Professor Michelle Coote
Areas of expertise
- Quantum Chemistry 030701
- Chemical Thermodynamics And Energetics 030602
- Free Radical Chemistry 030501
- Catalysis And Mechanisms Of Reactions 030601
- Proteins And Peptides 030406
- Physical Organic Chemistry 030505
- Polymerisation Mechanisms 030305
- Electrochemistry 030604
- Main Group Metal Chemistry 030204
- Physical Chemistry Of Materials 030304
- Theoretical And Computational Chemistry 0307
Biography
Professor Michelle Coote is a graduate of the University of New South Wales, where she completed a B.Sc. (Hons) in industrial chemistry (1995), followed by a Ph.D. in polymer chemistry (2000). Following postdoctoral work at the University of Durham, UK, she joined the Research School of Chemistry, Australian National University in 2001, initially as a postdoctoral fellow with Professor Leo Radom. She established her own research group in 2004 and has recently completed an ARC Future Fellowship. She has published extensively in the fields of polymer chemistry, radical chemistry and computational quantum chemistry, and is a member of the ARC Centre of Excellence for Electromaterials Science. She has received many awards including the 2001 IUPAC prize for young scientists, the RACI Cornforth medal (2000), Rennie medal (2006), David Sangster Polymer Science and Technology Achievement Award (2010) and HG Smith Medal (2016), the Le Fevre Memorial Prize of the Australian Academy of Science (2010), and the Pople medal of the Asia Pacific Association for Theoretical and Computational Chemistry (2015). She was elected a Fellow of the Australian Academy of Science in 2014, and is currently an Associate Editor for the Journal of the American Chemical Society.
Researcher's projects
We work in the fast-growing field of computer-aided chemical design. We use state-of-the-art quantum chemistry calculations to identify and explain the mechanism, kinetics and thermodynamics of complicated multi-step chemical processes - information that is difficult (often impossible) to obtain via experiment alone. We then use this information to design in silico new chemical reagents to improve the efficiency of an existing process or, in some cases, allow new chemical products to be made. We work in close collaboration with many experimental groups (including industry), both nationally and internationally, who put our chemical designs into practice. Our particular area of interest is radical chemistry, and especially radical polymerisation, and we are members of the ARC Centre of Excellence for Electromaterials Science.
Some of our current areas of research include
-the development and experimental benchmarking of computational methodology for studying larger chemical reactions, including those related to polymerization and enzyme-mediated processes
-the design of better reagents and better kinetic models for controlling the molecular weight and stereochemistry of radical polymerization,
-clarifying the mechanism by which organic materials degrade and the design of improved antioxidants
-the use of electric fields to catalyse non-redox reactions
Available student projects
Projects are available in all areas of our current research, including both experimental and theoretical studies
Publications
- Marlton, S, McKinnon, B, Hill, N et al. 2021, 'Electrostatically Tuning the Photodissociation of the Irgacure 2959 Photoinitiator in the Gas Phase by Cation Binding', Journal of the American Chemical Society, vol. 143, pp. 2331-2339.
- Coote, M & Yu, L 2021, 'Electrostatic Switching of Stereoselectivity in Aldol Reactions', Journal of Organic Chemistry, vol. 86, no. 13, pp. 9076-9083.
- Izadi, F, Arthur-Baidoo, E, Strover, L et al. 2021, 'Selective Bond Cleavage in RAFT Agents Promoted by Low-Energy Electron Attachment', Communications, vol. 60, no. 35, pp. 19128-19132.
- Fung, K & Coote, M 2021, 'A mechanistic perspective on atom transfer radical polymerization', Polymer International, vol. 70, pp. 918-926.
- Uddin, M, Langley, J, Zhang, C et al. 2021, 'Zero-emission multivalorization of light alcohols with self-separable pure H2 fuel', Applied Catalysis B: Environmental, vol. 292, pp. 1-10.
- Blyth, M, Noble, B, Russell, I et al. 2020, 'Oriented Internal Electrostatic Fields Cooperatively Promote Ground- and Excited-State Reactivity: A Case Study in Photochemical CO2 Capture', Journal of the American Chemical Society, vol. 142, no. 1, pp. 606-613.
- Noble, B, Nesvadba, P & Coote, M 2020, 'Mechanistic Insights into N-Acyloxyamine-Initiated Controlled Degradation of Polypropylene: The Unexpected Role of Keto–Enol Tautomerization in Carboxylate Radical Chemistry', Journal of Organic Chemistry, vol. 85, no. 4, pp. 2338-2346.
- Doan, P, Noble, B & Coote, M 2020, 'Electrostatic Activation of Tetrazoles', Journal of Organic Chemistry, vol. 85, no. 15, pp. 10091-10097.
- Vogel, Y, Evans, C, Belotti, M et al. 2020, 'The corona of a surface bubble promotes electrochemical reactions', Nature Communications, vol. 11, no. 1.
- Stewart, S, Harfoot, G, McRae, K et al. 2020, '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', Journal of Organic Chemistry, vol. 85, no. 20, pp. 13080-13095.
- Hill, N, Fule, M, Morris, J et al. 2020, 'Mesolytic Versus Homolytic Cleavage in Photochemical Nitroxide-Mediated Polymerization', Macromolecules, vol. 53, no. 5, pp. 1567-1572.
- Nikahd, M, Mikusek, J, Yu, L et al. 2020, 'Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products', Journal of Organic Chemistry, vol. 85, no. 7, pp. 4583-4593.
- Nikahd, M, Mikusek, J, Banwell, M et al. 2020, 'Further, Small-Molecule Pyrolysis Products Derived from Chitin', Australian Journal of Chemistry, vol. 73, no. 12, pp. 1187-1196.
- Zhang, J, Su, C, Rogers, F et al. 2020, 'Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship', Physical Chemistry Chemical Physics, vol. 22, no. 20, pp. 11671-11677.
- Rogers, F, Noble, B & Coote, M 2020, 'Computational Optimization of Alkoxyamine-based Electrochemical Methylation', Journal of Physical Chemistry A, vol. 124, pp. 6104-6110.
- Hill, N & Coote, M 2020, 'Rational design of photo-cleavable alkoxyamines for polymerization and synthesis', Physical Chemistry Chemical Physics, vol. 22, no. 35, pp. 19680-19686.
- Bathellier, C, Yu, L, Farquhar, G et al. 2020, 'Ribulose 1,5-bisphosphate carboxylase/oxygenase activates O2 by electron transfer', PNAS - Proceedings of the National Academy of Sciences of the United States of America, vol. 117, no. 39, pp. 24234-24242.
- Rogers, F, Norcott, P & Coote, M 2020, 'Recent advances in the chemistry of benzo[e][1,2,4]triazinyl radicals', Organic and Biomolecular Chemistry, vol. 18, no. 41, pp. 8255-8277.
- Xu, L, Izgorodina, E & Coote, M 2020, 'Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis', Journal of the American Chemical Society, vol. 142, no. 29, pp. 12826-12833.
- Noble, B & Coote, M 2020, 'Isotactic Regulation in the Radical Polymerization of Calcium Methacrylate: Is Multiple Chelation the Key to Stereocontrol?', Journal of Polymer Science, vol. 58, no. 1, pp. 52-61.
- Abreu, C, Rezende, T, Fonseca, A et al 2020, 'Polymerization of Vinyl Chloride at Ambient Temperature Using Macromolecular Design via the Interchange of Xanthate: Kinetic and Computational Studies', Macromolecules, vol. 53, no. 1, pp. 190-202.
- Zhang, J, Lalevee, J, Hill, N et al. 2020, 'Substituent Effects on Photoinitiation Ability of Monoaminoanthraquinone-Based Photoinitiating Systems for Free Radical Photopolymerization under LEDs', Macromolecular Rapid Communications, vol. Online, pp. 1-6.
- Nothling, M, Xiao, Z, Hill, N et al 2020, 'A multifunctional surfactant catalyst inspired by hydrolases', Science Advances, vol. 6, no. 14, pp. -.
- Hill, N & Coote, M 2019, 'Strategies for Red-Shifting Type I Photoinitiators: Internal Electric Fields versus Lewis Acids versus Increasing Conjugation', Australian Journal of Chemistry, vol. 72, no. 8, pp. 627-632.
