Michelle Coote

Computer Aided Chemical Design



227. Gryn'ova, G.; Smith, L.M.; Coote, M.L., Computational Design of pH-Switchable Control Agents for Nitroxide Mediated Polymerization Phys. Chem. Chem. Phys., (2017) in press. http://dx.doi.org/10.1039/C7CP04337F

226. Swann, E.T.; Fernandez, M.; Coote, M.L.; Barnard, A.S., Bias-Free Chemically Diverse Test Sets from Machine Learning ACS Comb. Sci., (2017) in press. http://dx.doi.org/10.1021/acscombsci.7b00087

225. Gardiner, J.; Martinez-Botella, I.; Kohl, T.M.; Moad, G.; Tyrell, J.H.; Coote, M.L.; Tsanaktsidis, J., 4-Halogeno-3,5-dimethyl-1H-pyrazole-1-carbodithioates: versatile RAFT agents with broad applicability Polym. Int., (2017) in press. http://dx.doi.org/10.1002/pi.5423

224. Haworth, N.L.; Wang, Q.; Coote, M.L., Modelling Flexible Molecules in Solution: A pKa Case Study J. Phys. Chem. A, (2017) 121, 5217−5225. http://dx.doi.org/10.1021/acs.jpca.7b04133

223. Yan, Q.; Banwell, M.G.; Coote, M.L.; Lee, R.; Willis, A.C., Establishing the True Structure of the Sorbicillinoid-derived Isolate Rezishanone C by Total Synthesis Chem. Asian J., (2017) 2017, 12, 1480 – 1484. http://dx.doi.org/10.1002/asia.201700456

222. Nothling, M.D.; Ganesan, A.; Condic-Jurkic, K.; Pressly, E.; Davalos, A.; Gotrik, M.; Xiao, Z.; Khoshdel, E.; Hawker, C.J.; O’Mara, M.L.; Coote, M.L.; Connal, L.A., Simple design of an enzyme inspired supported catalyst based on a catalytic triad Chem, (2017) 2, 731-745. http://dx.doi.org/10.1016/j.chempr.2017.04.004

221. Ganesan, A.; Coote, M.L.; Barakat, K., Molecular ‘time-­‐machines’ to unravel key biological events for drug design WIREs Comput. Mol. Sci., (2017) 7, e1306. http://dx.doi.org/10.1002/wcms.1306

220. Swann, E.T.; Coote, M.L.; Barnard, A.S.; Per, M.C., Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol Int. J. Quant. Chem., (2017) 117, e25361. http://dx.doi.org/10.1002/qua.25361

219. Ganesan, A.; Coote, M.L.; Barakat, K., Molecular dynamics-driven drug discovery: Leaping forward with confidence Drug Discov. Today, (2017) 22, 249-269. http://dx.doi.org/doi:10.1016/j.drudis.2016.11.001

218. Gryn'ova, G.; Coote, M.L., Directionality and the Role of Polarization in Electric Field Effects on Radical Stability Aust. J. Chem., (2017) 70, 367-372. http://dx.doi.org/10.1071/CH16579


217. Degirmenci, I.; Coote, M.L., Understanding the Behaviour of Sulfur-Centred Radicals During Polymer Self-healing JOTCSA, (2016) 3, 707-720. http://dx.doi.org/10.18596/jotcsa.287305

216. Mohamed, A.E; Condic-Jurkic, K.; Ahmed, F.H.; Yuan, P.; O'Mara, M.L.; Jackson, C.J.; Coote, M.L., Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F420H2-Dependent Enzymes Biochemistry, (2016) 55, 6908–6918. http://dx.doi.org/10.1021/acs.biochem.6b00683

215. Noble, B.N.; Mater, A.C.; Smith, L.M.; Coote, M.L., The effects of Lewis acid complexation on type I radical photoinitiators and implications for pulsed laser polymerization Polym. Chem., (2016) 7, 6400–6412. http://dx.doi.org/10.1039/c6py01445c

214. Degirmenci, I.; Coote, M.L., Effect of Substituents on the Stability of Sulfur-Centered Radicals J. Phys. Chem. A, (2016) 120, 7398−7403. http://dx.doi.org/10.1021/acs.jpca.6b08223

213. Lee,R; Coote, M.L.; Mechanistic insights into ozone-initiated oxidative degradation of saturated hydrocarbons and polymers Phys. Chem. Chem. Phys., (2016) 18, 24663-24671. http://dx.doi.org/10.1039/C6CP05064F

212. Brandt, J.; Haworth, N.L.; Schmidt, F.G.; Voit, B.; Coote, M.L.; Barner-Kowollik, C.; Lederer, A. Quantitative Analysis of Step-Growth Polymers by Size Exclusion Chromatography ACS Macro Lett., (2016) 5, 1023-1028 http://dx.doi.org/10.1021/acsmacrolett.6b00551

211. Lee, R.; Gryn’ova, G.; Ingold, K.U.; Coote, M.L., 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. Phys. Chem. Chem. Phys., (2016) 18, 23673-23679. http://dx.doi.org/10.1039/C6CP04670C

210. Qui, S.; Lee, R.; Zhu, B.; Coote, M.L.; Zhao, X.; Jiang, Z., Highly Enantio- and Diastereo-selective [4+2] Cycloaddition of 5H-oxazol-4-ones with N-Maleimides J. Org. Chem., (2016) 81, 8061-8069. http://dx.doi.org/10.1021/acs.joc.6b01451

209. Zhang, L.; Vogel, Y.B.; Noble, B.B.; Gonçales, V.R.; Darwish, N.; Le Brun, A.; Gooding, J.J.; Wallace, G.G.; Coote, M.L; Ciampi, S. TEMPO monolayers on Si(100) electrodes; electrostatic effects by the electrolyte and semiconductor space-charge on the electroactivity of a persistent radical J. Am. Chem. Soc., (2016) 38, 9611–9619. http://dx.doi.org/10.1021/jacs.6b04788

208. Zhu, B.; Qiu,S.; Li, J.; Coote, M.L.; Lee, R.; Jiang, Z., Asymmetric [4 + 2] annulation of 5H-thiazol-4-ones with a chiral dipeptide-based Brønsted base catalyst Chem. Sci., (2016) 7, 6060-6067. http://dx.doi.org/10.1039/c6sc02039a

207. Pahnke, K.; Haworth, N.L.; Brandt, J.; Paulmann, U.; Richter, C.; Schmidt, F.G.; Lederer, A.; Coote, M.L.; Barner-Kowollik, C., A mild, efficient and catalyst-free thermoreversible ligation system based on dithiooxalates Polym. Chem., (2016) 7, 3244–3250. http://dx.doi.org/10.1039/c6py00470a

206. Lee, R.; Coote, M.L., Theoretical Investigation of Oxidative Cleavage of Cholesterol by Dual O2 Activation and Sulfide Reduction Aust. J. Chem., (2016) 69, 933-942. http://dx.doi.org/10.1071/CH16093

205. Chen, R.; Lu, D.; Xie, Z.; Feng, J.; Jia, Z.; Ho, J.; Coote, M.L.; Wu, Y.; Monteiro, M.J.; Chung, S.-H. Peptidomimetic Star Polymers for Targeting Biological Ion Channels PLoS ONE, (2016) 11(3): e0152169. http://dx.doi.org/10.1371/journal.pone.0152169

204. Zavitsas, A.A.; Coote, M.L., Using inherent radical stabilization energies to predict unknown enthalpies of formation and associated bond dissociation energies of complex molecules Tetrahedron, (2016) 72, 7749-7756. http://dx.doi.org/10.1016/j.tet.2016.03.015

203. Degirmenci, I.; Coote, M.L., Comparison of Thiyl, Alkoxyl, and Alkyl Radical Addition to Double Bonds: The Unusual Contrasting Behavior of Sulfur and Oxygen Radical Chemistry J Phys. Chem. A, (2016) 120, 1750-1755. http://dx.doi.org/10.1021/acs.jpca.6b00538

202. Mabbitt, P.D.; Correy, G.J.; Meirelles, T.; Fraser, N.J.; Coote, M.L.; Jackson, C.J., Conformational disorganization within the active site of a recently evolved organophosphate hydrolase limits its catalytic efficiency Biochemistry, (2016) 55, 1408-1417. http://dx.doi.org/10.1021/acs.biochem.5b01322

