010
Computational electrochemistry: prediction of liquid-phase reduction potentials
AV Marenich, J Ho, ML Coote, CJ Cramer, DG Truhlar
Physical Chemistry Chemical Physics 16 (29), 15068-15106, 2014
Trends in R−X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F):  A Surprising Shortcoming of Density Functional Theory
EI Izgorodina, ML Coote, L Radom
The Journal of Physical Chemistry A 109 (33), 7558-7566, 2005
Ab initio evaluation of the thermodynamic and electrochemical properties of alkyl halides and radicals and their mechanistic implications for atom transfer radical polymerization
CY Lin, ML Coote, A Gennaro, K Matyjaszewski
Journal of the American Chemical Society 130 (38), 12762-12774, 2008
Adaptable hetero Diels–Alder networks for fast self‐healing under mild conditions
KK Oehlenschlaeger, JO Mueller, J Brandt, S Hilf, A Lederer, M Wilhelm, ...
Advanced Materials 26 (21), 3561-3566, 2014
Consistent experimental and theoretical evidence for long-lived intermediate radicals in living free radical polymerization
A Feldermann, ML Coote, MH Stenzel, TP Davis, C Barner-Kowollik
Journal of the American Chemical Society 126 (48), 15915-15923, 2004
The reversible addition‐fragmentation chain transfer process and the strength and limitations of modeling: Comment on “the magnitude of the fragmentation rate coefficient”
C Barner‐Kowollik, ML Coote, TP Davis, L Radom, P Vana
Journal of polymer science part A: polymer chemistry 41 (18), 2828-2832, 2003
The mechanism of the propagation step in free-radical copolymerisation
ML Coote, TP Davis
Progress in polymer science 24 (9), 1217-1251, 1999
Ab initio evidence for slow fragmentation in RAFT polymerization
ML Coote, L Radom
Journal of the American Chemical Society 125 (6), 1490-1491, 2003
Molecular dynamics-driven drug discovery: leaping forward with confidence
A Ganesan, ML Coote, K Barakat
Drug discovery today 22 (2), 249-269, 2017
Benchmark calculations of absolute reduction potential of ferricinium/ferrocene couple in nonaqueous solutions
M Namazian, CY Lin, ML Coote
Journal of chemical theory and computation 6 (9), 2721-2725, 2010
Ab initio study of the addition− fragmentation equilibrium in raft polymerization: when is polymerization retarded?
ML Coote
Macromolecules 37 (13), 5023-5031, 2004
Reliable theoretical procedures for the calculation of electronic-structure information in hydrogen abstraction reactions
ML Coote
The Journal of Physical Chemistry A 108 (17), 3865-3872, 2004
Revising the mechanism of polymer autooxidation
G Gryn'ova, JL Hodgson, ML Coote
Organic & biomolecular chemistry 9 (2), 480-490, 2011
Deep learning in chemistry
AC Mater, ML Coote
Journal of chemical information and modeling 59 (6), 2545-2559, 2019
Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?
EI Izgorodina, DRB Brittain, JL Hodgson, EH Krenske, CY Lin, ...
The Journal of Physical Chemistry A 111 (42), 10754-10768, 2007
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