- Rogers, F & Coote, M 2019, 'Computational Assessment of Verdazyl Derivatives for Electrochemical Generation of Carbon-Centered Radicals', Journal of Physical Chemistry C, vol. 123, no. 33, pp. 20174-20180.
- Zhang, J, Lalevée, J, Hill, N et al 2019, 'Photoinitiation Mechanism and Ability of Monoamino-Substituted Anthraquinone Derivatives as Cationic Photoinitiators of Polymerization under LEDs', Macromolecular Rapid Communications, vol. 40, no. 16.
- Crisp, A, Noble, B, Schwartz, B et al. 2019, 'The Synthesis, Structural Characterisation and Chemical Manipulation of the [6+3] Cycloadduct Derived from α-Tropolone O-Methyl Ether and Trimethylenemethane', Asian Journal of Organic Chemistry, vol. 8, no. 8, pp. 1458-1467.
- Mater, A & Coote, M 2019, 'Deep Learning in Chemistry', Journal of Chemical Information and Modeling, vol. 59, no. 6, pp. 2545-2559.
- Wang, G, Hill, N, Zhu, D et al 2019, 'Efficient Photoinitiating System Based on Diaminoanthraquinone for 3D Printing of Polymer/Carbon Nanotube Nanocomposites under Visible Light', ACS Applied Polymer Materials, vol. 1, no. 5, pp. 1129-1135.
- Xu, L & Coote, M 2019, 'Methods to Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous p Ka Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules', Journal of Physical Chemistry A, vol. 123, no. 34, pp. 7430-7438.
- Norcott, P, Hammill, C, Noble, B et al 2019, 'TEMPO-Me: An Electrochemically Activated Methylating Agent', Journal of the American Chemical Society, vol. 141, no. 38, pp. 15450-15455.
- Peiris, M, Vogel, Y, Le Brun, A et al 2019, 'Metal-Single-Molecule-Semiconductor Junctions Formed by a Radical Reaction Bridging Gold and Silicon Electrodes', Journal of the American Chemical Society, vol. 141, no. 37, pp. 14788-14797.
- Xu, L & Coote, M 2019, 'Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors', Journal of Chemical Theory and Computation (JCTC), vol. 15, no. 12, pp. 6958-6967.
- Zhang, J, Darwish, N, Coote, M et al. 2019, 'Static Electrification of Plastics under Friction: The Position of Engineering�Grade Polyethylene Terephthalate in the Triboelectric Series', Advanced Engineering Materials, vol. 22, no. 3, pp. 1901201-1901206.
- Blyth, M & Coote, M 2019, 'A pH-Switchable Electrostatic Catalyst for the Diels-Alder Reaction: Progress toward Synthetically Viable Electrostatic Catalysis', Journal of Organic Chemistry, vol. 84, no. 3, pp. 1517-1522.
- Marshall, D, Gryn'ova, G, Poad, B et al. 2019, 'Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ions', International Journal of Mass Spectrometry, vol. 435, pp. 195-203.
- Nothling, M, Xiao, Z, Bhaskaran, A et al. 2019, 'Synthetic Catalysts Inspired by Hydrolytic Enzymes', ACS Catalysis, vol. 9, no. 1, pp. 168-187.
- Yu, L & Coote, M 2019, 'Electrostatic Switching between S N 1 and S N 2 Pathways', Journal of Physical Chemistry A, vol. 123, no. 2, pp. 582-589pp.
- Rogers, F & Coote, M 2019, 'Computational Evaluation of the Oxidative Cleavage of Triazine Derivatives for Electrosynthesis', Journal of Physical Chemistry C, vol. 123, no. 16, pp. 10306-10310.
- Zhang, J, Rogers, F, Darwish, N et al 2019, 'Electrochemistry on Tribocharged Polymers Is Governed by the Stability of Surface Charges Rather than Charging Magnitude', Journal of the American Chemical Society, vol. 141, no. 14, pp. 5863-5870.
- Matioszek, D, Mazieres, S, Brusylovets, O et al 2019, 'Experimental and Theoretical Comparison of Addition-Fragmentation Pathways of Diseleno-and Dithiocarbamate RAFT Agents', Macromolecules, vol. 52, no. 9, pp. 3376-3386.
- Hammill, C, Noble, B, Norcott, P et al 2019, 'Effect of Chemical Structure on the Electrochemical Cleavage of Alkoxyamines', Journal of Physical Chemistry C, vol. 123, no. 9, pp. 5273-5281.
- Noble, B, Norcott, P, Hammill, C et al 2019, 'Mechanism of Oxidative Alkoxyamine Cleavage: The Surprising Role of the Solvent and Supporting Electrolyte', Journal of Physical Chemistry C, vol. 123, no. 16, pp. 10300-10305.
- Fang, C, Pan, X, de Fiebre, K et al 2019, 'Mechanistically Guided Predictive Models for Ligand and Initiator Effects in Copper-Catalyzed Atom Transfer Radical Polymerization (Cu-ATRP)', Journal of the American Chemical Society, vol. 141, no. 18, pp. 7486-7497.
- Robertson, J, Coote, M & Bissember, A 2019, 'Synthetic applications of light, electricity, mechanical force and flow', Nature Reviews Chemistry, vol. 3, no. 5, pp. 290-304.
- Aitken, H & Coote, M 2018, 'Can electrostatic catalysis of Diels-Alder reactions be harnessed with pH-switchable charged functional groups?', Physical Chemistry Chemical Physics, vol. 20, pp. 10671-10676pp.
- Zhang, K, Noble, B, Mater, A et al 2018, 'Effect of heteroatom and functionality substitution on the oxidation potential of cyclic nitroxide radicals: role of electrostatics in electrochemistry†', Physical Chemistry Chemical Physics, vol. 20, no. 4, pp. 2606-2614.
- Zhu, B, Lee, Z, Yin, Y et al. 2018, 'Enantioselective Vinylogous Amination of 5-Alkyl-4-nitroisoxazoles with a Dipeptide-Based Guanidinium Phase-Transfer Catalyst', Organic Letters, vol. 20, no. 2, pp. 429-432PP.
- Zhang, L, Noble, B, Coote, M et al 2018, 'Electrochemical and Electrostatic Cleavage of Alkoxyamines', Journal of the American Chemical Society, vol. 140, no. 2, pp. 766-774pp.
- Ciampi, S, Darwish, N, Aitken, H et al 2018, 'Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box', Chemical Society Reviews, vol. 47, no. 14, pp. 5146-5164pp.
- Smith, L, Aitken, H & Coote, M 2018, 'The Fate of the Peroxyl Radical in Autoxidation: How Does Polymer Degradation Really Occur?', Accounts of Chemical Research, vol. 51, no. 9, pp. 2006-2013pp.
- Zhang, J, Hill, N, Lalevée, J et al 2018, 'Multihydroxy-Anthraquinone Derivatives as Free Radical and Cationic Photoinitiators of Various Photopolymerizations under Green LED', Macromolecular Rapid Communications, vol. 39, no. 19, pp. 1-6.
- Hill, N, Noble, B & Coote, M 2018, 'Mechanistic Insights into Lewis Acid Mediated Sequence- and Stereo-Control in Radical Copolymerization', in K Matyjaszewski, H Gao, B Sumerlin & N Tsarevsky (ed.), Reversible Deactivation Radical Polymerization: Mechanisms and Synthetic Methodologies, American Chemical Society, USA, pp. 41-61.
- Huang, Z, Noble, B, Corrigan, N et al 2018, 'Discrete and Stereospecific Oligomers Prepared by Sequential and Alternating Single Unit Monomer Insertion', Journal of the American Chemical Society, vol. 140, no. 41, pp. 13392-13406pp.
- Sharp, P, Mikusek, J, Ho, J et al 2018, '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', Journal of Organic Chemistry, vol. 83, no. 22, pp. 13678-13690pp.
- Hong, N, Petrovic, D, Lee, Z et al. 2018, 'The evolution of multiple active site configurations in a designed enzyme', Nature Communications, vol. 9, pp. 1-10.
