Michelle Louise Coote, PhD BSc(Hons) - Publications

Affiliations: 
1991-1999 Chemical Engineering University of New South Wales (Australia), Kensington, New South Wales, Australia 
 1999-2001 Chemistry University of Durham (United Kingdom) 
 2001- Research School of Chemistry Australian National University, Acton, Australian Capital Territory, Australia 
Area:
chemistry
Website:
http://rsc.anu.edu.au/~mcoote/index.html

136 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Rogers FJM, Norcott PL, Coote ML. Recent advances in the chemistry of benzo[][1,2,4]triazinyl radicals. Organic & Biomolecular Chemistry. PMID 33001120 DOI: 10.1039/d0ob01394c  1
2020 Bathellier C, Yu LJ, Farquhar GD, Coote ML, Lorimer GH, Tcherkez G. Ribulose 1,5-bisphosphate carboxylase/oxygenase activates O by electron transfer. Proceedings of the National Academy of Sciences of the United States of America. PMID 32934141 DOI: 10.1073/pnas.2008824117  1
2020 Boer SA, Yu LJ, Genet TL, Low K, Cullen DA, Gardiner MG, Coote ML, White NG. What's in an atom? A comparison of carbon and silicon-centered amidinium···carboxylate frameworks. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32924234 DOI: 10.1002/chem.202003791  1
2020 Stewart SG, Harfoot GJ, McRae KJ, Teng Y, Yu LJ, Chen B, Cammi R, Coote ML, Banwell MG, Willis AC. High-Pressure-Promoted and Facially Selective Diels-Alder Reactions of Enzymatically Derived cis-1,2-Dihydrocatechols and their Acetonide Derivatives. Enantiodivergent Routes to Homochiral and Polyfunctionalized Bicyclo[2.2.2]octenes. The Journal of Organic Chemistry. PMID 32914974 DOI: 10.1021/acs.joc.0c01767  1
2020 Hill NS, Coote ML. Rational design of photo-cleavable alkoxyamines for polymerization and synthesis. Physical Chemistry Chemical Physics : Pccp. PMID 32830210 DOI: 10.1039/d0cp02924f  1
2020 Xu L, Izgorodina EI, Coote ML. Ordered Solvents and Ionic Liquids Can be Harnessed for Electrostatic Catalysis. Journal of the American Chemical Society. PMID 32610899 DOI: 10.1021/jacs.0c05643  1
2020 Rogers FJM, Noble BB, Coote ML. Computational Optimization of Alkoxyamine-Based Electrochemical Methylation. The Journal of Physical Chemistry. A. PMID 32603110 DOI: 10.1021/acs.jpca.0c05169  1
2020 Doan V, Noble BB, Coote ML. Electrostatic Activation of Tetrazoles. The Journal of Organic Chemistry. PMID 32602719 DOI: 10.1021/acs.joc.0c01354  1
2020 Zhang J, Su C, Rogers FJM, Darwish N, Coote ML, Ciampi S. Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship. Physical Chemistry Chemical Physics : Pccp. PMID 32406440 DOI: 10.1039/d0cp01317j  1
2020 Zhang J, Lalevée J, Hill NS, Kiehl J, Zhu D, Cox N, Langley J, Stenzel MH, Coote ML, Xiao P. Substituent Effects on Photoinitiation Ability of Monoaminoanthraquinone-Based Photoinitiating Systems for Free Radical Photopolymerization under LEDs. Macromolecular Rapid Communications. e2000166. PMID 32383502 DOI: 10.1002/marc.202000166  1
2020 Nothling MD, Xiao Z, Hill NS, Blyth MT, Bhaskaran A, Sani MA, Espinosa-Gomez A, Ngov K, White J, Buscher T, Separovic F, O'Mara ML, Coote ML, Connal LA. A multifunctional surfactant catalyst inspired by hydrolases. Science Advances. 6: eaaz0404. PMID 32270041 DOI: 10.1126/sciadv.aaz0404  1
2020 Nikahd M, Mikusek J, Yu LJ, Coote ML, Banwell MG, Ma C, Gardiner MG. Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small Molecule Hetero- and Carbo-Cyclic Pyrolysis Products. The Journal of Organic Chemistry. PMID 32019306 DOI: 10.1021/acs.joc.9b03438  1
2019 Noble BB, Nesvadba P, Coote ML. Mechanistic Insights into N-Acyloxyamine-Initiated Controlled Degradation of Polypropylene: The Unexpected Role of Keto-Enol Tautomerization in Carboxylate Radical Chemistry. The Journal of Organic Chemistry. PMID 31860796 DOI: 10.1021/acs.joc.9b03052  1
2019 Xu L, Coote ML. Correction to Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors. Journal of Chemical Theory and Computation. PMID 31859497 DOI: 10.1021/acs.jctc.9b01191  1
2019 Blyth MT, Noble BB, Russell IC, Coote ML. Oriented Internal Electrostatic Fields Cooperatively Promote Ground & Excited State Reactivity: A Case Study in Photochemical CO2 Capture. Journal of the American Chemical Society. PMID 31829574 DOI: 10.1021/jacs.9b12186  1
