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Physical Chemistry Chemical Physics : PCCP|August 17, 2017
Computational design of pH-switchable control agents for nitroxide mediated polymerizationGanna Gryn'ova, Leesa M Smith, Michelle L CooteJournal of Chemical Information and Modeling|November 1, 2022
Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical IntuitionKaycee Low, Michelle L Coote, Ekaterina I IzgorodinaJournal of Chemical Theory and Computation|February 17, 2022
Inclusion of More Physics Leads to Less Data: Learning the Interaction Energy as a Function of Electron Deformation Density with Limited Training DataKaycee Low, Michelle L Coote, Ekaterina I IzgorodinaThe Journal of Physical Chemistry. A|July 1, 2017
Modeling Flexible Molecules in Solution: A pKa Case StudyNaomi L Haworth, Qinrui Wang, Michelle L CooteJournal of Chemical Theory and Computation|March 8, 2016
α-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide DerivativesBun Chan, Amir Karton, Christopher J Easton, et al.Journal of Chemical Theory and Computation|November 26, 2015
Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures-A CaveatAmir Karton, Robert J O'Reilly, Bun Chan, et al.Chemistry, an Asian Journal|May 26, 2017
Impact of Hydrogen Bonding on the Susceptibility of Peptides to OxidationBun Chan, Damian Moran, Christopher J Easton, et al.Journal of Computational Chemistry|October 14, 2010
Intermolecular potential energy surface for CS2 dimerHossein Farrokhpour, Zainab Mombeini, Mansoor Namazian, et al.Physical Chemistry Chemical Physics : PCCP|March 29, 2014
Inherent and transferable stabilization energies of carbon- and heteroatom-centred radicals on the same relative scale and their applicationsMichelle L Coote, Ching Yeh Lin, Andreas A ZavitsasPhysical Chemistry Chemical Physics : PCCP|May 18, 2007
Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of moleculesEkaterina I Izgorodina, Ching Yeh Lin, Michelle L CootePageof 30