- Coote, M & Hill, N 2018, 'Internal Oriented Electric Fields as a Strategy for Selectively Modifying Photochemical Reactivity', Journal of the American Chemical Society, vol. 140, no. 50, pp. 17800-17804pp.
- Zhang, J, Launay, K, Hill, N et al. 2018, 'Disubstituted Aminoanthraquinone-Based Photoinitiators for Free Radical Polymerization and Fast 3D Printing under Visible Light', Macromolecules, vol. 51, pp. 10104-10112.
- Zhang, J, Lalevee, J, Hill, N et al 2018, 'Disubstituted Aminoanthraquinone-Based Multicolor Photoinitiators: Photoinitiation Mechanism and Ability of Cationic Polymerization under Blue, Green, Yellow, and Red LEDs', Macromolecules, vol. 51, no. 20, pp. 8165-8173pp.
- Vogel, Y, Zhang, L, Darwish, N et al. 2017, 'Reproducible flaws unveil electrostatic aspects of semiconductor electrochemistry', Nature Communications, vol. 8, no. 1, pp. 9pp.
- Ganesan, A, Coote, M & Barakat, K 2017, 'Molecular dynamics-driven drug discovery: leaping forward with confidence', Drug Discovery Today, vol. 22, no. 2, pp. 249-269.
- Gryn'ova, G & Coote, M 2017, 'Directionality and the Role of Polarization in Electric Field Effects on Radical Stability', Australian Journal of Chemistry, vol. 70, no. 4, pp. 367-372.
- Swann, E, Coote, M, Barnard, A et al 2017, 'Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol', International Journal of Quantum Chemistry, vol. 117, no. 9, pp. -.
- Nothling, M, Ganesan, A, Condic-Jurkic, K et al 2017, 'Simple Design of an Enzyme-Inspired Supported Catalyst Based on a Catalytic Triad', Chem, vol. 2, no. 5, pp. 732-745pp.
- Yan, Q, Banwell, M, Coote, M et al. 2017, 'Establishing the True Structure of the Sorbicillinoid-Derived Isolate Rezishanone C by Total Synthesis', Chemistry - An Asian Journal, vol. 12, no. 13, pp. 1480-1484pp.
- Ganesan, A, Coote, M & Barakat, K 2017, 'Molecular 'time-machines' to unravel key biological events for drug design', Wiley Interdisciplinary Reviews - Computational Molecular Science, vol. 7, no. 4, pp. 1-21pp.
- Swann, E, Coote, M, Barnard, A et al 2017, 'Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol', International Journal of Quantum Chemistry, vol. 117, no. 9, pp. 7pp.
- Haworth, N, Wang, Q & Coote, M 2017, 'Modeling Flexible Molecules in Solution: A pKa Case Study', Journal of Physical Chemistry A, vol. 121, no. 27, pp. 5217-5225.
- Gardiner, J, Martinez-Botella, I, Kohl, T et al 2017, '4-Halogeno-3,5-dimethyl-1H-pyrazole-1-carbodithioates: Versatile reversible addition fragmentation chain transfer agents with broad applicability', Polymer International, vol. 66, no. 11, pp. 1438-1447.
- Gryn'ova, G, Smith, L & Coote, M 2017, 'Computational design of pH-switchable control agents for nitroxide mediated polymerization', Physical Chemistry Chemical Physics, vol. 19, no. 34, pp. 22678-22683.
- Jiang, J, Smith, L, Tyrell, J et al 2017, 'Pulsed laser polymerisation studies of methyl methacrylate in the presence of AlCl3 and ZnCl2-evidence of propagation catalysis', Polymer Chemistry, vol. 8, no. 38, pp. 5948-5953pp.
- Swann, E, Coote, M, Fernandez, M et al 2017, 'Bias-free chemically diverse test sets from machine learning', ACS Combinatorial Science, vol. 19, no. 8, pp. 544-554.
- Swann, E, Fernandez, M, Coote, M et al 2017, 'Bias-free chemically diverse test sets from machine learning', ACS Combinatorial Science, vol. 19, no. 8, pp. 544-554.
- Li, Y, Haworth, N, Xiang, L et al 2017, 'Mechanical Stretching-Induced Electron-Transfer Reactions and Conductance Switching in Single Molecules', Journal of the American Chemical Society, vol. 139, no. 41, pp. 14699-14706.
- Menzel, J, Noble, B, Lauer, A et al 2017, 'Wavelength Dependence of Light-Induced Cycloadditions', Journal of the American Chemical Society, vol. 139, no. 44, pp. 15812-15820.
- Lee, Z & Coote, M 2016, 'Theoretical Investigation of Oxidative Cleavage of Cholesterol by Dual O-2 Activation and Sulfide Reduction', Australian Journal of Chemistry, vol. 69, no. 9, pp. 933-942.
- Pahnke, K, Haworth, N, Brandt, J et al 2016, 'A mild, efficient and catalyst-free thermoreversible ligation system based on dithiooxalates', Polymer Chemistry, vol. 7, no. 19, pp. 3244-3250.
- Lee, Z, Gryn'ova, G, Ingold, K et al. 2016, '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, vol. 18, no. 34, pp. 23673-23679pp.
- Brandt, J, Haworth, N, Schmidt, F et al 2016, 'Quantitative Analysis of Step-Growth Polymers by Size Exclusion Chromatography', ACS Macro Letters, vol. 5, no. 9, pp. 1023-1028.
- Qiu, S, Lee, Z, Zhu, B et al. 2016, 'Highly Enantio- and Diastereoselective [4+2] Cycloaddition of 5H-oxazol-4-ones with N-Maleimides', Journal of Organic Chemistry, vol. 81, no. 17, pp. 8061-8069.
- Zhang, L, Noble, B, Vogel, Y et al 2016, 'TEMPO Monolayers on 51(100) Electrodes: Electrostatic Effects by the Electrolyte and Semiconductor Space-Charge on the Electroactivity of a Persistent Radical', Journal of the American Chemical Society, vol. 138, no. 30, pp. 9611-9619.
- Zhu, B, Qiu, S, Li, J et al. 2016, 'Asymmetric [4 + 2] annulation of 5H-thiazol-4-ones with a chiral dipeptide-based Brønsted base catalyst', Chemical Science, vol. 7, no. 9, pp. 6060-6067.
- Mohamed, A, Ahmed, H, Sundaram, A et al. 2016, 'Protonation state of F420H2 in the prodrug-activating deazaflavin dependent nitroreductase (Ddn) from Mycobacterium tuberculosis', Molecular BioSystems, vol. 12, no. 4, pp. 1110-1113.
- Lee, Z & Coote, M 2016, 'Mechanistic insights into ozone-initiated oxidative degradation of saturated hydrocarbons and polymers', Physical Chemistry Chemical Physics, vol. 18, no. 35, pp. 24663-24671.
- Degirmenci, I & Coote, M 2016, 'Effect of Substituents on the Stability of Sulfur-Centered Radicals', Journal of Physical Chemistry A, vol. 120, no. 37, pp. 7398-7403.
- Noble, B, Mater, A, Smith, L et al 2016, 'The effects of Lewis acid complexation on type i radical photoinitiators and implications for pulsed laser polymerization', Polymer Chemistry, vol. 7, no. 41, pp. 6400-6412.
- Degirmenci, I & Coote, M 2016, 'Understanding the behaviour of Sulphur-Centred radicals during polymer self-healing', Journal of the Turkish Chemical Society, Section A: Chemistry, vol. 3, no. 3, pp. 707-720pp.
- Abreu, C, Mendonca, P, Serra, A et al 2016, 'Nitroxide-Mediated Polymerization of Vinyl Chloride at Low Temperature: Kinetic and Computational Studies', Macromolecules, vol. 49, no. 2, pp. 490-498.
- Aragones, A, Haworth, N, Darwish, N et al. 2016, 'Electrostatic catalysis of a Diels-Alder reaction', Nature, vol. 531, no. 7592, pp. 88-91.
- Mabbitt, P, Correy, G, Fraser, N et al. 2016, 'Conformational Disorganization within the Active Site of a Recently Evolved Organophosphate Hydrolase Limits Its Catalytic Efficiency', Biochemistry, vol. 55, no. 9, pp. 1408-1417.