2019 Doan V, Noble BB, Fung AKK, Coote ML. Rational Design of Highly Activating Ligands for Cu-based Atom Transfer Radical Polymerization. The Journal of Organic Chemistry. PMID 31693364 DOI: 10.1021/acs.joc.9b02915  1
2019 Xu L, Coote ML. Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors. Journal of Chemical Theory and Computation. PMID 31657916 DOI: 10.1021/acs.jctc.9b00888  1
2019 Norcott PL, Hammill CL, Noble BB, Robertson JC, Olding A, Bissember AC, Coote ML. TEMPO-Me: An Electrochemically Activated Methylating Agent. Journal of the American Chemical Society. PMID 31483627 DOI: 10.1021/jacs.9b08634  1
2019 Peiris CR, Vogel YB, Le Brun AP, Aragonès AC, Coote ML, Díez-Pérez I, Ciampi S, Darwish N. Metal-Single-Molecule-Semiconductor Junctions Formed by a Radical Reaction Bridging Gold and Silicon Electrodes. Journal of the American Chemical Society. PMID 31455076 DOI: 10.1021/jacs.9b07125  1
2019 Xu L, Coote ML. Methods to Improve the Calculations of SMD Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling and Using Explicit Solvent Molecules. The Journal of Physical Chemistry. A. PMID 31382743 DOI: 10.1021/acs.jpca.9b04920  1
2019 Zhang J, Lalevée J, Hill NS, Peng X, Zhu D, Kiehl J, Morlet-Savary F, Stenzel MH, Coote ML, Xiao P. Photoinitiation Mechanism and Ability of Monoamino-Substituted Anthraquinone Derivatives as Cationic Photoinitiators of Polymerization under LEDs. Macromolecular Rapid Communications. e1900234. PMID 31210405 DOI: 10.1002/marc.201900234  1
2019 Mater AC, Coote ML. Deep Learning in Chemistry. Journal of Chemical Information and Modeling. 59: 2545-2559. PMID 31194543 DOI: 10.1021/acs.jcim.9b00266  1
2019 Fang C, Fantin M, Pan X, de Fiebre K, Coote ML, Matyjaszewski K, Liu P. Mechanistically Guided Predictive Models for Ligand and Initiator Effects in Copper-Catalyzed Atom Transfer Radical Polymerization (Cu-ATRP). Journal of the American Chemical Society. PMID 30977644 DOI: 10.1021/jacs.9b02158  1
2019 Zhang J, Rogers F, Darwish N, Gonçales VR, Vogel YB, Wang F, Gooding JJ, Peiris MC, Jia G, Veder JP, Coote ML, Ciampi S. Electrochemistry on tribocharged polymers is governed by the stability of surface charges rather than charging magnitude. Journal of the American Chemical Society. PMID 30884944 DOI: 10.1021/jacs.9b00297  1
2019 Blyth MT, Coote ML. A pH-Switchable Electrostatic Catalyst for the Diels-Alder Reaction: Progress Towards Synthetically-Viable Electrostatic Catalysis. The Journal of Organic Chemistry. PMID 30624072 DOI: 10.1021/acs.joc.8b02940  1
2018 Yu LJ, Coote ML. Electrostatic Switching between S1 and S2 Pathways. The Journal of Physical Chemistry. A. PMID 30566349 DOI: 10.1021/acs.jpca.8b11579  1
2018 Hill NS, Coote ML. Internal Oriented Electric Fields as a Strategy for Selectively Modifying Photochemical Reactivity. Journal of the American Chemical Society. PMID 30468576 DOI: 10.1021/jacs.8b12009  1
2018 Sharp PP, Mikusek J, Ho J, Krenske EH, Banwell MG, Coote ML, Ward JS, Willis AC. Mechanistic Studies on the Base-Promoted Conversion of Alkoxy-Substituted, Ring-Fused gem-Dihalocyclopropanes into Furans: Evidence for a Process Involving Electrocyclic Ring Closure of a Carbonyl Ylide Intermediate. The Journal of Organic Chemistry. PMID 30281974 DOI: 10.1021/acs.joc.8b01766  1
2018 Hong NS, Petrović D, Lee R, Gryn'ova G, Purg M, Saunders J, Bauer P, Carr PD, Lin CY, Mabbitt PD, Zhang W, Altamore T, Easton C, Coote ML, Kamerlin SCL, et al. The evolution of multiple active site configurations in a designed enzyme. Nature Communications. 9: 3900. PMID 30254369 DOI: 10.1038/s41467-018-06305-y  1
2018 Huang Z, Noble BB, Corrigan N, Chu Y, Satoh K, Thomas DS, Hawker CJ, Moad G, Kamigaito M, Coote ML, Boyer C, Xu J. Discrete and Stereospecific Oligomers Prepared by Sequential and Alternating Single Unit Monomer Insertion. Journal of the American Chemical Society. PMID 30230329 DOI: 10.1021/jacs.8b08386  1
2018 Smith LM, Aitken HM, Coote ML. The Fate of the Peroxyl Radical in Autoxidation: How Does Polymer Degradation Really Occur? Accounts of Chemical Research. PMID 30016062 DOI: 10.1021/acs.accounts.8b00250  1