201. Maximiano, P.; Mendonça, P.V.; Costa, J.R.C; Haworth, N.L.; Serra, A.C.; Guliashvili, T.; Coote, M.L.; Coelho, J.F.J., Ambient temperature transition metal-free dissociative electron transfer reversible addition-fragmentation chain transfer polymerization (DET-RAFT) of methacrylates, acrylates and styrene Macromolecules, (2016) 49, 1597-1604. http://dx.doi.org/10.1021/acs.macromol.5b02647

200. Aragonès, A.C.; Haworth, N.L.; Darwish, N.; Ciampi, S.; Bloomfield, N.J.; Wallace, G.G.; Diez-Perez, I.; Coote, M.L., Electrostatic catalysis of a Diels-Alder reaction Nature, (2016) 531, 88-91. http://dx.doi.org/10.1038/nature16989

199. Abreu, C.M.R.; Mendonça, P.V.; Serra, A.C.; Noble, B.B.; Guliashvili, T.; Nicolas, J.; Coote, M.L.; Coelho, J.F.J., Nitroxide-Mediated Polymerization of Vinyl Chloride at Low Temperature: Kinetic and Computational Studies Macromolecules, (2016) 49, 490-498. http://dx.doi.org/10.1021/acs.macromol.5b02017

198. Mohamed, A. E.; Ahmed, F.H.; Arulmozhiraja, S.; Lin, C.Y.; Taylor, M.C.; Krausz, E.R.; Jackson, C.J.; Coote, M.L., Protonation state of F420H2 in the prodrug-activating deazaflavin dependent nitroreductase (Ddn) from Mycobacterium tuberculosis Mol. Biosyst., (2016) 12, 1110-1113. http://dx.doi.org/10.1039/C6MB00033A

197. Nakamura, Y.; Lee, R. Coote, M.L; Yamago, S., Termination mechanism of the radical polymerization of acrylates: Elucidation of the reactivity of polymer-end and mid-chain radicals Macromol. Rapid Commun., (2016) 37, 506-513. http://dx.doi.org/10.1002/marc.201500677

196. Zhu, B.; Lee, R.; Li, J.; Ye, X.; Hong, S.-N.; Qiu, S.; Coote, M.L.; Jiang, Z., Turning Chemoselective Switch in Asymmetric Organocatalysis of 5H-oxazol-4-ones and N-Itaconimides towards Tandem Conjugate Addition−Protonation or [4+2] Cycloaddition Angew. Chem., (2016) 55, 1299-1303. http://dx.doi.org/10.1002/anie.201507796

195. Pahnke, K.; Brandt, J.; Gryn’ova, G.; Lin, C.Y.; Altintas, O.; Schmidt, F.G.; Lederer, A.; Coote, M.L.; Barner-Kowollik, C., Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave Angew. Chem., (2016) 55, 1514-1518. http://dx.doi.org/10.1002/anie.201508531

194. Frick, E.; Schweigert, C.; Noble, B.B.; Ernst, H.A.; Lauer, A.; Liang, Y.; Voll, D.; Coote, M.L.; Unterreiner, A.-N.; Barner-Kowollik, C. Towards a Quantitative Description of Radical Photoinitiator Structure-Reactivity Correlations Macromolecules, (2016) 49, 80-89. http://dx.doi.org/10.1021/acs.macromol.5b02336


193. Arulmozhiraja, S.; Coote, M.L.; Hasegawa, J.-y. Electronic Structure of Azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study J. Chem. Phys., (2015) 143, 204304. http://dx.doi.org/10.1063/1.4935578

192. Gryn'ova, G.; Coote, M.L.; Corminboeuf, C., Theory And Practice Of Uncommon Molecular Electronic Configurations WIREs Comput. Mol. Sci., (2015) 5, 440-459. http://dx.doi.org/10.1002/wcms.1233

191. Noble, B.B.; Coote, M.L., Mechanistic Perspectives on Stereocontrol in Lewis Acid-Mediated Radical Polymerization: Lessons from Small-Molecule Synthesis Adv. Phys. Org. Chem., (2015) 49, 189-258. http://dx.doi.org//10.1016/bs.apoc.2015.07.002

190. Lederhose,P.; Haworth,N.L.; Thomas,K.; Bottle,S.E.; Coote,M.L.; Barner-Kowollik, C.; Blinco, J.P., Design of Redox/Radical Sensing Molecules via Nitrile Imine-2 Mediated Tetrazole-ene Cycloaddition (NITEC) J. Org. Chem., (2015) 80, 8009-8017. http://dx.doi.org//10.1021/acs.joc.5b01088

189. Klinska, M.; Smith, L. M.; Gryn’ova, G.; Banwell, M. G.; Coote, M. L., Experimental Demonstration of pH-Dependent Electrostatic Catalysis of Radical Reactions Chem. Sci., (2015) 6, 5623–5627. http://dx.doi.org/10.1039/C5SC01307K

188. Ho J., Coote M.L., Cramer C.J., Truhlar D.G., Theoretical Calculation of Reduction Potentials In Organic Electrochemistry, 5th edition, O. Hammerich and B. Speiser, Eds., Taylor and Francis Group 2015, pp.229-259.

187. Noble, B.B.; Coote, M.L., Effects of ionization on tacticity and propagation kinetics in methacrylic acid polymerization In Controlled Radical Polymerization: Mechanisms, Matyjaszewski, K.; Sumerlin, B.S.; Tsarevsky, N.V.; Chiefari, J., Eds., American Chemical Society Publications, United States 2015, pp. 51-72. http://dx.doi.org/10.1021/bk-2015-1187.ch003

186. Ciampi, S.; Eggers, P.K.; Haworth, N.L.; Darwish, N.; Wagner, P.; Coote, M.L.; Wallace, G.G.; Raston, C.L., Decoloration rates of a photomerocyanine dye as a visual probe into hydrogen bonding interactions Chem. Commun., (2015) 51, 4815-4818. http://dx.doi.org/10.1039/C4CC09857A

185. Lu, D.; Arulmozhiraja, S.; Coote, M.L.; Rae, A.D.; Salem, G.; Willis, A.C.; Wild, S.B., Benhenda S., Breitenbach, V.L., de The, H., Zhai, X., Hogg, P.J., Dilda, P.J. Sulfur Derivatives of the Natural Polyarsenical Arsenicin A: Biologically Active, Organometallic Arsenic–Sulfur Cages Related to the Minerals Realgar and Uzonite Organometallics, (2015) 34, 829-840. http://dx.doi.org/10.1021/om500829y

184. Hancock, A.N.; Lobachevsky, S.; Haworth, N.L.; Coote, M.L.; Schiesser, C.H., The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: an experimental and computational study Org. Biol. Chem., (2015) 13, 2310-2316. http://dx.doi.org/10.1039/C4OB02434F

183. Pahnke, K.; Brandt, J.; Gryn’ova, G.; Lindner, P.; Schweins, R.; Schmidt, F.G.; Lederer, A.; Coote, M.L.; Barner-Kowollik, C., Entropy Driven Chain Effects on Ligation Chemistry Chemical Science, (2015) 6, 1061-1074. http://dx.doi.org/10.1039/c4sc02908a

182. Marshall, D.L.; Gryn'ova, G.; Coote, M.L.; Barker, P.J.; Blanksby, S.J. Experimental evidence for competitive N-O and O-C bond homolysis in gas-phase alkoxyamines Int. J. Mass Spec., (2015), 378, 38-47. http://dx.doi.org/10.1016/j.ijms.2014.06.030

181. Stoutenburg, E.G.; Gryn'ova, G.; Coote, M.L.; Priefer, R., Chemical shift and coupling constant analysis of dibenzyloxy disulfides Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2015) 136, 1924-1931. http://dx.doi.org/10.1016/j.saa.2014.10.109


180. Marenich A.V., Ho J., Coote M.L., Cramer C.J., Truhlar D. G., Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials Phys. Chem. Chem. Phys., (2014), 16, 15068-15106. http://dx.doi.org/10.1039/c4cp01572j

179. Anderson, P.; Petit, A.; Ho, J.; Mitoraj, M.P.; Coote, M.L.; Danovich, D.; Shaik, S.; Braida, B.; Ess, D.H. Protonated Alcohols Are Examples of Complete Charge-Shift Bonds J. Org. Chem., (2014), 79, 9998-10001. http://dx.doi.org/10.1021/jo501549q