- Ho, J, Coote, M, Cramer, C et al 2016, 'Theoretical Calculation of Reduction Potentials', in Ole Hammerich and Bernd Speiser (ed.), Organic Electrochemistry, CRC Press, Taylor & Francis Group, Boca Raton, FL 33847-2742, pp. 229-259.
- Degirmenci, I & Coote, M 2016, 'Comparison of Thiyl, Alkoxyl, and Alkyl Radical Addition to Double Bonds: The Unusual Contrasting Behavior of Sulfur and Oxygen Radical Chemistry', Journal of Physical Chemistry A, vol. 120, no. 10, pp. 1750-1755.
- Maximiano, P, Mendonca, P, Haworth, N et al 2016, 'Ambient Temperature Transition-Metal-Free Dissociative Electron Transfer Reversible Addition-Fragmentation Chain Transfer Polymerization (DET-RAFT) of Methacrylates, Acrylates, and Styrene', Macromolecules, vol. 49, no. 5, pp. 1597-1604.
- Coote, M & Zavitsas, A 2016, 'Using inherent radical stabilization energies to predict unknown enthalpies of formation and associated bond dissociation energies of complex molecules', Tetrahedron, vol. 72, no. 48, pp. 7749-7756.
- Nakamura, Y, Lee, Z, Coote, M et al. 2016, 'Termination Mechanism of the Radical Polymerization of Acrylates', Macromolecular Rapid Communications, vol. 37, no. 6, pp. 506-513.
- Chen, R, Lu, D, Xie, Z et al 2016, 'Peptidomimetic star polymers for targeting biological ion channels', PLOS ONE (Public Library of Science), vol. 11, no. 3, pp. -.e0152169.
- Frick, E, Schweigert, C, Noble, B et al 2016, 'Toward a Quantitative Description of Radical Photoinitiator Structure−Reactivity Correlations', Macromolecules, vol. 49, pp. 80-89.
- Mohamed, AE, Ahmed, FH, Arulmozhiraja, S et al 2016, 'Protonation state of F420H2 in the prodrug-activating deazaflavin dependent nitroreductase (Ddn) from Mycobacterium tuberculosis', Molecular BioSystems, vol. 12, no. 4, pp. 1110-1113.
- Mohamed, AE, Condic-Jurkic, K, Ahmed, H et al 2016, 'Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F420H2-Dependent Enzymes', Biochemistry, vol. 55, no. 49, pp. 6908-6918pp.
- Pahnke, K, Brandt, J, Gryn'ova, G et al 2016, 'Entropy-Driven Selectivity for Chain Scission:Where Macromolecules Cleave', Angewandte Chemie, vol. 55, pp. 1514-1518.
- Zhu, B, ARIES, T, Li, J et al 2016, 'ChemoselectiveSwitch in the Asymmetric Organocatalysis of 5H-Oxazol-4-ones and N-Itaconimides: Addition–Protonation or [4 + 2] Cycloaddition', Angewandte Chemie International Edition, vol. 55, pp. 1299-1303.
- Noble, B & Coote, M 2015, 'Effects of Ionization on Tacticity and Propagation Kinetics in Methacrylic Acid Polymerization', in K Matyjaszewski, BS Sumerlin, NV Tsarevsky, J Chiefari (ed.), Controlled Radical Polymerization: Mechanisms, ACS Publications, United States, pp. 51-72.
- Klinska, M, Smith, L, Gryn'ova, G et al 2015, 'Experimental Demonstration of pH-Dependent Electrostatic Catalysis of Radical Reactions', Chemical Science, vol. 6, no. 10, pp. 5623-5627.
- Noble, B & Coote, M 2015, 'Mechanistic Perspectives on Stereocontrol in Lewis Acid-Mediated Radical Polymerization: Lessons from Small-Molecule Synthesis', Advances in Physical Organic Chemistry, vol. 49, pp. 189-258.
- Lederhose, P, Haworth, N, Thomas, K et al 2015, 'Design of Redox/Radical Sensing Molecules via Nitrile Imine-Mediated Tetrazole-ene Cycloaddition (NITEC)', Journal of Organic Chemistry, vol. 80, no. 16, pp. 8009-8017.
- Sundaram, A, Coote, M & Hasegawa, J 2015, 'Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study', Journal of Chemical Physics, vol. 143, no. 20, pp. 1-9.
- Gryn'ova, G, Coote, M & Corminboeuf, C 2015, 'Theory and practice of uncommon molecular electronic configurations', Wiley Interdisciplinary Reviews - Computational Molecular Science, vol. 5, no. 6, pp. 440-459.
- Stoutenburg, E, Gryn'ova, G, Coote, M et al 2015, 'Chemical shift and coupling constant analysis of dibenzyloxy disulfides', Spectrochimica Acta: part A, vol. 136, no. Part C, pp. 1924-1931pp.
- Pahnke, K, Brandt, J, Gryn'ova, G et al 2015, 'Entropy driven chain effects on ligation chemistry', Chemical Science, vol. 6, no. 2, pp. 1061-1074.
- Hancock, A, Lobachevsky, S, Haworth, N et al 2015, 'The effect of leaving radical on the formation of tetrahydroselenophene by S(H)i ring closure: an experimental and computational study', Organic and Biomolecular Chemistry, vol. 13, no. 8, pp. 2310-2316.
- Marshall, D, Gryn'ova, G, Coote, M et al 2015, 'Experimental evidence for competitive N-O and O-C bond homolysis in gas-phase alkoxyamines', International Journal of Mass Spectrometry, vol. 378, pp. 38-47.
- Ciampi, S, Eggers, P, Haworth, N et al 2015, 'Decoloration rates of a photomerocyanine dye as a visual probe into hydrogen bonding interactions', Chemical Communications, vol. 51, no. 23, pp. 4815-4818.
- Lu, D, Sundaram, A, Coote, M et al 2015, 'Sulfur Derivatives of the Natural Polyarsenical Arsenicin A: Biologically Active, Organometallic Arsenic−Sulfur Cages Related to the Minerals Realgar and Uzonite', Organometallics, vol. 34, no. 5, pp. 829-840.
- Coote, M & Gryn'ova, G 2014, Radical orbital switching.
- Coote, M & Davis, T 2014, 'Solvent effects on free radical polymerization', in George Wypych (ed.), Handbook of Solvents (2nd Edition) Volume 1. Properties, Chemtech Publishing, Toronto, Ontario, Canada, pp. 811-833.
- Paine, M, Gryn'ova, G, Coote, M et al 2014, 'Desorption electrospray ionisation mass spectrometry of stabilised polyesters reveals activation of hindered amine light stabilisers', Polymer Degradation and Stability, vol. 99, no. 1, pp. 223-232.
- Barner-Kowollik, C, Beuermann, S, Buback, M et al 2014, 'Critically evaluated rate coefficients in radical polymerization-7. Secondary-radical propagation rate coefficients for methyl acrylate in the bulk', Polymer Chemistry, vol. 5, no. 1, pp. 204-212.
- Coote, M, Lin, C & Zavitsas, A 2014, 'Inherent and transferable stabilization energies of carbon-and heteroatom-centred radicals on the same relative scale and their applications', Physical Chemistry Chemical Physics, vol. 16, no. 18, pp. 8686-8696.
- Oehlenschlaeger, K, Mueller, J, Brandt, J et al 2014, 'Adaptable hetero Diels-Alder networks for fast self-healing under mild conditions', Advanced Materials, vol. 26, no. 21, pp. 3561-3566.
- Noble, B, Smith, L & Coote, M 2014, 'The effect of LiNTf2 on the propagation rate coefficient of methyl methacrylate', Polymer Chemistry, vol. 5, no. 17, pp. 4974-4983.
- Marenich, A, Ho, J, Coote, M et al 2014, 'Computational electrochemistry: prediction of liquid-phase reduction potentials', Physical Chemistry Chemical Physics, vol. 16, no. 29, pp. 15068-15106.
- Bloch, W, Burgun, A, Coghlan, C et al. 2014, 'Capturing snapshots of post-synthetic metallation chemistry in metal-organic frameworks', Nature Chemistry, vol. 6, no. 10, pp. 906-912.