2018 Ciampi S, Darwish N, Aitken HM, Díez-Pérez I, Coote ML. Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box. Chemical Society Reviews. PMID 29947390 DOI: 10.1039/c8cs00352a  1
2018 Zhang J, Hill N, Lalevée J, Fouassier JP, Zhao J, Graff B, Schmidt TW, Kable SH, Stenzel MH, Coote ML, Xiao P. Multihydroxy-Anthraquinone Derivatives as Free Radical and Cationic Photoinitiators of Various Photopolymerizations under Green LED. Macromolecular Rapid Communications. e1800172. PMID 29676024 DOI: 10.1002/marc.201800172  1
2018 Zhang K, Noble BB, Mater AC, Monteiro MJ, Coote ML, Jia Z. Effect of heteroatom and functionality substitution on the oxidation potential of cyclic nitroxide radicals: role of electrostatics in electrochemistry. Physical Chemistry Chemical Physics : Pccp. PMID 29319074 DOI: 10.1039/c7cp07444a  1
2018 Zhu B, Lee R, Yin Y, Li F, Coote ML, Jiang Z. Enantioselective Vinylogous Amination of 5-Alkyl-4-nitroisoxazoles with a Dipeptide-Based Guanidinium Phase-Transfer Catalyst. Organic Letters. PMID 29293006 DOI: 10.1021/acs.orglett.7b03759  1
2017 Zhang L, Laborda E, Darwish N, Noble BB, Tyrell JH, Pluczyk S, Le Brun AP, Wallace GG, Gonzalez J, Coote ML, Ciampi S. Electrochemical and Electrostatic Cleavage of Alkoxyamines. Journal of the American Chemical Society. PMID 29258306 DOI: 10.1021/jacs.7b11628  1
2017 Vogel YB, Zhang L, Darwish N, Gonçales VR, Le Brun A, Gooding JJ, Molina A, Wallace GG, Coote ML, Gonzalez J, Ciampi S. Reproducible flaws unveil electrostatic aspects of semiconductor electrochemistry. Nature Communications. 8: 2066. PMID 29233986 DOI: 10.1038/s41467-017-02091-1  1
2017 Aitken HM, Coote ML. Can electrostatic catalysis of Diels-Alder reactions be harnessed with pH-switchable charged functional groups? Physical Chemistry Chemical Physics : Pccp. PMID 29211080 DOI: 10.1039/c7cp07562f  1
2017 Menzel JP, Noble BB, Lauer A, Coote ML, Blinco JP, Barner-Kowollik C. Wavelength Dependence of Light-Induced Cycloadditions. Journal of the American Chemical Society. PMID 29024596 DOI: 10.1021/jacs.7b08047  1
2017 Li Y, Haworth NL, Xiang L, Ciampi S, Coote ML, Tao N. Mechanical stretching-induced electron transfer reactions and conductance switching in single molecules. Journal of the American Chemical Society. PMID 28946743 DOI: 10.1021/jacs.7b08239  1
2017 Gryn'ova G, Smith LM, Coote ML. Computational design of pH-switchable control agents for nitroxide mediated polymerization. Physical Chemistry Chemical Physics : Pccp. PMID 28812080 DOI: 10.1039/c7cp04337f  1
2017 Swann E, Fernandez M, Coote ML, Barnard AS. Bias-free chemically diverse test sets from machine learning. Acs Combinatorial Science. PMID 28722399 DOI: 10.1021/acscombsci.7b00087  0.01
2017 Haworth NL, Wang Q, Coote ML. Modeling Flexible Molecules in Solution: A pKa Case Study. The Journal of Physical Chemistry. A. PMID 28665119 DOI: 10.1021/acs.jpca.7b04133  1
2017 Banwell M, Yan Q, Coote ML, Lee R, Willis AC. Establishing the True Structure of the Sorbicillinoid-derived Isolate Rezishanone C by Total Synthesis. Chemistry, An Asian Journal. PMID 28455854 DOI: 10.1002/asia.201700456  1
2016 Zhu B, Qiu S, Li J, Coote ML, Lee R, Jiang Z. Asymmetric [4 + 2] annulation of 5-thiazol-4-ones with a chiral dipeptide-based Brønsted base catalyst. Chemical Science. 7: 6060-6067. PMID 30034746 DOI: 10.1039/c6sc02039a  0.01
2016 Mohamed AE, Condic-Jurkic K, Ahmed FH, Yuan P, O'Mara ML, Jackson CJ, Coote ML. Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F420H2-Dependent Enzymes. Biochemistry. 55: 6908-6918. PMID 27951661 DOI: 10.1021/acs.biochem.6b00683  1
2016 Ganesan A, Coote ML, Barakat K. Molecular dynamics-driven drug discovery: Leaping forward with confidence. Drug Discovery Today. PMID 27890821 DOI: 10.1016/j.drudis.2016.11.001  0.01
2016 Degirmenci I, Coote ML. Effect of Substituents on the Stability of Sulfur-Centered Radicals. The Journal of Physical Chemistry. A. 120: 7398-403. PMID 27618569 DOI: 10.1021/acs.jpca.6b08223  1
2016 Lee R, Coote ML. Mechanistic insights into ozone-initiated oxidative degradation of saturated hydrocarbons and polymers. Physical Chemistry Chemical Physics : Pccp. PMID 27545312 DOI: 10.1039/c6cp05064f  1