178. Chen, R.; Gryn'ova, G.; Wu, Y.-L.; Coote, M.L.; Chung, S.-H. Mechanisms and energetics of potassium channel block by local anesthetics and antifungal agents Biochemistry, (2014), 53, 6786-6792. http://dx.doi.org/10.1021/bi5009408

177. Bloch, W.M.; Burgun, A.; Coghlan, C.J.; Lee, R.; Coote, M.L.; Doonan, C.J.; Sumby, C.J. Capturing Snapshots of Inorganic Chemistry in Metal-Organic Frameworks Nature Chem., (2014), 6, 906-912. http://dx.doi.org/10.1038/nchem.2045

176. Noble B. B., Smith L. M., Coote M.L., The Effect of LiNTf2 on the Propagation Rate Coefficient of Methyl Methacrylate Polym. Chem., (2014), 5, 4974-4983. http://dx.doi.org/10.1039/c4py00190g

175. Coote M.L., Lin, C.Y., Zavitsas, A.A., Inherent and Transferable Stabilization Energies of Carbon- and Heteroatom-centred Radicals on the Same Relative Scale and Their Applications Phys. Chem. Chem. Phys., (2014), 16, 8686-8696. http://dx.doi.org/10.1039/C4CP00537F

174. Oehlenschlaeger, K. K.; Mueller, J. O.; Brandt, J.; Hilf, S.; Lederer, A.; Wilhelm, M.; Graf, R.; Coote, M. L.; Schmidt, F. G.; Barner-Kowollik, C. Adaptable Hetero Diels-Alder Networks for Fast Self-Healing under Mild Conditions Adv. Mater. (2014), 26, 3561-3566. http://dx.doi.org/10.1002/adma.201306258

173. Paine, M. R. L.; Gryn'ova, G.; Coote, M. L.; Barker, P. J.; Blanksby, S. J. Desorption Electrospray Ionisation Mass Spectrometry Of Stabilised Polyesters Reveals Activation Of Hindered Amine Light Stabilisers Polym. Degrad. Stab. (2014) 99, 223-232. http://dx.doi.org/10.1016/j.polymdegradstab.2013.10.026

172. Barner-Kowollik C., Beuermann S., Buback M., Castignolles P., Charleux B., Coote M.L., Hutchinson R.A., Junkers T., Lacik I., Russell G.T., Stach M., and van Herk A.M. Critically Evaluated Rate Coefficients in Radical Polymerization - 7. Secondary-Radical Propagation Rate Coefficients for Methyl Acrylate in Bulk Polym. Chem. (2014), 5, 204-212. http://dx.doi.org/10.1039/C3PY00774J


171. Altintas O., Riazi K., Lee R., Lin C.Y., Coote M.L., Wilhelm M., Barner-Kowollik C. RAFT-based Polystyrene and Polyacrylate Melts under Thermal and Mechanical Stress Macromolecules (2013), 46, 8079-8091. http://pubs.acs.org/doi/abs/10.1021/ma401749h

170. Gryn'ova G., Coote M.L. Origin and scope of long-range stabilizing interactions and associated SOMO-HOMO conversion in distonic radical anions J. Am. Chem. Soc. (2013), 135, 15392-15403. http://pubs.acs.org/doi/abs/10.1021/ja404279f

169. Lee R., Coote M.L. New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation Phys. Chem. Chem. Phys. (2013), 15, 16428-16431. http://dx.doi.org/10.1039/C3CP52863D

168. Ho J., Zheng J., Meana-Pañed R., Truhlar D.G., Ko E.J., Savage G.P., Williams C.M., Coote M.L., and Tsanaktsidis J. Insights into the utility of chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions J. Org. Chem. (2013), 78, 6677-6687. http://dx.doi.org/10.1021/jo400927y

167. Oehlenschlaeger K.K., Guimard N.K., Brandt J., Mueller J.O., Lin C.Y., Hilf S., Lederer A., Coote M.L., Schmidt F.G., and Barner-Kowollik C. Fast and Catalyst-Free Hetero-Diels-Alder Chemistry for on Demand Cyclable Bonding/Debonding Materials Polym. Chem. (2013), 4, 4348-4355. http://dx.doi.org/10.1039/C3PY00476G

166. Gryn'ova G., Lin C.Y. and Coote M.L. Which Side-Reactions Compromise Nitroxide Mediated Polymerization? Polym. Chem. (2013), 4, 3744-3754. http://dx.doi.org/10.1039/C3PY00534H

165. Smith L.M. and Coote M.L. Effect of temperature and solvent on polymer tacticity in the free-radical polymerization of styrene and methyl methacrylate J. Polym. Sci. Part A: Polym. Chem. (2013), 51, 3351-3358. http://dx.doi.org/10.1002/pola.26745

164. Noble B.B. and Coote M.L. First Principles Modelling of Free-Radical Polymerization Kinetics Int. Rev. Phys. Chem. (2013), 32, 467-512. http://dx.doi.org/10.1080/0144235X.2013.797277

163. Guimard N.K., Ho J., Brandt J., Lin C.Y., Namazian M., Mueller J.O., Oehlenschlager K.K., Hilf S., Lederer A., Schmidt F.G., Coote M.L., and Barner-Kowollik C. Harnessing Entropy to Direct the Bonding/Debonding of Polymer Systems Based on Reversible Chemistry Chem. Sci. (2013), 4, 2752-2759. http://dx.doi.org/10.1039/c3sc50642h

162. Gryn'ova G., Marshall D.L., Blanksby S.J. and Coote M.L. Switching Radical Stability By pH-Induced Orbital Conversion Nature Chem.(2013), 5, 474-481. http://dx.doi.org/10.1038/NCHEM.1625

161. Aitken H., Horvat S., Coote M.L., Lin C.Y. and Schiesser C. Rate Coefficients For Intramolecular Homolytic Substitution Of Oxyacyl Radicals At Sulfur Aust. J. Chem. (2013), 66, 323-329. http://dx.doi.org/10.1071/CH12477

160. Gryn'ova, G., Guliashvili T., Matyjaszewski K., and Coote M.L. Computational Evaluation of Sulphonyl Radical as a Universal Leaving Group for RAFT Polymerisation Aust. J. Chem. (2013), 66, 308-313. http://dx.doi.org/10.1071/CH12452

159. Pasfield L.A., de la Cruz L., Ho J., Coote M.L., Otting G., and McLeod M.D. Synthesis of (±)-Panduratin A and Related Natural Products Using the High Pressure Dies-Alder Reaction Asian J. Org. Chem. (2013), 2, 60-63. http://dx.doi.org/10.1002/ajoc.201200171


158. Biegasiewicz K.F., Ingalsbe M.L., St. Denis J.D., Gleason J.L., Ho J., Coote M.L., Savage G.P., Priefer R. Evaluation of a chiral cubane-based Schiff base ligand in asymmetric catalysis reactions Beil. J. Org. Chem., (2012) 8, 1814-1818. http://dx.doi.org/10.3762/bjoc.8.207

157. Heinrich N., Willis A.C., Cade I.A., Ho J., Coote M.L., and Banwell M.G., Reversible Cyclopropane Ring-Cleavage Reactions within Etheno-Bridged [5.3.1]Propelladiene Frameworks Leading to Aza- and Oxa- []Fenestratetraenes Chem. Eur. J., (2012), 18, 13585-13588. http://dx.doi.org/10.1002/chem.201202903

156. Sanders G.C., Duchateau R., Lin C.Y., Coote M.L., Heuts J.P.A. End-Functional Styrene-Maleic Anhydride Copolymers via Catalytic Chain Transfer Polymerization Macromolecules, (2012), 45, 5923-5933. http://dx.doi.org/10.1021/ma301161u

155. Gryn'ova G., Ingold K.U., Coote M.L., New Insights into the Mechanism of Amine/Nitroxide Cycling during the Hindered Amine Light Stabilizer Inhibited Oxidative Degradation of Polymers J. Am. Chem. Soc., (2012), 134, 12979-12988. http://dx.doi.org/10.1021/ja3006379

154. Namazian M., Zare H.R., Coote M.L., Theoretical Study of the Oxidation Mechanism of Hematoxylin in Aqueous Solution Aust. J. Chem. (2012), 65, 486-489 http://dx.doi.org/10.1071/CH12019

153. Filippov A.N., Chernikova E.V., Golubev V.B., Gryn'ova G., Lin C.Y., Coote M.L., Use of spin trap technique for kinetic investigation of elementary steps of RAFT-polymerization, In Nitroxides - Theory, Experiment and Applications, Kokorin A.I., Ed., InTech:Rijeka, Croatia (2012), Chapter 15, pp.407-436. (ISBN: 978-953-51-0722-4) fulltext

152. Coote M.L. Radical Reactivity by Computation and Experiment In: Matyjaszewski K and Möller M (eds.) Polymer Science: A Comprehensive Reference,Vol 3, pp. 3-58. Amsterdam: Elsevier BV.