- Chen, R, Gryn'ova, G, Wu, Y et al. 2014, 'Mechanisms and energetics of potassium channel block by local anesthetics and antifungal agents', Biochemistry, vol. 53, no. 43, pp. 6786-6792.
- Anderson, P, Petit, A, Ho, J et al 2014, 'Protonated alcohols are examples of complete charge-shift bonds', Journal of Organic Chemistry, vol. 79, no. 21, pp. 9998-10001.
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- Aitken, H, Horvat, S, Coote, M et al 2013, 'Rate coefficients for intramolecular homolytic substitution of oxyacyl radicals at sulfur', Australian Journal of Chemistry, vol. 66, no. 3, pp. 323-329.
- Gryn'ova, G, Marshall, D, Blanksby, S et al 2013, 'Switching radical stability by pH-induced orbital conversion', Nature Chemistry, vol. 5, no. 6, pp. 474-481.
- Guimard, N, Ho, J, Brandt, J et al 2013, 'Harnessing entropy to direct the bonding/debonding of polymer systems based on reversible chemistry', Chemical Science, vol. 4, no. 7, pp. 2752-2759.
- Ho, J, Zheng, J, Meana-Paneda, R et al 2013, 'Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions', Journal of Organic Chemistry, vol. 78, no. 13, pp. 6677-6687.
- Smith, L & Coote, M 2013, 'Effect of temperature and solvent on polymer tacticity in the free-radical polymerization of styrene and methyl methacrylate', Journal of Polymer Science: Part A: Polymer Chemistry, vol. 51, no. 16, pp. 3351-3358.
- Oehlenschlaeger, K, Guimard, N, Brandt, J et al 2013, 'Fast and catalyst-free hetero-Diels-Alder chemistry for on demand cyclable bonding/debonding materials', Polymer Chemistry, vol. 4, no. 16, pp. 4348-4355.
- Noble, B & Coote, M 2013, 'First principles modelling of free-radical polymerisation kinetics', International Reviews in Physical Chemistry, vol. 32, no. 3, pp. 467-513.
- Lee, Z & Coote, M 2013, 'New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation', Physical Chemistry Chemical Physics, vol. 15, no. 39, pp. 16428-16431.
- Gryn'ova, G & Coote, M 2013, 'Origin and scope of long-range stabilizing interactions and associated SOMO-HOMO conversion in distonic radical anions', Journal of the American Chemical Society, vol. 135, no. 41, pp. 15392-15403.
- Altintas, O, Riazi, K, Lee, Z et al. 2013, 'RAFT-based polystyrene and polyacrylate melts under thermal and mechanical stress', Macromolecules, vol. 46, no. 20, pp. 8079-8091.
- Gryn'ova, G, Lin, C & Coote, M 2013, 'Which side-reactions compromise nitroxide mediated polymerization?', Polymer Chemistry, vol. 4, no. 13, pp. 3744-3754.
- Pasfield, L, De La Cruz Rodriguez, L et al 2013, 'Synthesis of (±)-panduratin A and related natural products using the high pressure Diels-Alder reaction', Asian Journal of Organic Chemistry, vol. 2, no. 1, pp. 60-63.
- Coote, M 2012, 'Radical reactivity by computation and experiment', in Krzysztof Matyjaszewski and Martin Möller (ed.), Polymer Science: A Comprehensive Reference, Elsevier, Amsterdam, pp. 39-58.
- Aitken, H, Horvat, S, Schiesser, C et al 2012, 'Rate coefficients for intramolecular homolytic substitution of oxyacyl radicals at selenium', International Journal of Chemical Kinetics, vol. 44, no. 1, pp. 51-58.
- Namazian, M, Zare, H & Coote, M 2012, 'Theoretical study of the oxidation mechanism of hematoxylin in aqueous solution', Australian Journal of Chemistry, vol. 65, no. 5, pp. 486-489.
- Gryn'ova, G, Barakat, J, Blinco, J et al 2012, 'Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells', Chemistry, A European Journal, vol. 18, no. 24, pp. 7582-7593.
- Gryn'ova, G, Ingold, K & Coote, M 2012, '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, vol. 134, no. 31, pp. 12979-12988.
- Sanders, G, Duchateau, R, Lin, C et al 2012, 'End-functional styrene-maleic anhydride copolymers via catalytic chain transfer polymerization', Macromolecules, vol. 45, no. 15, pp. 5923-5933.
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- Heinrich, N, Willis, A, Cade, I et al 2012, 'Reversible Cyclopropane Ring-Cleavage Reactions within Etheno-Bridged [4.3.1]Propelladiene Frameworks Leading to Aza- and Oxa-[5.6.5.6]fenestratetraenes', Chemistry, A European Journal, vol. 18, no. 43, pp. 13585-13588.
- Sundaram, A & Coote, M 2012, '1La and 1Lb states of indole and azaindole: is density functional theory inadequate?', Journal of Chemical Theory and Computation (JCTC), vol. 8, no. 2, pp. 575-584.
- Gordon, D, Chen, R, Ho, J et al 2012, 'Rigid Body Brownian Dynamics as a Tool for Studying Ion Channel Blockers', Journal of Physical Chemistry B, vol. 116, no. 6, pp. 1933-1941.
- Abreu, C, Mendonça, P, Serra, A et al 2012, 'Reversible addition-fragmentation chain transfer polymerization of vinyl chloride', Macromolecules, vol. 45, no. 5, pp. 2200-2208.
- Zhou, J, Guimard, N, Inglis, A et al 2012, 'Thermally reversible Diels-Alder-based polymerization: an experimental and theoretical assessment', Polymer Chemistry, vol. 3, no. 3, pp. 628-639.
- Coote, M 2012, 'Ab initio kinetic modeling of free-radical polymerization', in Da Costa H and Fan M (ed.), Rate Constant Calculation for Thermal Reactions: Methods and Applications, John Wiley & Sons Inc, New Jersey, pp. 283-301.
- Degirmenci, I, Noble, B, Lin, C et al 2012, 'The mechanism of stereoregulation in free-radical polymerization of bulky methacrylates', in Krzysztof Matyjaszewski1, Brent S. Sumerlin2, Nicolay V. Tsarevsky3 (ed.), Progress in Controlled Radical Polymerization: Mechanisms and Techniques, American Chemical Society, Washington DC USA, pp. 15-32.
- Lu, D, Coote, M, Ho, J et al 2012, 'Resolution and improved synthesis of (±)-arsenicin A: a natural adamantane-type tetraarsenical possessing strong anti-acute promelocytic leukemia cell line activity', Organometallics, vol. 31, no. 5, pp. 1808-1816.
- Coote, M & Lin, C 2011, 'Computational Methods for Modeling Free-Radical Polymerization', in Jeffrey Reimers (ed.), Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, John Wiley & Sons Inc, Canada, pp. 435-474.
- Coote, M, Lin, C, Marque, S et al 2011, 'Linear-Free Energy Relationships for Modeling Structure-Reactivity Trends in Controlled Radical Polymerization', Polymer preprints, vol. 44, no. 19, pp. 7568-7583.
- Brittain, D, Pandey, R, Kumari, K et al 2011, 'Competing SN2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes', Chemical Communications, vol. 47, no. 3, pp. 976-978.
- Gryn'ova, G, Hodgson, J & Coote, M 2011, 'Revising the mechanism of polymer autooxidation', Organic and Biomolecular Chemistry, vol. 9, no. 2, pp. 480-490.
- Ho, J, Coote, M & Easton, C 2011, 'The distal effect of N-electron-withdrawing groups on the stability of peptide carbon radicals', Australian Journal of Chemistry, vol. 64, no. 4, pp. 403-408.
- Farrokhpour, H, Mombeini, Z, Namazian, M et al 2011, 'Intermolecular potential energy surface for CS2 dimer', Journal of Computational Chemistry, vol. 32, no. 5, pp. 797-809.
- Isse, A, Lin, C, Coote, M et al 2011, 'Estimation of standard reduction potentials of halogen atoms and alkyl halides', Journal of Physical Chemistry B, vol. 115, no. 4, pp. 678-684.