2016 Lee R, Gryn'ova G, Ingold KU, Coote ML. Why are sec-alkylperoxyl bimolecular self-reactions orders of magnitude faster than the analogous reactions of tert-alkylperoxyls? The unanticipated role of CH hydrogen bond donation. Physical Chemistry Chemical Physics : Pccp. PMID 27511438 DOI: 10.1039/c6cp04670c  1
2016 Qiu S, Lee R, Zhu B, Coote ML, Zhao X, Jiang Z. Highly Enantio- and Diastereo-selective [4+2] Cycloaddition of 5H-oxazol-4-ones with N-Maleimides. The Journal of Organic Chemistry. PMID 27459608 DOI: 10.1021/acs.joc.6b01451  1
2016 Zhang L, Vogel YB, Noble BB, Gonçales VR, Darwish N, Le Brun A, Gooding JJ, Wallace GG, Coote ML, Ciampi S. TEMPO monolayers on Si(100) electrodes; electrostatic effects by the electrolyte and semiconductor space-charge on the electroactivity of a persistent radical. Journal of the American Chemical Society. PMID 27373457 DOI: 10.1021/jacs.6b04788  1
2016 Chen R, Lu D, Xie Z, Feng J, Jia Z, Ho J, Coote ML, Wu Y, Monteiro MJ, Chung SH. Peptidomimetic Star Polymers for Targeting Biological Ion Channels. Plos One. 11: e0152169. PMID 27007701 DOI: 10.1371/journal.pone.0152169  1
2016 Aragonès AC, Haworth NL, Darwish N, Ciampi S, Bloomfield NJ, Wallace GG, Diez-Perez I, Coote ML. Electrostatic catalysis of a Diels-Alder reaction. Nature. 531: 88-91. PMID 26935697 DOI: 10.1038/nature16989  1
2016 Degirmenci I, Coote ML. Comparison of Thiyl, Alkoxyl, and Alkyl Radical Addition to Double Bonds: The Unusual Contrasting Behavior of Sulfur and Oxygen Radical Chemistry. The Journal of Physical Chemistry. A. 120: 1750-5. PMID 26932454 DOI: 10.1021/acs.jpca.6b00538  1
2016 Mabbitt PD, Correy GJ, Meirelles T, Fraser NJ, Coote ML, Jackson CJ. Conformational Disorganization within the Active Site of a Recently Evolved Organophosphate Hydrolase Limits Its Catalytic Efficiency Biochemistry. 55: 1408-1417. PMID 26881849 DOI: 10.1021/acs.biochem.5b01322  1
2016 Mohamed AE, Ahmed FH, Arulmozhiraja S, Lin CY, Taylor MC, Krausz ER, Jackson CJ, Coote ML. Protonation state of F420H2 in the prodrug-activating deazaflavin dependent nitroreductase (Ddn) from Mycobacterium tuberculosis. Molecular Biosystems. PMID 26876228 DOI: 10.1039/c6mb00033a  1
2016 Nakamura Y, Lee R, Coote ML, Yamago S. Termination Mechanism of the Radical Polymerization of Acrylates. Macromolecular Rapid Communications. PMID 26800437 DOI: 10.1002/marc.201500677  1
2015 Klinska M, Smith LM, Gryn'ova G, Banwell MG, Coote ML. Experimental demonstration of pH-dependent electrostatic catalysis of radical reactions. Chemical Science. 6: 5623-5627. PMID 29861899 DOI: 10.1039/c5sc01307k  1
2015 Pahnke K, Brandt J, Gryn'ova G, Lindner P, Schweins R, Schmidt FG, Lederer A, Coote ML, Barner-Kowollik C. Entropy driven chain effects on ligation chemistry. Chemical Science. 6: 1061-1074. PMID 29560194 DOI: 10.1039/c4sc02908a  1
2015 Gryn'ova G, Coote ML, Corminboeuf C. Theory and practice of uncommon molecular electronic configurations. Wiley Interdisciplinary Reviews. Computational Molecular Science. 5: 440-459. PMID 27774112 DOI: 10.1002/wcms.1233  1
2015 Pahnke K, Brandt J, Gryn'ova G, Lin CY, Altintas O, Schmidt FG, Lederer A, Coote ML, Barner-Kowollik C. Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave. Angewandte Chemie (International Ed. in English). PMID 26663567 DOI: 10.1002/anie.201508531  1
2015 Zhu B, Lee R, Li J, Ye X, Hong SN, Qiu S, Coote ML, Jiang Z. Chemoselective Switch in the Asymmetric Organocatalysis of 5H-Oxazol-4-ones and N-Itaconimides: Addition-Protonation or [4+2] Cycloaddition. Angewandte Chemie (International Ed. in English). PMID 26662073 DOI: 10.1002/anie.201507796  1
2015 Arulmozhiraja S, Coote ML, Hasegawa JY. Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study. The Journal of Chemical Physics. 143: 204304. PMID 26627956 DOI: 10.1063/1.4935578  1
2015 Lederhose P, Haworth NL, Thomas K, Bottle SE, Coote ML, Barner-Kowollik C, Blinco JP. Design of Redox/Radical Sensing Molecules via Nitrile Imine-Mediated Tetrazole-ene Cycloaddition (NITEC). The Journal of Organic Chemistry. 80: 8009-17. PMID 26168007 DOI: 10.1021/acs.joc.5b01088  1