151. Gryn'ova G., Barakat J.M., Blinco J.P., Bottle S.E., Coote M.L. Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells Chem. Eur. J. (2012), 18, 7582-7593. http://dx.doi.org/10.1002/chem.201103598

150. Degirmenci I., Noble B.B., Lin C.Y., Coote M.L. The Mechanism of Stereoregulation in Free-Radical Polymerization of Bulky Methacrylates In Progress in Controlled Radical Polymerization: Mechanisms and Techniques, ACS Symposium Series, Vol. 1100, Matyjaszewski, K., Sumerlin, B.S., Tsarevsky, N.V., Eds., American Chemical Society 2012, Chapter 2, pp 15-32 (ISBN13: 9780841226999 eISBN: 9780841227002) http://pubs.acs.org/doi/abs/10.1021/bk-2012-1100.ch002

149. Abreu C.M.R., Mendonca P.V., Serra A.C., Coelho J.F.J., Popov A.V., Gryn'ova G., Coote M.L., Guliashvili T. Reversible addition-fragmentation chain transfer polymerization of vinyl chloride Macromolecules (2012), 45, 2200-2208.

148. Coote M.L. Ab Initio Kinetic Modeling of Free-Radical Polymerization in Rate Constant Calculation of Thermal Reactions: Methods and Applications ed. Herbert DaCosta (Wiley, New York), (2012), ISBN: 978-0-470-58230-5. pp. 283-304.

147. Lu D., Coote M.L., Ho J., Kilah N.L., Lin C.-Y., Salem G., Weir M.L., Willis A.C., Wild S.B. Synthesis and Resolution of (±)-Arsenicin A: A Natural Adamantane-Type Tetraarsenical Possessing Strong Anti-Acute Promelocytic Leukemia (APL) Cell Line Activity, Organometallics (2012), 31, 1808-1816. http://dx.doi.org/10.1021/om201180d

146. Arulmozhiraja S., Coote M.L., 1La and 1Lb States of Indole and Azaindole: Is Density Functional Theory inadequate? J. Chem. Theory Comput. (2012), 8(2), 575-584. http://dx.doi.org/10.1021/ct200768b

145. Gordon D., Chen R., Ho J., Coote M.L., Chung S.-H. Rigid body Brownian dynamics as a tool for studying ion channel blockers J. Phys. Chem. B (2012), 116(6), 1933-1941. http://dx.doi.org/10.1021/jp210105f

144. Zhou J., Guimard N.K., Inglis A.J., Namazian M., Lin C.Y., Coote M.L., Spyrou E., Hilf S., Schmidt F.G., Barner-Kowollik C. Thermally Reversible Diels-Alder Based Polymerization: An Experimental and Theoretical Assessment Polym. Chem. (2012), 3, 628-639. http://dx.doi.org/10.1039/c1py00356a

143. Aitken H.M., Horvat S.M., Schiesser C.H., Lin C.Y., Coote M.L. Rate Coefficients For Intramolecular Homolytic Substitution Of Oxyacyl Radicals At Selenium Int. J. Chem. Kinet. (2012), 44, 51-58. http://dx.doi.org/10.1002/kin.20604


142. Modglin II.J.D., Hayes V., Lin C.Y., Coote M.L., Poole J.S. Hammett Correlations in the Chemistry of 3-Phenylpropyl Radicals J. Phys. Chem. A (2011), 115, 14687-14696. http://dx.doi.org/10.1021/jp209394d

141. Lin C.Y., Marque S.R.A., Matyjaszewski K., Coote M.L. Linear-Free Energy Relationships for Modeling Structure-Reactivity Trends in Controlled Radical Polymerization Macromolecules (2011), 44, 7568-7583. http://dx.doi.org/10.1021/ma2014996

140. Junkers T., Barner-Kowollik C., Coote M.L. Revealing Model Dependencies in "Assessing the RAFT Equilibrium Constant via Model Systems: An EPR Study Macromol. Rapid Commun. (2011), 32, 1891-1898. http://dx.doi.org/10.1002/marc.201100494

139. Golubev V.B., Filippov A.N., Chernikova E.V., Coote M.L., Lin C.Y., Gryn'ova G. The Use of Spin Traps for the Kinetic Investigation of Elementary Events of Pseudoliving Radical Reversible Addition Fragmentation Chain Transfer Polymerization Polymer Science Ser. C, (2011), 53, 14-26. http://dx.doi.org/10.1134/S1811238211040023
(Original Russian Text: V.B. Golubev, A.N. Filippov, E.V. Chernikova, M.L. Coote, C.Y. Lin, G. Gryn'ova, published in Vysokomolekulyarnye Soedineniya, Ser. C, (2011), 53(7), 1180-1193.)

138. Yuriev E., Coote M.L. Molecular Modelling: Advances in Biomolecular and Materials Modelling Aust. J. Chem. (2011),64,885-886. http://dx.doi.org/10.1071/CH11232

137. Ho J., Coote M.L., Easton C. J. 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 J. Org. Chem. (2011), 76, 5907-5914. http://dx.doi.org/10.1021/jo200994z

136. Coote M.L., Lin C.Y. Computational Methods for Modelling Free-Radical Polymerisation In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology ed. J. R. Reimers, Wiley (2011),ISBN-13:9780470487884. pp. 435-474.

135. Ho J., Coote M.L. First Principles Prediction of Acidities in the Gas and Solution Phase WIREs Comput. Mol. Sci. (2011), 1, 649-660. http://dx.doi.org/10.1002/wcms.43

134. Marshall D.L., Christian M., Gryn'ova G., Coote M.L., Barker P.J., Blanksby S.J. Oxidation of 4-substituted TEMPO derivatives reveals selective modifications at the 1- and 4-positions Org. Biol. Chem. (2011), 9, 4936-4947 http://dx.doi.org/10.1039/C1OB05037K

133. Lin C.Y., Coote M.L. An Ab Initio Investigation of the Chain Length Dependence of the Addition-Fragmentation Equilibria in RAFT Polymerization Aust. J. Chem. (2011), 64, 747-756. http://dx.doi.org/10.1071/CH11069

132. Arulmozhiraja, S., Coote, M.L., Kitahara, Y., Juhász, M Fujii, T. Is Bisphenol A Biradical Formed in the Pyrolysis of Polycarbonate? J. Phys. Chem. A(2011), 115 (19), 4874-4881 http://dx.doi.org/10.1021/jp1093004

131. Ho J., Coote M.L., Easton C.J. The distal effect of N-electron-withdrawing groups on the stability of peptide carbon radicals Aust. J. Chem. (2011), 64, 403-408. http://dx.doi.org/10.1071/CH11003

130. Arulmozhiraja S., Coote M.L., Lu D., Salem G., Wild S.B. Origin of the unusual UV absorption of Arsenicin A J. Phys. Chem. A (2011), 115, 4530-4534. http://dx.doi.org/10.1021/jp200956b

129. Isse A.A., Gennaro A., Lin C.Y., Hodgson J.L., Coote M.C., Guliashvili T. Mechanism of Carbon-Halogen Bond Reductive Cleavage in Activated Alkyl Halide Initiators Relevant to Living Radical Polymerization: Theoretical and Experimental Study J. Am. Chem. Soc. (2011), 133, 6254-6264. http://dx.doi.org/10.1021/ja110538b

128. Modglin II J.D., Dunham J.C., Gibson C.W., Lin C.Y., Coote M.L., Poole J.S. A Computational Study of the Chemistry of 3-Phenylpropyl Radicals J. Phys. Chem A (2011), 115(11), 2431-2441. http://dx.doi.org/10.1021/jp112257u

127. Lin C.Y., Peh J., Coote M.L., Effects of Chemical Structure on the Thermodynamic Efficiency of Radical Chain Carriers for Organic Synthesis J. Org. Chem. (2011), 76(6), 1715-1726. http://dx.doi.org/10.1021/jo102368v