- Modglin, J, Dunham, J, Gibson, C et al 2011, 'Computational study of the chemistry of 3-phenylpropyl radicals', Journal of Physical Chemistry A, vol. 115, no. 11, pp. 2431-2441.
- Lin, C, Peh, J & Coote, M 2011, 'Effects of chemical structure on the thermodynamic efficiency of radical chain carriers for organic synthesis', Journal of Organic Chemistry, vol. 76, no. 6, pp. 1715-1726.
- Sundaram, A, Coote, M, Lu, D et al. 2011, 'Origin of the unusual ultraviolet absorption of arsenicin A', Journal of Physical Chemistry A, vol. 115, no. 17, pp. 4530-4534.
- Isse, A, Gennaro, A, Lin, C et al 2011, '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, vol. 133, no. 16, pp. 6254-6264.
- Sundaram, A, Coote, M, Kitahara, Y et al. 2011, 'Is the bisphenol a biradical formed in the pyrolysis of polycarbonate?', Journal of Physical Chemistry A, vol. 115, no. 19, pp. 4874-4881.
- Ho, J, Coote, M & Easton, C 2011, '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', Journal of Organic Chemistry, vol. 76, no. 15, pp. 5907-5914.
- Marshall, D, Christian, M, Gryn'ova, G et al 2011, 'Oxidation of 4-substituted TEMPO derivatives reveals modifications at the 1-and 4-positions', Organic and Biomolecular Chemistry, vol. 9, no. 13, pp. 4936-4947.
- Yuriev, E & Coote, M 2011, 'Molecular Modelling: Advances in Biomolecular and Materials Modelling', Australian Journal of Chemistry, vol. 64, no. 7, pp. 885-886.
- Lin, C & Coote, M 2011, 'An Ab Initio Investigation of the Chain-Length Dependence of the Addition-Fragmentation Equilibria in RAFT Polymerization', Australian Journal of Chemistry, vol. 64, no. 6, pp. 747-756.
- Ho, J & Coote, M 2011, 'First-principles prediction of acidities in the gas and solution phase', Wiley Interdisciplinary Reviews - Computational Molecular Science, vol. 1, no. 5, pp. 649-660.
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- Golubev, V, Filippov, A, Chernikova, E et al 2011, 'The Use of Spin Traps for the Kinetic Investigation of Elementary Events of Pseudoliving Radical Reversible Addition-Fragmentation Chain-Transfer Polymerization', Polymer Science: Series C, vol. 53, no. 1, pp. 14-26.
- Modglin, J, Erdely, V, Lin, C et al 2011, 'Hammett Correlations in the Chemistry of 3-Phenylpropyl Radicals', Journal of Physical Chemistry A, vol. 115, no. 51, pp. 14687-14696.
- Junkers, T, Barner-Kowollik, C & Coote, M 2011, 'Revealing model dependencies in "Assessing the RAFT Equilibrium Constant via Model Systems: An EPR Study"', Macromolecular Rapid Communications, vol. 32, no. 23, pp. 1891-1898.
- Ho, J, Klamt, A & Coote, M 2010, 'Comment on the correct use of continuum solvent models', Journal of Physical Chemistry A, vol. 114, no. 51, pp. 13442-13444.
- Ho, J, Coote, M, Franco Perez, M et al 2010, 'First-Principles Prediction of the pKas of Anti-Inflammatory Oxicams', Journal of Physical Chemistry A, vol. 114, no. 44, pp. 11992-12003.
- Nebhani, L, Sinnwell, S, Lin, C et al 2010, 'Strongly electron withdrawing sulfonyldithioformate based RAFT agents for hetero Diels-Alder conjugation', 239th ACS National Meeting Spring Convention, American Chemical Society, Washington United States of America, pp. 324-325.
- Chernikova, E, Golubev, V, Filippov, A et al 2010, 'Use of spin traps to measure the addition and fragmentation rate coefficients of small molecule RAFT-adduct radicals', Polymer Chemistry, vol. 1, no. 9, pp. 1437-1440.
- Kyne, S, Lin, C, Ryu, I et al 2010, 'First determination of the rate constant for ring-closure of an azahexenoyl radical: 6-aza-7-ethyl-5-hexenoyl', Chemical Communications, vol. 46, no. 35, pp. 6521-6523.
- Hodgson, J, Roskop, L, Gordon, M et al 2010, 'Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines', Journal of Physical Chemistry A, vol. 114, no. 38, pp. 10458-10466.
- Namazian, M, Lin, C & Coote, M 2010, 'Benchmark calculations of absolute reduction potential of Ferricinium/Ferrocene couple in nonaqueous solutions', Journal of Theoretical and Computational Chemistry, vol. 6, no. 9, pp. 2721-2725.
- Ho, J, Easton, C & Coote, M 2010, 'The Distal Effect of Electron-Withdrawing Groups and Hydrogen Bonding on the Stability of Peptide Enolates', Journal of the American Chemical Society, vol. 132, no. 15, pp. 5515-5521.
- Ho, J & Coote, M 2010, 'A universal approach for continuum solvent pK a calculations: are we there yet?', Theoretical Chemistry Accounts, vol. 125, no. 1-2, pp. 3-21.
- Coote, M, Lin, C & Zipse, H 2010, 'The Stability of Carbon-Centered Radicals', in Forbes, MDE (ed.), Carbon-Centered Free Radicals and Radical Cations, John Wiley & Sons Inc, New Jersey, pp. 83-104.
- Hodgson, J, Lin, C, Coote, M et al 2010, 'Linear Free-Energy Relationships for the Alkyl Radical Affinities of Nitroxides: A Theoretical Study', Macromolecules, vol. 43, no. 8, pp. 3728-3743.
- Lin, C, Izgorodina, E & Coote, M 2010, 'First Principles Prediction of the Propagation Rate Coefficients of Acrylic and Vinyl Esters: Are We There Yet?', Macromolecules, vol. 43, no. 1, pp. 553-560.
- Hodgson, J & Coote, M 2010, 'Clarifying the Mechanism of the Denisov Cycle: How do Hindered Amine Light Stabilizers Protect Polymer Coatings from Photo-oxidative Degradation?', Macromolecules, vol. 43, no. 10, pp. 4573-4583.
- Coote, M, Lin, C, Beckwith, A et al 2010, 'A comparison of methods for measuring relative radical stabilities of carbon-centred radicals', Physical Chemistry Chemical Physics, vol. 12, no. 33, pp. 9597-9610.
- Chan, B, Coote, M & Radom, L 2010, '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 Theoretical and Computational Chemistry, vol. 6, no. 9, pp. 2647-2653.
- Coote, M, Namazian, M & Wild, S 2010, 'A computational study of the radical ring-opening polymerization of diphosphetanes', Australian Journal of Chemistry, vol. 63, no. 8, pp. 1189-1194.
- Zare, H, Namazian, M & Coote, M 2009, 'Experimental and theoretical studies of electrochemical characteristics of 3,4-dihydroxyphenylacetic acid (DOPAC).', Electrochimica Acta, vol. 54, no. 23, pp. 5353-5357.
- Lin, C & Coote, M 2009, 'How Well Can Theory Predict Addition-Fragmentation Equilibrium Constants in RAFT Polymerization?', Australian Journal of Chemistry, vol. 62, no. 11, pp. 1479-1483.
- Coote, M 2009, 'Quantum-chemical modeling of free-radical polymerization', Macromolecular Theory and Simulations, vol. 18, no. 7-8, pp. 388-400.
- Lin, C, Hodgson, J, Namazian, M et al 2009, 'Comparison of G3 and G4 Theories for Radical Addition and Abstraction Reactions', Journal of Physical Chemistry A, vol. 113, no. 15, pp. 3690-3697.
- Namazian, M & Coote, M 2009, 'Gas-phase acidity, bond dissociation energy and enthalpy of formation of Fluorine-Substituted Benzenes: A theoretical study', Journal of Fluorine Chemistry, vol. 130, no. 7, pp. 621-628.
- Zare, H, Eslami, M, Namazian, M et al 2009, 'Experimental and Theoretical Studies of Redox Reactions of o-Chloranil in Aqueous Solution.', Journal of Physical Chemistry B, vol. 113, no. 23, pp. 8080-8085.