2015 Ciampi S, Eggers PK, Haworth NL, Darwish N, Wagner P, Coote ML, Wallace GG, Raston CL. Decoloration rates of a photomerocyanine dye as a visual probe into hydrogen bonding interactions Chemical Communications. 51: 4815-4818. PMID 25692486 DOI: 10.1039/c4cc09857a  1
2015 Hancock AN, Lobachevsky S, Haworth NL, Coote ML, Schiesser CH. The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: an experimental and computational study. Organic & Biomolecular Chemistry. 13: 2310-6. PMID 25555256 DOI: 10.1039/c4ob02434f  1
2015 Stoutenburg EG, Gryn'ova G, Coote ML, Priefer R. Chemical shift and coupling constant analysis of dibenzyloxy disulfides. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 136: 1924-31. PMID 25467687 DOI: 10.1016/j.saa.2014.10.109  1
2014 Anderson P, Petit A, Ho J, Mitoraj MP, Coote ML, Danovich D, Shaik S, Braïda B, Ess DH. Protonated alcohols are examples of complete charge-shift bonds. The Journal of Organic Chemistry. 79: 9998-10001. PMID 25317657 DOI: 10.1021/jo501549q  1
2014 Chen R, Gryn'ova G, Wu Y, Coote ML, Chung SH. Mechanisms and energetics of potassium channel block by local anesthetics and antifungal agents. Biochemistry. 53: 6786-92. PMID 25300013 DOI: 10.1021/bi5009408  1
2014 Bloch WM, Burgun A, Coghlan CJ, Lee R, Coote ML, Doonan CJ, Sumby CJ. Capturing snapshots of post-synthetic metallation chemistry in metal-organic frameworks. Nature Chemistry. 6: 906-12. PMID 25242486 DOI: 10.1038/nchem.2045  1
2014 Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG. Computational electrochemistry: prediction of liquid-phase reduction potentials. Physical Chemistry Chemical Physics : Pccp. 16: 15068-106. PMID 24958074 DOI: 10.1039/c4cp01572j  1
2014 Coote ML, Lin CY, Zavitsas AA. Inherent and transferable stabilization energies of carbon- and heteroatom-centred radicals on the same relative scale and their applications. Physical Chemistry Chemical Physics : Pccp. 16: 8686-96. PMID 24675783 DOI: 10.1039/c4cp00537f  1
2014 Oehlenschlaeger KK, Mueller JO, Brandt J, Hilf S, Lederer A, Wilhelm M, Graf R, Coote ML, Schmidt FG, Barner-Kowollik C. Adaptable hetero Diels-Alder networks for fast self-healing under mild conditions. Advanced Materials (Deerfield Beach, Fla.). 26: 3561-6. PMID 24659414 DOI: 10.1002/adma.201306258  1
2013 Gryn'ova G, Coote ML. Origin and scope of long-range stabilizing interactions and associated SOMO-HOMO conversion in distonic radical anions. Journal of the American Chemical Society. 135: 15392-403. PMID 24090128 DOI: 10.1021/ja404279f  1
2013 Lee R, Coote ML. New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation. Physical Chemistry Chemical Physics : Pccp. 15: 16428-31. PMID 23949571 DOI: 10.1039/c3cp52863d  1
2013 Ho J, Zheng J, Meana-Pañeda R, Truhlar DG, Ko EJ, Savage GP, Williams CM, Coote ML, Tsanaktsidis J. Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions. The Journal of Organic Chemistry. 78: 6677-87. PMID 23731255 DOI: 10.1021/jo400927y  1
2013 Gryn'ova G, Marshall DL, Blanksby SJ, Coote ML. Switching radical stability by pH-induced orbital conversion. Nature Chemistry. 5: 474-81. PMID 23695628 DOI: 10.1038/nchem.1625  1
2012 Arulmozhiraja S, Coote ML. (1)La and (1)Lb States of Indole and Azaindole: Is Density Functional Theory Inadequate? Journal of Chemical Theory and Computation. 8: 575-84. PMID 26596606 DOI: 10.1021/ct200768b  1
2012 Biegasiewicz KF, Ingalsbe ML, St Denis JD, Gleason JL, Ho J, Coote ML, Savage GP, Priefer R. Evaluation of a chiral cubane-based Schiff base ligand in asymmetric catalysis reactions. Beilstein Journal of Organic Chemistry. 8: 1814-8. PMID 23209516 DOI: 10.3762/bjoc.8.207  1
2012 Heinrich N, Willis AC, Cade IA, Ho J, Coote ML, Banwell MG. Reversible cyclopropane ring-cleavage reactions within etheno-bridged [4.3.1]propelladiene frameworks leading to aza- and oxa-[5.6.5.6]fenestratetraenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 13585-8. PMID 22987604 DOI: 10.1002/chem.201202903  1
2012 Gryn'ova G, Barakat JM, Blinco JP, Bottle SE, Coote ML. Computational design of cyclic nitroxides as efficient redox mediators for dye-sensitized solar cells. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 7582-93. PMID 22532461 DOI: 10.1002/chem.201103598  1