126. Farrokhpour H., Mombeini Z., Namazian M., Coote M.L. Intermolecular Potential Energy Surface for CS2 Dimer J. Comp. Chem. (2011), 32(5), 797-809. http://dx.doi.org/10.1002/jcc.21658

125. Isse A.A., Lin C.Y., Coote M.L., Gennaro A. Estimation of standard reduction potentials of halogen atoms and alkyl halides. J. Phys. Chem. B (2011), 115(4), 678-684. http://dx.doi.org/10.1021/jp109613t

124. Gryn'ova G., Hodgson J.L., Coote M.L. Revising the mechanism of polymer autooxidation. Org. Biomol. Chem. (2011), 9(2), 480-490. http://dx.doi.org/10.1039/C0OB00596G

123. Brittain D.R.B., Pandey R., Kumari K., Sharma P., Pandey G., Lal R., Coote M.L., Oakeshott J.G., Jackson C.J. Competing SN2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes. Chem. Commun. (2011), 47(3), 976-978. http://dx.doi.org/10.1039/C0CC02925D


122. Ho J., Klamt A., Coote M.L. Comment on the correct use of continuum solvent models. J. Phys. Chem. A (2010), 114(51), 13442–13444. http://dx.doi.org/10.1021/jp107136j

121. Chan B., Coote M.L., 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. J. Chem. Theory Comput. (2010), 6(9), 2647-2653. http://dx.doi.org/10.1021/ct100266u

120. Chernikova E., Golubev V., Filippov A., Lin C.Y., Coote M.L. Use of spin traps to measure the addition and fragmentation rate coefficients of small molecule RAFT-adduct radicals. Polym. Chem. (2010), 1(9), 1437-1440. http://dx.doi.org/10.1039/c0py00245c

119. Coote M.L., Lin C.Y., Beckwith A.L.J., Zavitsas A.A. A comparison of methods for measuring relative radical stabilities of carbon-centred radicals. Phys. Chem. Chem. Phys. (2010), 12(33), 9597-9610. http://dx.doi.org/10.1039/c003880f

118. Coote M.L., Lin C.-Y., Zipse H. The stability of carbon-centered radicals. In Carbon-Centered Free Radicals and Radical Cations: Structure, Reactivity and Dynamics. Forbes M.D.E., ed. John Wiley & Sons, Inc.: New Jersey (2010), pp. 83-104.

117. Coote M.L., Namazian M., Wild S.B. A computational study of the radical ring-opening polymerization of diphosphetanes. Aust. J. Chem. (2010), 63(8), 1189-1194. http://dx.doi.org/10.1071/CH10085

116. Ho J., Coote M.L. A universal approach for continuum solvent pKa calculations: are we there yet? Theor. Chem. Acc. (2010), 125(1 - 2), 3 - 21. http://dx.doi.org/10.1007/s00214-009-0667-0

115. Ho J., Coote M.L., Franco-Pérez M., Gómez-Balderas R. First-principles prediction of the pKas of anti-inflammatory oxicams. J. Phys. Chem. A (2010), 114(44), 11992-12003. http://dx.doi.org/10.1021/jp107890p

114. Ho J., Easton C.J., Coote M.L. The distal effect of electron-withdrawing groups and hydrogen bonding on the stability of peptide enolates. J. Am. Chem. Soc. (2010), 132(15), 5515 - 5521. http://dx.doi.org/10.1021/ja100996z

113. Hodgson J.L., Coote M.L. Clarifying the mechanism of the Denisov cycle: how do hindered amine light stabilizers protect polymer coatings from photo-oxidative degradation? Macromolecules (2010), 43(10), 4573 - 4583. http://dx.doi.org/10.1021/ma100453d

112. Hodgson J.L., Lin C.Y., Coote M.L., Marque S.R.A., Matyjaszewski K. Linear free-energy relationships for the alkyl radical affinities of nitroxides: a theoretical study. Macromolecules (2010), 43(8), 3728 - 3743. http://dx.doi.org/10.1021/ma100287w

111. Hodgson J.L., Roskop L.B., Gordon M.S., Lin C.Y., Coote M.L. Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines. J. Phys. Chem. A (2010), 114(38), 10458-10466. http://dx.doi.org/10.1021/jp1064165

110. Kyne S.H., Lin C.Y., Ryu I., Coote M.L., Schiesser C.H. First determination of the rate constant for ring-closure of an azahexenoyl radical: 6-aza-7-ethyl-5-hexenoyl. Chem. Commun. (2010), 46(35), 6521-6523. http://dx.doi.org/10.1039/c0cc01262a

109. Lin C.Y., Izgorodina E.I., Coote M.L. First principles prediction of the propagation rate coefficients of acrylic and vinyl esters: are we there yet? Macromolecules (2010), 43(1), 553 - 560. http://dx.doi.org/10.1021/ma902049g

108. Namazian M., Lin C.Y., Coote M.L. Benchmark calculations of absolute reduction potential of ferricinium/ferrocene couple in nonaqueous solutions. J. Chem. Theory Comput. (2010), 6(9), 2721-2725. http://dx.doi.org/10.1021/ct1003252


107. Brittain D.R.B, Lin C.Y., Gilbert A.T.B., Izgorodina E.I., Gill P.M.W., Coote M.L. The role of exchange in systematic DFT errors for some organic reactions. Phys. Chem. Chem. Phys. (2009), 11(8), 1138-1142. http://dx.doi.org/10.1039/b818412g

106. Coote M.L. Quantum-chemical modeling of free-radical polymerization. Macromol. Theory Simul. (2009), 18(7-8), 388-400. http://dx.doi.org/10.1002/mats.200900050

105. Ho J., Coote M.L. pKa Calculation of some biologically important carbon acids - an assessment of contemporary theoretical procedures. J. Chem. Theory Comput. (2009), 5(2), 295-306. http://dx.doi.org/10.1021/ct800335v

104. Lin C.Y., Coote M.L. How well can theory predict addition-fragmentation equilibrium constants in RAFT polymerization? Aust. J. Chem. (2009), 62(11), 1479-1483. http://dx.doi.org/10.1071/CH09269

103. Lin C.Y., Hodgson J.L., Namazian M., Coote M.L. Comparison of G3 and G4 theories for radical addition and abstraction reactions. J. Phys. Chem. A (2009), 113(15), 3690-3697. http://dx.doi.org/10.1021/jp900649j

102. Namazian M., Coote M.L. Gas-phase acidity, bond dissociation energy and enthalpy of formation of fluorine-substituted benzenes: a theoretical study. J. Fluorine Chem. (2009), 130(7), 621-628. http://dx.doi.org/10.1016/j.jfluchem.2009.04.003

101. Namazian M., Coote M.L. Proton-transfer tautomerism and enthalpies of formation of some isoquinoline derivatives. J. Chem. Thermodyn. (2009), 41(12), 1446-1448. http://dx.doi.org/10.1016/j.jct.2009.06.027/

100. Nebhani L., Sinnwell S., Lin C.Y., Coote M.L., Stenzel M.H., Barner-Kowollik C. Strongly electron deficient sulfonyldithioformate based RAFT agents for hetero Diels-Alder conjugation: computational design and experimental evaluation. J. Polym. Sci., Part A: Polym. Chem. (2009), 47(22), 6053-6071. http://dx.doi.org/10.1002/pola.23647

99. Zare H.R., Eslami M., Namazian M., Coote M.L. Experimental and theoretical studies of redox reactions of o-chloranil in aqueous solution. J. Phys. Chem. B (2009), 113(23), 8080-8085. http://dx.doi.org/10.1021/jp8105265

98. Zare H.R., Namazian M., Coote M.L. Experimental and theoretical studies of electrochemical characteristics of 3,4-dihydroxyphenylacetic acid (DOPAC). Electrochim. Acta (2009), 54(23),5353-5357.http://dx.doi.org/10.1016/j.electacta.2009.04.012


97. Blinco J.P., Hodgson J.L., Morrow B.J., Walker J.R., Will G.D., Coote M.L., Bottle S.E. Experimental and theoretical studies of the redox potentials of cyclic nitroxides. J. Org. Chem. (2008), 73(17), 6763-6771. http://dx.doi.org/10.1021/jo801099w

96. Coote M.L., Dickerson A.B. The measurement and meaning of intrinsic radical stability: are chemical questions just problems in applied mathematics? Aust. J. Chem. (2008), 61(3), 163-167. http://dx.doi.org/10.1071/CH07339

95. Coote M.L., Krenske E.H., Izgorodina E.I. Quantum-chemical studies of RAFT polymerization: methodology, structure-reactivity correlations and kinetic implications. In Handbook of RAFT Polymerization. Barner-Kowollik C, ed. Wiley-VCH: Weinheim, (2008), pp. 5-50.