- Namazian, M & Coote, M 2009, 'Proton-transfer tautomerism and enthalpies of formation of some isoquinoline derivatives.', Journal of Chemical Thermodynamics, vol. 41, no. 12, pp. 1446-1448.
- Nebhani, L, Sinnwell, S, Lin, C et al 2009, 'Strongly Electron Deficient Sulfonyldithioformate Based RAFT Agents for Hetero Diels-Alder Conjugation: Computational Design and Experimental Evaluation', Journal of Polymer Science: Part A: Polymer Chemistry, vol. 47, no. 22, pp. 6053-6071.
- Ho, J & Coote, M 2009, 'pKa Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures', Journal of Chemical Theory and Computation (JCTC), vol. 5, no. 2, pp. 295-306.
- Brittain, D, Lin, C, Gilbert, A et al 2009, 'The role of exchange in systematic DFT errors for some organic reactions', Physical Chemistry Chemical Physics, vol. 11, no. 8, pp. 1138-1142.
- Lobachevsky, S, Schiesser, C, Lin, C et al 2008, 'First-Principles Prediction of Rate Coefficients for Free-Radical Cyclization Reactions at Selenium', Journal of Physical Chemistry A, vol. 112, no. 51, pp. 13622-13627.
- Hodgson, J & Coote, M 2008, 'Substituent Effects on the Homolysis of Alkoxyamines and the Implications for NMP', 236th ACS National Meeting Fall Convention, American Chemical Society, Washington United States of America, pp. 285-286.
- Purmova, J, Pauwels, K, Agostini, M et al 2008, 'Experimental and Theoretical Evaluation of the Reactions Leading to Formation of Internal Double Bonds in Suspension PVC', Macromolecules, vol. 41, no. 15, pp. 5527-5539.
- Lin, C, Coote, M, Gennaro, A et al 2008, '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, vol. 130, no. 38, pp. 12762-12774.
- Namazian, M & Coote, M 2008, 'Calculation of the enthalpies of formation and proton affinities of some isoquinoline derivatives', Journal of Chemical Thermodynamics, vol. 40, no. 12, pp. 1627-1631.
- Tang, W, Kwak, Y, Braunecker, W et al 2008, 'Understanding Atom Transfer Radical Polymerization: Effect of Ligand and Initiator Structures on the Equilibrium Constants', Journal of the American Chemical Society, vol. 130, no. 32, pp. 10702-10713.
- Blinco, J, Hodgson, J, Morrow, B et al 2008, 'Experimental and Theoretical Studies of the Redox Potentials of Cyclic Nitroxides', Journal of Organic Chemistry, vol. 73, no. 17, pp. 6763-6771.
- Lin, C, Izgorodina, E & Coote, M 2008, 'How accurate are approximate methods for evaluating partition functions for hindered internal rotations?', Journal of Physical Chemistry A, vol. 112, no. 9, pp. 1956-1964.
- Namazian, M, Zakery, M, Noorbala, M et al 2008, 'Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations', Chemical Physics Letters, vol. 451, no. 1-3, pp. 163-168.
- Coote, M, Krenske, E & Izgorodina, E 2008, 'Quantum-chemical studies of RAFT polymerization: Methodology, structure-reactivity correlations and kinetic implications', in Christopher Barner-Kowollik (ed.), Handbook of RAFT Polymerization, Wiley-VCH Verlag GMBH, Weinheim, pp. 5-49.
- Namazian, M & Coote, M 2008, 'G3 Calculations of the proton affinity and ionization energy of dimethyl methylphosphonate', Journal of Chemical Thermodynamics, vol. 40, no. 7, pp. 1116-1119.
- Namazian, M, Zare, H & Coote, M 2008, 'Determination of the absolute redox potential of Rutin: Experimental and theoretical studies', Biophysical Chemistry, vol. 132, no. 1, pp. 64-68.
- Namazian, M, Siahrostami, S & Coote, M 2008, 'Electron affinity and redox potential of tetrafluoro-p-benzoquinone: A theoretical study', Journal of Fluorine Chemistry, vol. 129, no. 3, pp. 222-225.
- Coote, M, Krenske, E, Maulana, I et al. 2008, 'Reactivity of phosphiranes toward nucleophiles: Theoretical and experimental investigations', Heteroatom Chemistry, vol. 19, no. 2, pp. 178-181.
- Coote, M & Dickerson, A 2008, 'The Measurement and Meaning of Intrinsic Radical Stability: Are Chemical Questions just Problems in Applied Mathematics?', Australian Journal of Chemistry, vol. 61, no. 3, pp. 163-167.
- Coote, M, Krenske, E, Porter, K et al 2008, 'Asymmetric Synthesis of a Tertiary Arsine by Nucleophilic Addition to a Chiral Phosphine-Stabilized Arsenium Salt', Organometallics, vol. 27, no. 19, pp. 5099-5107.
- Krenske, E & Coote, M 2007, 'Effects of Substituents on the Stabilities of Phosphonyl Radicals and their Hydroxyphosphinyl Tautomers', Journal of Physical Chemistry A, vol. 111, no. 33, pp. 8229-8240.
- Izgorodina, E, Lin, C & Coote, M 2007, 'Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules', Physical Chemistry Chemical Physics, vol. 9, no. 20, pp. 2507-2516.
- Coote, M, Hodgson, J, Krenske, E et al. 2007, 'Radical Ring-Opening Polymerization of Phosphorus Heterocylces: Computational Design of Suitable Phosphetane Monomers', Australian Journal of Chemistry, vol. 60, no. 10, pp. 744-753.
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- Harcourt, R, Schaefer, K & Coote, M 2007, 'Some comments on valence bond representations for the radical exchange reaction X + R:Y → X:R + Y', Journal of Physical Chemistry A, vol. 111, no. 50, pp. 13278-13282.
- Longshaw, A, Carland, M, Krenske, E et al. 2007, 'Tris(trimethylsilyl)methane is not an effective mediator of radical reactions', Tetrahedron Letters, vol. 48, no. 32, pp. 5585-5588.
- Coote, M, Hodgson, J, Krenske, E et al. 2007, 'Anionic ring-opening polymerization of small phosphorus heterocycles and their borane adducts: an ab initio investigation', Heteroatom Chemistry, vol. 18, no. 2, pp. 118-128.
- Namazian, M & Coote, M 2007, 'Accurate calculation of absolute one-electron redox potentials of some para-quinone derivitives in acetonitrile', Journal of Physical Chemistry A, vol. 111, no. 30, pp. 7227-7232.
- Lin, C, Coote, M, Petit, A et al 2007, 'Ab Initio Study of the Penultimate Effect for the ATRP Activation Step Using Propylene, Methyl Acrylate, and Methyl Methacrylate Monomers', Macromolecules, vol. 40, no. 16, pp. 5985-5994.
- Hodgson, J, Namazian, M, Bottle, S et al 2007, 'One-Electron Oxidation and Reduction Potentials of Nitroxide Antioxidants: A Theoretical Study', Journal of Physical Chemistry A, vol. 111, no. 51, pp. 13595-13605.
- Moran, D, Jacob, R, Wood, G et al. 2006, 'Rearrangements in model peptide-type radicals via intramolecular hydrogen-atom transfer', Helvetica Chimica Acta, vol. 89, no. 10, pp. 2254-2272.
- Namazian, M, Siahrostami, S, Noorbala, M et al 2006, 'Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using Møller-Plesset perturbation theory', Journal of Molecular Structure: Theochem, vol. 759, pp. 245-247.
- Coote, M & Barner-Kowollik, C 2006, 'Ab initio kinetic modelling in radical polymerization: a paradigm shift in reaction kinetic analysis', Australian Journal of Chemistry, vol. 59, no. 10, pp. 712-718.
- Chaffey-Millar, H, Izgorodina, E, Barner-Kowollik, C et al 2006, 'Radical Addition to Thioketones: Computer-Aided Design of Spin Traps for Controlling Free-Radical Polymerization', Journal of Chemical Theory and Computation (JCTC), vol. 2, no. 6, pp. 1632-1645.