2012 Gryn'ova G, Ingold KU, Coote ML. New insights into the mechanism of amine/nitroxide cycling during the hindered amine light stabilizer inhibited oxidative degradation of polymers. Journal of the American Chemical Society. 134: 12979-88. PMID 22493941 DOI: 10.1021/ja3006379  1
2012 Gordon D, Chen R, Ho J, Coote ML, Chung SH. Rigid body Brownian dynamics as a tool for studying ion channel blockers. The Journal of Physical Chemistry. B. 116: 1933-41. PMID 22257264 DOI: 10.1021/jp210105f  1
2011 Modglin JD, Erdely VK, Lin CY, Coote ML, Poole JS. Hammett correlations in the chemistry of 3-phenylpropyl radicals. The Journal of Physical Chemistry. A. 115: 14687-96. PMID 22148587 DOI: 10.1021/jp209394d  1
2011 Junkers T, Barner-Kowollik C, Coote ML. Revealing model dependencies in "Assessing the RAFT equilibrium constant via model systems: an EPR study". Macromolecular Rapid Communications. 32: 1891-8. PMID 22012923 DOI: 10.1002/marc.201100494  1
2011 Ho J, Coote ML, Easton CJ. Validation of the distal effect of electron-withdrawing groups on the stability of peptide enolates and its exploitation in the controlled stereochemical inversion of amino acid derivatives. The Journal of Organic Chemistry. 76: 5907-14. PMID 21714508 DOI: 10.1021/jo200994z  1
2011 Marshall DL, Christian ML, Gryn'ova G, Coote ML, Barker PJ, Blanksby SJ. Oxidation of 4-substituted TEMPO derivatives reveals modifications at the 1- and 4-positions. Organic & Biomolecular Chemistry. 9: 4936-47. PMID 21597620 DOI: 10.1039/c1ob05037k  1
2011 Arulmozhiraja S, Coote ML, Kitahara Y, Juhász M, Fujii T. Is the bisphenol A biradical formed in the pyrolysis of polycarbonate? The Journal of Physical Chemistry. A. 115: 4874-81. PMID 21517048 DOI: 10.1021/jp1093004  1
2011 Arulmozhiraja S, Coote ML, Lu D, Salem G, Wild SB. Origin of the unusual ultraviolet absorption of Arsenicin A. The Journal of Physical Chemistry. A. 115: 4530-4. PMID 21434669 DOI: 10.1021/jp200956b  1
2011 Modglin JD, Dunham JC, Gibson CW, Lin CY, Coote ML, Poole JS. Computational study of the chemistry of 3-phenylpropyl radicals. The Journal of Physical Chemistry. A. 115: 2431-41. PMID 21355533 DOI: 10.1021/jp112257u  1
2011 Isse AA, Gennaro A, Lin CY, Hodgson JL, Coote ML, Guliashvili T. Mechanism of carbon-halogen bond reductive cleavage in activated alkyl halide initiators relevant to living radical polymerization: theoretical and experimental study. Journal of the American Chemical Society. 133: 6254-64. PMID 21299228 DOI: 10.1021/ja110538b  1
2011 Lin CY, Peh J, Coote ML. Effects of chemical structure on the thermodynamic efficiency of radical chain carriers for organic synthesis. The Journal of Organic Chemistry. 76: 1715-26. PMID 21280598 DOI: 10.1021/jo102368v  1
2011 Isse AA, Lin CY, Coote ML, Gennaro A. Estimation of standard reduction potentials of halogen atoms and alkyl halides. The Journal of Physical Chemistry. B. 115: 678-84. PMID 21186813 DOI: 10.1021/jp109613t  1
2011 Brittain DR, Pandey R, Kumari K, Sharma P, Pandey G, Lal R, Coote ML, Oakeshott JG, Jackson CJ. Competing S(N)2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes. Chemical Communications (Cambridge, England). 47: 976-8. PMID 21082075 DOI: 10.1039/c0cc02925d  1
2011 Gryn'ova G, Hodgson JL, Coote ML. Revising the mechanism of polymer autooxidation. Organic & Biomolecular Chemistry. 9: 480-90. PMID 21072412 DOI: 10.1039/c0ob00596g  1
2011 Farrokhpour H, Mombeini Z, Namazian M, Coote ML. Intermolecular potential energy surface for CS2 dimer. Journal of Computational Chemistry. 32: 797-809. PMID 20941736 DOI: 10.1002/jcc.21658  1
2010 Namazian M, Lin CY, Coote ML. Benchmark Calculations of Absolute Reduction Potential of Ferricinium/Ferrocene Couple in Nonaqueous Solutions. Journal of Chemical Theory and Computation. 6: 2721-5. PMID 26616073 DOI: 10.1021/ct1003252  1
2010 Chan B, Coote ML, Radom L. G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: Modifications to G4 and G4(MP2) for the Treatment of Medium-Sized Radicals. Journal of Chemical Theory and Computation. 6: 2647-53. PMID 26616066 DOI: 10.1021/ct100266u  1
2010 Ho J, Klamt A, Coote ML. Comment on the correct use of continuum solvent models. The Journal of Physical Chemistry. A. 114: 13442-4. PMID 21133342 DOI: 10.1021/jp107136j  1