94. Coote M.L., Krenske E.H., Porter K.A., Weir M.L., Willis A.C., Zhou X., Wild S.B. Asymmetric synthesis of a tertiary arsine by nucleophilic addition to a chiral phosphine-stabilized arsenium salt. Organometallics (2008), 27(19), 5099-5107. http://dx.doi.org/10.1021/om8006272

93. Coote M.L., Krenske E.H., Maulana I., Steinbach J., Wild S.B. Reactivity of phosphiranes toward nucleophiles: theoretical and experimental investigations. Heteroatom Chem. (2008), 19(2), 178-181. http://dx.doi.org/10.1002/hc.20405

92. Lin C.Y., Coote M.L., 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. J. Am. Chem. Soc. (2008), 130(38), 12762-12774. http://dx.doi.org/10.1021/ja8038823

91. Lin C.Y., Izgorodina E.I., Coote M.L. How accurate are approximate methods for evaluating partition functions for hindered internal rotations? J. Phys. Chem. A (2008), 112(9), 1956-1964. http://dx.doi.org/10.1021/jp710341h

90. Lobachevsky S., Schiesser C.H., Lin C.Y., Coote M.L. First-principles prediction of rate coefficients for free-radical cyclization reactions at selenium. J. Phys. Chem. A (2008), 112(51), 13622-13627. http://dx.doi.org/10.1021/jp806535z

89. Namazian M., Coote M.L. G3 calculations of the proton affinity and ionization energy of dimethyl methylphosphonate. J. Chem. Thermodyn. (2008), 40(7), 1116-1119. http://dx.doi.org/10.1016/j.jct.2008.02.017

88. Namazian M., Coote M.L. Calculation of the enthalpies of formation and proton affinities of some isoquinoline derivatives. J. Chem. Thermodyn. (2008), 40(12), 1627-1631. http://dx.doi.org/10.1016/j.jct.2008.07.007

87. Namazian M., Siahrostami S., Coote M.L. Electron affinity and redox potential of tetrafluoro-p-benzoquinone: a theoretical study. J. Fluorine Chem. (2008), 129(3), 222-225. http://dx.doi.org/10.1016/j.jfluchem.2007.11.007

86. Namazian M., Zakery M., Noorbala M.R., Coote M.L. Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations. Chem. Phys. Lett. (2008) 451(1-3), 163-168. http://dx.doi.org/10.1016/j.cplett.2007.11.088

85. Namazian M., Zare H.R., Coote M.L. Determination of the absolute redox potential of Rutin: experimental and theoretical studies. Biophys. Chem. (2008), 132(1), 64-68. http://dx.doi.org/10.1016/j.bpc.2007.10.010

84. Purmová J., Pauwels K.F.D., Agostini M., Bruinsma M., Vorenkamp E.J., Schouten A.J., Coote M.L. Experimental and theoretical evaluation of the reactions leading to formation of internal double bonds in suspension PVC. Macromolecules (2008), 41(15), 5527-5539. http://dx.doi.org/10.1021/ma800583k

83. Tang W., Kwak Y., Braunecker W., Tsarevsky N.V., Coote M.L., Matyjaszewski K. Understanding atom transfer radical polymerization: effect of ligand and initiator structures on the equilibrium constants. J. Am. Chem. Soc. (2008), 130(32), 10702-10713. http://dx.doi.org/10.1021/ja802290a


82. Coote M.L. Copolymer in:McGraw-Hill Encyclopedia of Science & Technology, 10th ed., vol.4, McGraw-Hill, New York, (2007)

81. Coote M.L., Hodgson J.L., Krenske E.H., Namazian M., Wild S.B. Radical ring-opening polymerization of phosphorus heterocycles: computational design of suitable phosphetane monomers. Aust. J. Chem. (2007), 60(10), 744-753. http://dx.doi.org/10.1071/CH07121

80. Coote M.L., Hodgson J.L., Krenske E.H., Wild S.B. Anionic ring-opening polymerization of small phosphorus heterocycles and their borane adducts: an ab initio investigation. Heteroat. Chem. (2007), 18(2), 118-128. http://dx.doi.org/10.1002/hc.20323

79. Harcourt R.D., Schaefer K., Coote M.L. Some comments on valence bond representations for the radical exchange reaction X + R:Y &; X:R + Y. J. Phys. Chem. A (2007), 111(50), 13278-13282. http://dx.doi.org/10.1021/jp076864p

78. Hodgson J.L., Namazian M., Bottle S.E., Coote M.L. One-electron oxidation and reduction potentials of nitroxide antioxidants: a theoretical study. J. Phys. Chem. A (2007), 111(51), 13595-13605. http://dx.doi.org/10.1021/jp074250e

77. Izgorodina E.I., Brittain D.R.B., Hodgson J.L., Krenske E.H., Lin C.Y., Namazian M., Coote M.L. Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions? J. Phys. Chem. A (2007), 111(42), 10754-10768. http://dx.doi.org/10.1021/jp075837w

76. Izgorodina E.I., Lin C.Y., Coote M.L. Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules. Phys. Chem. Chem. Phys. (2007), 9(20), 2507-2516. http://dx.doi.org/10.1039/b700938k

75. Krenske E.H., Coote M.L. Effects of substituents on the stabilities of phosphonyl radicals and their hydroxyphosphinyl tautomers. J. Phys. Chem. A (2007), 111(33), 8229-8240. http://dx.doi.org/10.1021/jp072358o

74. Lin C.Y., Coote M.L., Petit A., Richard P., Poli R., Matyjaszewski K. Ab initio study of the penultimate effect for the ATRP activation step using propylene, methyl acrylate, and methyl methacrylate monomers. Macromolecules (2007), 40(16), 5985-5994. http://dx.doi.org/10.1021/ma070911u

73. Longshaw A.I., Carland M.W., Krenske E.H., Coote M.L., Sherburn M.S. Tris(trimethylsilyl)methane is not an effective mediator of radical reactions. Tetrahedron Lett. (2007), 48(32), 5585-5588. http://dx.doi.org/10.1016/j.tetlet.2007.06.055

72. Namazian M., Coote M.L. Accurate calculation of absolute one-electron redox potentials of some para-quinone derivatives in acetonitrile. J. Phys. Chem. A (2007), 111(30), 7227-7232. http://dx.doi.org/10.1021/jp0725883


71. Ah Toy A., Chaffey-Millar H., Davis T.P., Stenzel M.H., Izgorodina E.I., Coote M.L., Barner-Kowollik C. Thioketone spin traps as mediating agents for free radical polymerization processes. Chem. Commun. (2006), (8), 835-837. http://dx.doi.org/10.1039/b515561d

70. Barner-Kowollik C., Buback M., Charleux B., Coote M.L., Drache M., Fukuda T., Goto A., Klumperman B., Lowe A.B., Mcleary J.B., Moad G., Monteiro M.J., Sanderson R.D., Tongue M.P., Vana P. Mechanism and kinetics of dithiobenzoate-mediated RAFT polymerization. 1. The current situation. J. Polym. Sci., Part A: Polym. Chem. (2006), 44(20), 5809-5831. http://dx.doi.org/10.1002/pola.21589

69. Chaffey-Millar H., Izgorodina E.I., Barner-Kowollik C., Coote M.L. Radical addition to thioketones: computer-aided design of spin traps for controlling free-radical polymerization. J. Chem. Theory Comput. (2006), 2(6), 1632-1645. http://dx.doi.org/10.1021/ct600128t

68. Chaffey-Millar H., Stenzel M.H., Davis T.P., Coote M.L., Barner-Kowollik C. Design criteria for star polymer formation processes via living free radical polymerization. Macromolecules (2006), 39(19), 6406-6419. http://dx.doi.org/10.1021/ma060964w

67. Coote M.L., Barner-Kowollik C. Ab initio kinetic modelling in radical polymerization: a paradigm shift in reaction kinetic analysis. Aust. J. Chem. (2006), 59(10), 712-718. http://dx.doi.org/10.1071/CH06194

66. Coote M.L., Easton C.J., Zard S.Z. Factors affecting the relative and absolute rates of Β-scission of alkoxythiocarbonyl radicals and alkoxycarbonyl radicals. J. Org. Chem. (2006), 71(13), 4996-4999. http://dx.doi.org/10.1021/jo0607313