2010 Ho J, Coote ML, Franco-Pérez M, Gómez-Balderas R. First-principles prediction of the pK(a)s of anti-inflammatory oxicams. The Journal of Physical Chemistry. A. 114: 11992-2003. PMID 20949907 DOI: 10.1021/jp107890p  1
2010 Hodgson JL, Roskop LB, Gordon MS, Lin CY, Coote ML. Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines. The Journal of Physical Chemistry. A. 114: 10458-66. PMID 20812754 DOI: 10.1021/jp1064165  1
2010 Kyne SH, Lin CY, Ryu I, Coote ML, Schiesser CH. First determination of the rate constant for ring-closure of an azahexenoyl radical: 6-aza-7-ethyl-5-hexenoyl Chemical Communications. 46: 6521-6523. PMID 20714539 DOI: 10.1039/c0cc01262a  1
2010 Coote ML, Lin CY, Beckwith AL, Zavitsas AA. A comparison of methods for measuring relative radical stabilities of carbon-centred radicals. Physical Chemistry Chemical Physics : Pccp. 12: 9597-610. PMID 20556274 DOI: 10.1039/c003880f  1
2010 Ho J, Easton CJ, Coote ML. The distal effect of electron-withdrawing groups and hydrogen bonding on the stability of peptide enolates. Journal of the American Chemical Society. 132: 5515-21. PMID 20337444 DOI: 10.1021/ja100996z  1
2009 Ho J, Coote ML. pKa Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures. Journal of Chemical Theory and Computation. 5: 295-306. PMID 26610106 DOI: 10.1021/ct800335v  1
2009 Zare HR, Eslami M, Namazian M, Coote ML. Experimental and theoretical studies of redox reactions of o-chloranil in aqueous solution. The Journal of Physical Chemistry. B. 113: 8080-5. PMID 19453120 DOI: 10.1021/jp8105265  1
2009 Lin CY, Hodgson JL, Namazian M, Coote ML. Comparison of G3 and G4 theories for radical addition and abstraction reactions. The Journal of Physical Chemistry. A. 113: 3690-7. PMID 19309098 DOI: 10.1021/jp900649j  1
2009 Brittain DR, Lin CY, Gilbert AT, Izgorodina EI, Gill PM, Coote ML. The role of exchange in systematic DFT errors for some organic reactions. Physical Chemistry Chemical Physics : Pccp. 11: 1138-42. PMID 19209354 DOI: 10.1039/b818412g  1
2008 Lobachevsky S, Schiesser CH, Lin CY, Coote ML. First-principles prediction of rate coefficients for free-radical cyclization reactions at selenium. The Journal of Physical Chemistry. A. 112: 13622-7. PMID 19053803 DOI: 10.1021/jp806535z  1
2008 Lin CY, Coote ML, Gennaro A, Matyjaszewski K. Ab initio evaluation of the thermodynamic and electrochemical properties of alkyl halides and radicals and their mechanistic implications for atom transfer radical polymerization. Journal of the American Chemical Society. 130: 12762-74. PMID 18761460 DOI: 10.1021/ja8038823  1
2008 Blinco JP, Hodgson JL, Morrow BJ, Walker JR, Will GD, Coote ML, Bottle SE. Experimental and theoretical studies of the redox potentials of cyclic nitroxides. The Journal of Organic Chemistry. 73: 6763-71. PMID 18683980 DOI: 10.1021/jo801099w  1
2008 Tang W, Kwak Y, Braunecker W, Tsarevsky NV, Coote ML, Matyjaszewski K. Understanding atom transfer radical polymerization: effect of ligand and initiator structures on the equilibrium constants. Journal of the American Chemical Society. 130: 10702-13. PMID 18642811 DOI: 10.1021/ja802290a  1
2008 Lin CY, Izgorodina EI, Coote ML. How Accurate Are Approximate Methods for Evaluating Partition Functions for Hindered Internal Rotations? The Journal of Physical Chemistry. A. 112: 1956-1964. PMID 18260658 DOI: 10.1021/jp710341h  1
2008 Namazian M, Zare HR, Coote ML. Determination of the absolute redox potential of Rutin: experimental and theoretical studies. Biophysical Chemistry. 132: 64-8. PMID 17997213 DOI: 10.1016/j.bpc.2007.10.010  1
2007 Hodgson JL, Namazian M, Bottle SE, Coote ML. One-electron oxidation and reduction potentials of nitroxide antioxidants: a theoretical study. The Journal of Physical Chemistry. A. 111: 13595-605. PMID 18052257 DOI: 10.1021/jp074250e  1
2007 Harcourt RD, Schaefer K, Coote ML. Some comments on valence bond representations for the radical exchange reaction X*+R:Y-->X:R+Y*. The Journal of Physical Chemistry. A. 111: 13278-82. PMID 18031026 DOI: 10.1021/jp076864p  0.01
2007 Izgorodina EI, Brittain DR, Hodgson JL, Krenske EH, Lin CY, Namazian M, Coote ML. Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions? The Journal of Physical Chemistry. A. 111: 10754-68. PMID 17887739 DOI: 10.1021/jp075837w  1
2007 Krenske EH, Coote ML. Effects of substituents on the stabilities of phosphonyl radicals and their hydroxyphosphinyl tautomers. The Journal of Physical Chemistry. A. 111: 8229-40. PMID 17661450 DOI: 10.1021/jp072358o  1
2007 Namazian M, Coote ML. Accurate calculation of absolute one-electron redox potentials of some para-quinone derivatives in acetonitrile. The Journal of Physical Chemistry. A. 111: 7227-32. PMID 17625811 DOI: 10.1021/jp0725883  1
2007 Izgorodina EI, Lin CY, Coote ML. Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules. Physical Chemistry Chemical Physics : Pccp. 9: 2507-16. PMID 17508083 DOI: 10.1039/b700938k  1
2006 Chaffey-Millar H, Izgorodina EI, Barner-Kowollik C, Coote ML. Radical Addition to Thioketones:  Computer-Aided Design of Spin Traps for Controlling Free-Radical Polymerization. Journal of Chemical Theory and Computation. 2: 1632-45. PMID 26627034 DOI: 10.1021/ct600128t  1
2006 Coote ML, Easton CJ, Zard SZ. Factors affecting the relative and absolute rates of beta-scission of alkoxythiocarbonyl radicals and alkoxycarbonyl radicals. The Journal of Organic Chemistry. 71: 4996-9. PMID 16776533 DOI: 10.1021/jo0607313  1
2006 Sandala GM, Smith DM, Coote ML, Golding BT, Radom L. Insights into the hydrogen-abstraction reactions of diol dehydratase: relevance to the catalytic mechanism and suicide inactivation. Journal of the American Chemical Society. 128: 3433-44. PMID 16522124 DOI: 10.1021/ja057902q  1
2006 Izgorodina EI, Coote ML. Reliable low-cost theoretical procedures for studying addition-fragmentation in RAFT polymerization. The Journal of Physical Chemistry. A. 110: 2486-92. PMID 16480308 DOI: 10.1021/jp055158q  1
2006 Toy AA, Chaffey-Millar H, Davis TP, Stenzel MH, Izgorodina EI, Coote ML, Barner-Kowollik C. Thioketone spin traps as mediating agents for free radical polymerization processes. Chemical Communications (Cambridge, England). 835-7. PMID 16479283 DOI: 10.1039/b515561d  1
2005 Hodgson JL, Coote ML. Effects of substituents on the stability of phosphoranyl radicals. The Journal of Physical Chemistry. A. 109: 10013-21. PMID 16838919 DOI: 10.1021/jp053535t  1
2005 Izgorodina EI, Coote ML, Radom L. 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. The Journal of Physical Chemistry. A. 109: 7558-66. PMID 16834125 DOI: 10.1021/jp052021r  1
2005 Coote ML. The kinetics of addition and fragmentation in reversible addition fragmentation chain transfer polymerization: An ab initio study. The Journal of Physical Chemistry. A. 109: 1230-9. PMID 16833434 DOI: 10.1021/jp046131u  0.01
2005 Jackson CJ, Liu JW, Coote ML, Ollis DL. The effects of substrate orientation on the mechanism of a phosphotriesterase. Organic & Biomolecular Chemistry. 3: 4343-50. PMID 16327895 DOI: 10.1039/b512399b  1
2005 Hodgson JL, Green KA, Coote ML. Should dithiophosphinate esters function as RAFT agents? Organic Letters. 7: 4581-4. PMID 16209484 DOI: 10.1021/ol0516420  1
2004 Feldermann A, Coote ML, Stenzel MH, Davis TP, Barner-Kowollik C. Consistent experimental and theoretical evidence for long-lived intermediate radicals in living free radical polymerization. Journal of the American Chemical Society. 126: 15915-23. PMID 15571417 DOI: 10.1021/ja046292b  1
2004 Sandala GM, Smith DM, Coote ML, Radom L. Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism. Journal of the American Chemical Society. 126: 12206-7. PMID 15453720 DOI: 10.1021/ja047377f  1
2004 Henry DJ, Coote ML, Gómez-Balderas R, Radom L. Comparison of the kinetics and thermodynamics for methyl radical addition to C=C, C=O, and C=S double bonds. Journal of the American Chemical Society. 126: 1732-40. PMID 14871104 DOI: 10.1021/ja039139a  1
2003 Coote ML, Pross A, Radom L. Variable trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu). Organic Letters. 5: 4689-92. PMID 14627416 DOI: 10.1021/ol035860+  1
2003 Coote ML, Radom L. Ab initio evidence for slow fragmentation in RAFT polymerization. Journal of the American Chemical Society. 125: 1490-1. PMID 12568604 DOI: 10.1021/ja028645h  1
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