65. Coote M.L., Izgorodina E.I., Cavigliasso G.E., Roth M., Busch M., Barner-Kowollik C. Addition-fragmentation kinetics of fluorodithioformates (F-RAFT) in styrene, vinyl acetate, and ethylene polymerization: an ab initio investigation. Macromolecules (2006), 39(13), 4585-4591. http://dx.doi.org/10.1021/ma060470z

64. Coote M.L., Izgorodina E.I., Krenske E.H., Busch M., Barner-Kowollik C. Quantum chemical mapping of initialization processes in RAFT polymerization. Macromol. Rapid Commun. (2006), 27(13), 1015-1022. http://dx.doi.org/10.1002/marc.200600170

63. Coote M.L., Krenske E.H., Izgorodina E.I. Computational Studies of RAFT Polymerization-Mechanistic Insights and Practical Applications. Macromol. Rapid. Comm. (2006), 27(7), 473-497. http://dx.doi.org/10.1002/marc.200500832

62. Izgorodina E.I., Coote M.L. Reliable low-cost theoretical procedures for studying addition-fragmentation in RAFT polymerization. J. Phys. Chem. A (2006), 110(7) 2486-2492. http://dx.doi.org/10.1021/jp055158q

61. Izgorodina E.I., Coote M.L. Accurate ab initio prediction of propagation rate coefficients in free-radical polymerisation: acrylonitrile and vinyl chloride. Chem. Phys. (2006), 324(1), 96-110. http://dx.doi.org/10.1016/j.chemphys.2005.09.042

60. Izgorodina E.I., Coote M.L. Is the addition-fragmentation step of the RAFT polymerisation process chain length dependent? Marcomol. Theory Simul. (2006), 15(5), 394-403. http://dx.doi.org/10.1002/mats.200600021

59. Krenske E.H., Izgorodina E.I. Coote M.L. An ab initio guide to structure-reactivity trends in reversible addition fragmentation chain transfer polymerization. In Controlled/Living Radical Polymerization: From Synthesis to Materials, Matyjaszewski K, Ed., ACS Symposium Series Vol. 944, American Chemical Society: Washington DC (2006), pp. 406-420.

58. Moran D., Jacob R., Wood G.P.F., Coote M.L., Davies M.J., O'Hair R.A.J., Easton C.J., Radom L. Rearrangements in model peptide-type radicals via intramolecular hydrogen-atom transfer. Helv. Chim. Acta (2006), 89(10), 2254-2272. http://dx.doi.org/10.1002/hlca.200690210

57. Namazian M., Kalantary-Fotooh F., Noorbala M.R., Searles D.J., Coote M.L. Møller-Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids. J. Mol. Struct.: THEOCHEM (2006), 758(2-3), 275-278. http://dx.doi.org/10.1016/j.theochem.2005.10.024

56. Namazian M., Siahrostami S., Noorbala M.R., Coote M.L. Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using Møller-Plesset perturbation theory. J. Mol. Struct.: THEOCHEM (2006), 759(1-3), 245-247. http://dx.doi.org/10.1016/j.theochem.2005.11.011

55. Sandala G.M., Smith D.M., Coote M.L., Golding B.T., Radom L. Insights into the hydrogen-abstraction reactions of diol dehydratase: relevance to the catalytic mechanism and suicide inactivation. J. Am. Chem. Soc. (2006), 128(10), 3433-3444. http://dx.doi.org/10.1021/ja057902q

54. Sandala G.M., Smith D.M., Coote M.L., Radom L. Suicide inactivation in the coenzyme B12-dependent enzyme diol dehydratase. In Modelling Molecular Structure and Reactivity in Biological Systems, Naidoo K J, Brady J, Field M J, Gao J, Hann M, Eds., Royal Society of Chemistry: Cambridge, UK (2006), pp. 174-180.


Barner-Kowollik C.W., Coote M.L., Davis T.P., Stenzel M.H., Theis A. Polymerization agent. International Patent Number WO2006122344 A1 (2006), 54 pp. http://v3.espacenet.com/textdoc?DB=EPODOC&IDX=WO2006122344&F=0


53. Coote, M.L. The kinetics of addition and fragmentation in reversible addition fragmentation chain transfer polymerization: an ab initio study. J. Phys. Chem. A (2005), 109(6), 1230-1239. http://dx.doi.org/10.1021/jp046131u

52. Coote, M.L., Henry, D.J. Computer-aided design of a destabilized RAFT adduct radical: Toward improved RAFT agents for styrene-block-vinyl acetate copolymers. Macromolecules (2005), 38(13), 5774-5779. http://dx.doi.org/10.1021/ma050415a

51. Coote, M.L., Henry, D.J. Effect of substituents on radical stability in reversible addition fragmentation chain transfer polymerization: an ab initio study. Macromolecules (2005), 38(4), 1415-1433. http://dx.doi.org/10.1021/ma047814a

50. Hodgson, J.L., Coote, M.L. Propagation mechanisms in ring-opening polymerization of small phosphorus heterocycles: toward free-radical polymerization of phosphines? Macromolecules (2005), 38(21), 8902-8910. http://dx.doi.org/10.1021/ma051691s

49. Hodgson, J.L., Coote, M.L. Effects of substituents on the stability of phosphoranyl radicals. J. Phys. Chem. A (2005), 109(44), 10013-10021. http://dx.doi.org/10.1021/jp053535t

48. Hodgson, J.L., Green, K.A., Coote, M.L. Should dithiophosphinate esters function as RAFT agents? Org. Lett. (2005), 7(21), 4581-4584. http://dx.doi.org/10.1021/ol0516420

47. Izgorodina, E.I., Coote, M.L., 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. J. Phys. Chem. A (2005), 109(33), 7558-7566. http://dx.doi.org/10.1021/jp052021r

46. Jackson, C.J., Liu, J.-W., Coote, M.L., Ollis, D.L. The effects of substrate orientation on the mechanism of a phosphotriesterase. Org. Biomol. Chem. (2005), 3(24), 4343-4350. http://dx.doi.org/10.1039/b512399b

45. Purmova, J., Pauwels, K.F.D., van Zoelen, W., Vorenkamp, E.J., Schouten, A.J., Coote, M.L. New insight into the formation of structural defects in poly(vinyl chloride). Macromolecules (2005), 38(15), 6352-6366. http://dx.doi.org/10.1021/ma050035p

44. Theis, A., Stenzel, M.H., Davis, T.P., Coote, M.L., Barner-Kowollik, C. A synthetic approach to a novel class of fluorine-bearing reversible addition-fragmentation chain transfer (RAFT) agents: F-RAFT. Aust. J. Chem. (2005), 58(6) 437-441. http://dx.doi.org/10.1071/CH05069


Barner-Kowollik, C., Coote, M.L., Davis, T.P., Theis, A., Stenzel, M.H. Polymerisation agent. US Provisional Patent Application No. 60/682842, 40 pp.


43. Barner-Kowollik, C., Davis, T.P., Coote, M.L., Matyjaszewski, K., Vana, P. Copolymerization. In Encyclopedia of Polymer Science and Technology, 3rd Ed., Vol. 9, Mark, H.F., Ed. John Wiley & Sons: New York (2004), pp. 394–445.

42. Beare, K.D., Coote, M.L., What influences barrier heights in hydrogen abstraction from thiols by carbon-centered radicals? A curve-crossing study. J. Phys. Chem. A (2004), 108(35), 7211–7221.

41. Coote, M.L. Computational quantum chemistry for free-radical polymerization. In Encyclopedia of Polymer Science and Technology, 3rd Ed., Vol. 9, Mark, H.F., Ed. John Wiley & Sons: New York (2004), pp. 319–371.

40. Coote, M.L., Reliable theoretical procedures for the calculation of electronic-structure information in hydrogen abstraction reactions. J. Phys. Chem. A (2004), 108(17), 3865–3872.

39. Coote, M.L., Ab initio study of the addition-fragmentation equilibrium in RAFT polymerization: When is polymerization retarded? Macromolecules (2004), 37(13), 5023–5031.

38. Coote, M.L., A quantum-chemical approach to understanding reversible addition fragmentation chain-transfer polymerization. Aust. J. Chem. (2004), 57(12), 1125–1132.

37. Coote, M.L., Pross, A., Radom, L. Understanding alkyl substituent effects in R–O bond dissociation reactions in open- and closed-shell systems. In Fundamental World of Quantum Chemistry: A Tribute to the memory of Per-Olov Löwdin, Vol. 3, Brändas, E.J., Kryachko, E.S., Eds. Kluwer-Springer: Dordrecht (2004), pp. 563–579.

36. Coote, M.L., Radom, L. Substituent effects in xanthate-mediated polymerization of vinyl acetate: ab initio evidence for an alternative fragmentation pathway. Macromolecules (2004), 37(2), 590–596.

35. Feldermann, A., Coote, M.L., Stenzel, M.H., Davis, T.P., Barner-Kowollik, C. Consistent experimental and theoretical evidence for long-lived intermediate radicals in living free radical polymerization. J. Am. Chem. Soc. (2004), 126(48), 15915–15923.

34. Gómez-Balderas, R., Coote, M.L., Henry, D.J., Radom, L. Reliable theoretical procedures for calculating the rate of methyl radical addition to carbon-carbon double and triple bonds. J. Phys. Chem. A (2004), 108(15), 2874–2883.

33. Henry, D.J., Coote, M.L., 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. J. Am. Chem. Soc. (2004), 126(6), 1732–1740.

32. Sandala, G.M., Smith, D.M., Coote, M.L., Radom, L. Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism. J. Am. Chem. Soc. (2004), 126(39), 12206–12207.


31. Barner-Kowollik, C., Coote, M.L., Davis, T.P., Radom, L., Vana, P. The reversible addition-fragmentation chain transfer process and the strength and limitations of modeling: comment on the "Magnitude of the fragmentation rate coefficient". J. Polym. Sci., Part A: Polym. Chem. (2003), 41, 2828-2832.

30. Coote, M.L., Collins, M.A., Radom, L. Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax. Mol. Phys. (2003), 101(9), 1329-1338.

29. Coote, M.L., Davis, T.P. Effect of the copolymer composition on the K and α constants of the Mark-Houwink equation: comments on a recent paper by Songkhla and Wootthikanokkhan. J. Polym. Sci., Part B: Polym. Phys. (2003), 41, 655-659.

28. Coote, M.L., Gordon, D.H., Hutchings, L.R., Richards, R.W., Dalgleish, R.C. Neutron reflectometry investigation of polymer-polymer reactions at the interface between immiscible polymers. Polymer (2003), 44, 7689-7700.

27. Coote, M.L., Pross, A., Radom, L. Variable trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu). Org. Lett. (2003), 5, 4689-4692.

26. Coote, M.L., Radom, L. Ab initio evidence for slow fragmentation in RAFT polymerisation. J. Am. Chem. Soc. (2003), 125, 1490-1491.

25. Gómez-Balderas, R., Coote, M.L., Henry, D.J., Fischer, H., Radom, L. What is the origin of the contrathermodynamic behavior in methyl radical addition to alkynes versus alkenes. J. Phys. Chem. A (2003), 107, 6082-6090.


24. Coote, M.L., Davis, T.P. Copolymerization Kinetics. In: Handbook of Radical Polymerization, Eds. Matyjaszewski, K., Davis, T.P., John Wiley and Sons, Inc.: New York. (2002), pp 263-300.

23. Coote, M.L., Wood, P.F., Radom, L. Methyl radical addition to C=S double bonds: kinetic versus thermodynamic preferences. J. Phys. Chem. A (2002), 106, 12124-12138.

22. Davis, T.P., Heuts, J.P.A., Barner-Kowollik, C., Harrisson, S., Morrison, D.A., Yee, L.H., Kapfenstein-Doak, H.M., Coote, M.L. Transfer and propagation reactions in free radical copolymerisation. Macromol. Symp. (2002), 182, 131-148.


21. Coote, M.L., Davis, T.P. Solvent effects on free radical polymerization. In: Handbook of Solvents, Wypych, G., Ed. William Andrew Publishing: Norwich, NY. (2001), pp 777-797.


20. Coote, M.L., Davis, T.P. Propagation rate coefficients for styrene solution polymerization in dimethylformamide and acetonitrile. Eur. Polym. J. (2000), 36, 2423-2427.

19. Coote, M.L., Davis, T.P., Radom, L. Models for free-radical copolymerization propagation kinetics. ACS Symp. Ser. (2000), 768, 82-92.

18. Yee, L.H., Coote, M.L., Chaplin, R.P., Davis, T.P. Determination of propagation rate coefficients for an α-substituted acrylic ester: pulsed laser polymerization of dimethyl itaconate. J. Polym. Sci., Part A: Polym. Chem. (2000), 38, 2192-2200.


17. Coote, M.L., Davis, T.P. Assessment of errors in the determination of Mark-Houwink-Sakurada and Stockmayer-Fixman constants using size-exclusion chromatography with on-line viscometric detection: analyses of poly(p-substituted styrenes) in tetrahydrofuran. J. Polym. Sci., Part B: Polym. Phys. (1999), 37, 2557-2570.

16. Coote, M.L., Davis, T.P. Copolymerization propagation kinetics of para-substituted styrenes: a critical test of the implicit penultimate model. Macromolecules (1999), 32, 3626-3636.

15. Coote, M.L., Davis, T.P. Prediction and measurement of propagation rate coefficients in terpolymerization reactions. Part 1. Derivation of equations. Polym. React. Eng. (1999), 7, 347-361.

14. Coote, M.L., Davis, T.P. Prediction and measurement of propagation rate coefficients in terpolymerization reactions. Part 2. Experimental study. Polym. React. Eng. (1999), 7, 363-377.

13. Coote, M.L., Davis, T.P. Propagation kinetics of para-substituted styrenes: a test of the applicability of the Hammett relationship to free-radical polymerisation. Macromolecules (1999), 32, 4290-4298.

12. Coote, M.L., Davis, T.P. The mechanism of the propagation step in free-radical copolymerisation. Prog. Polym. Sci. (1999), 24, 1217-1251.

11. Coote, M.L., Davis, T.P., Radom, L. Conformational dependence of the penultimate unit effect in free-radical copolymerisation. Macromolecules (1999), 32, 5270-5276.

10. Coote, M.L., Davis, T.P., Radom, L. Effect of the penultimate unit on radical stability and reactivity in free-radical polymerisation. Macromolecules (1999), 32, 2935-2940.

9. Coote, M.L., Davis, T.P., Radom, L. The effect of remote substituents in free radical addition reactions: new evidence for the penultimate unit effect. THEOCHEM (1999), 461-462, 91-96.

8. Muratore, L.M., Coote, M.L., Davis, T.P. Determination of the propagation rate coefficient for 3-[tris(trimethylsilyloxy)silyl] propyl methacrylate by pulsed-laser polymerisation. Polymer (1999), 41, 1441-1447.

7. Roberts, G.E., Coote, M.L., Heuts, J.P.A., Morris, L.M., Davis, T.P. Radical ring-opening copolymerization of 2-methylene-1,3-dioxepane and methyl methacrylate: experiments originally designed to probe the origin of the penultimate unit effect. Macromolecules (1999), 32, 1332-1340.


6. Coote, M.L., Davis, T.P., Klumperman, B., Monteiro, M.J. A mechanistic perspective on solvent effects in free-radical copolymerization. J. Macromol. Sci., Rev. Macromol. Chem. Phys. (1998), C38, 567-593.

5. Heuts, J.P.A., Coote, M.L., Davis, T.P., Johnston, L.P.M. The measurement and meaning of radical reactivity ratios. ACS Symp. Ser. (1998), 685, 120-144.

4. Zammit, M.D., Coote, M.L., Davis, T.P., Willett, G.D. Effect of the ester side-chain on the propagation kinetics of alkyl methacrylates - an entropic or enthalpic effect? Macromolecules (1998), 31, 955-963.


3. Coote, M.L., Zammit, M.D., Davis, T.P., Willett, G.D. Copolymerization propagation kinetics of styrene and methyl methacrylate-revisited. 1. Pulsed laser polymerization study. Macromolecules (1997), 30, 8182-8190.

2. Coote, M.L., Johnston, L.P.M., Davis, T.P. Copolymerization propagation kinetics of styrene and methyl methacrylate-revisited. 2. Kinetic analysis. Macromolecules (1997), 30, 8191-8204.


1. Coote, M.L., Zammit, M.D., Davis, T.P. Determination of free-radical rate coefficients using pulsed-laser polymerization. Trends Polym. Sci. (1996), 4, 189-196.