- Krenske, E, Izgorodina, E & Coote, M 2006, 'An Ab Initio Guide to Structure-Reactivity Trends in Reversible Addition Fragmentation Chain Transfer Polymerization', in Krzysztof Matyjaszewski (ed.), Controlled/Living Radical Polymerization: From Synthesis to Materials (ACS Symposium Series 944), American Chemical Society, Washington D.C., pp. 406-420.
- Sandala, G, Smith, D, Coote, M et al 2006, 'Suicide inactivation in the coenzyme B12-dependent enzyme diol dehydratase', in Kevin J Naidoo, John Brady, Martin J Field, Jiali Gao & Michael Hann (ed.), Modelling Molecular Structure and Reactivity in Biological Systems, Royal Society of Chemistry, Cambridge, UK, pp. 174-180.
- Namazian, M, Kalantary-Fotooh, F, Noorbala, M et al 2006, 'Møller-Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids', Journal of Molecular Structure: Theochem, vol. 758, pp. 275-278.
- Namazian, M, Kalantary-Fotooh, F, Noorbala, M et al 2006, 'Møller-Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids', Journal of Molecular Structure: Theochem, vol. 758, no. 2-3, pp. 275-278.
- Barner-Kowollik, C, Buback, M, Charleux, B et al 2006, 'Mechanism and Kinetics of Dithiobenzoate-Mediated RAFT Polymerization. 1. The Current Situation', Journal of Polymer Science: Part A: Polymer Chemistry, vol. 44, no. 20, pp. 5809-5831.
- Namazian, M, Siahrostami, S, Noorbala, M et al 2006, 'Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using Møller-Plesset perturbation theory', Journal of Molecular Structure: Theochem, vol. 759, no. 1-3, pp. 245-247.
- Izgorodina, E & Coote, M 2006, 'Reliable Low-Cost Theoretical Procedures for Studying Addition-Fragmentation in RAFT Polymerization', Journal of Physical Chemistry A, vol. 110, no. 7, pp. 2486-2492.
- Ah Toy, A, Chaffey-Millar, H, Davis, T et al 2006, 'Thioketone spin traps as mediating agents for free radical polymerization processes', Chemical Communications, vol. 2006/8, pp. 835-837.
- Izgorodina, E & Coote, M 2006, 'Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization: Acrylonitrile and vinyl chloride', Chemical Physics, vol. 324, no. 1, pp. 96-110.
- Coote, M, Krenske, E & Izgorodina, E 2006, 'Computational Studies of RAFT Polymerization - Mechanistic Insights and Practical Applications', Macromolecular Rapid Communications, vol. 27, no. 7, pp. 473-497.
- Sandala, G, Smith, D, Coote, M et al 2006, 'Insights into the Hydrogen-Abstraction Reactions of Diol Dehydratase: Relevance to the Catalytic Mechanism and Suicide Inactivation', Journal of the American Chemical Society, vol. 128, no. 10, pp. 3433-3444.
- Coote, M, Izgorodina, E, Krenske, E et al 2006, 'Quantum Chemical Mapping of Initialization Processes in RAFT Polymerization', Macromolecular Rapid Communications, vol. 27, no. 13, pp. 1015-1022.
- Coote, M, Izgorodina, E, Cavigliasso, G et al 2006, 'Addition-Fragmentation Kinetics of Fluorodithioformates (F-RAFT) in Styrene, Vinyl Acetate, and Ethylene Polymerization: An Ab Initio Investigation', Macromolecules, vol. 39, no. 13, pp. 4585-4591.
- Chaffey-Millar, H, Stenzel, M, Davis, T et al 2006, 'Design Criteria for Star Polymer Formation Processes via Living Free Radical Polymerization', Macromolecules, vol. 39, no. 19, pp. 6406-6419.
- Coote, M, Easton, C & Zard, S 2006, 'Factors Affecting the Relative and Absolute Rates of β-Scission of Alkoxythiocarbonyl Radicals and Alkoxycarbonyl Radicals', Journal of Organic Chemistry, vol. 71, no. 13, pp. 4996-4999.
- Izgorodina, E & Coote, M 2006, 'Is the Addition-Fragmentation Step of the RAFT Polymerisation Process Chain Length Dependent?', Macromolecular Theory and Simulations, vol. 15, no. 5, pp. 394-403.
- BarnerKowollik, C, Coote, M, Davis, T et al 2006, Polymerization agent, WO2006122344, Triadic patents.
- Coote, M & Henry, D 2005, 'Computer-aided design of a destabilized RAFT adduct radical: Toward improved RAFT agents for styrene-block-vinyl acetate copolymers', Macromolecules, vol. 38, no. 13, pp. 5774-5779.
- Hodgson, J & Coote, M 2005, 'Propagation mechanisms in ring-opening polymerization of small phosphorus heterocycles: toward free-radical polymerization of phosphines?', Macromolecules, vol. 38, no. 21, pp. 8902-8910.
- Hodgson, J, Green, K & Coote, M 2005, 'Should dithiophosphinate esters function as RAFT agents?', Organic Letters, vol. 7, no. 21, pp. 4581-4584.
- Jackson, C, Liu, J, Coote, M et al 2005, 'The effects of substrate orientation on the mechanism of a phosphotriesterase', Organic and Biomolecular Chemistry, vol. 3, no. 24, pp. 4343-4350.
- Hodgson, J & Coote, M 2005, 'Effects of substituents on the stability of phosphoranyl radicals', Journal of Physical Chemistry A, vol. 109, no. 44, pp. 10013-10021.
- Theis, A, Stenzel, M, Davis, T et al 2005, 'A synthetic approach to a novel class of fluorine-bearing reversible addition-fragmentation chain transfer(RAFT) agents: F-RAFT', Australian Journal of Chemistry, vol. 58, no. 6, pp. 437-441.
- Coote, M 2005, 'The kinetics of addition and fragmentation in reversible addition fragmentation chain transfer polymerization: an ab initio study', Journal of Physical Chemistry A, vol. 109, no. 6, pp. 1230-1239.
- Coote, M & Henry, D 2005, 'Effect of substituents on radical stability in reversible addition fragmentation chain transfer polymerization: an ab initio study', Macromolecules, vol. 38, no. 4, pp. 1415-1433.
- Purmova, J, Pauwels, K, van Zoelen, W et al 2005, 'New insight into the formation of structural defects in poly(vinyl chloride)', Macromolecules, vol. 38, no. 15, pp. 6352-6366.
- Izgorodina, E, Coote, M & Radom, L 2005, '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', Journal of Physical Chemistry A, vol. 109, no. 33, pp. 7558-7566.
- Beare, K & Coote, M 2004, 'What Influences Barrier Heights in Hydrogen Abstraction from Thiols by Carbon-Centered Radicals? A Curve-Crossing Study', Journal of Physical Chemistry A, vol. 108, no. 35, pp. 7211-7221.
- Coote, M, Pross, A & Radom, L 2004, 'Understanding Alkyl Substituent Effects In R-O Bond Dissociation Reactions In Open-And-Closed Shell Systems', in Brandas, E.; Kryachko, E.S. (ed.), Fundamental World of Quantum Chemistry: A Tribute to the memory of Per-Olov L�wdin, Kluwer Academic Publishers, Dordrecht, The Netherlands, pp. 563-579.
- Coote, M 2004, 'A Quantum-Chemical Approach to Understanding Reversible Addition Fragmentation Chain-Transfer Polymerization', Australian Journal of Chemistry, vol. 57, no. 12, pp. 1125-1132.
- Coote, M 2004, 'Ab Initio Study of the Addition-Fragmentation Equilibrium in RAFT Polymerization: When is Polymerization Retarded?', Macromolecules, vol. 37, no. 13, pp. 5023-5031.
- Coote, M & Radom, L 2004, 'Substituent Effects in Xanthate-Mediated Polymerization of Vinyl Acetate: Ab Initio Evidence for an Alternative Fragmentation Pathway', Macromolecules, vol. 37, no. 2, pp. 590-596.
- Sandala, G, Smith, D, Coote, M et al 2004, 'Suicide Inactivation of Dioldehydratase by Glycolaldehyde and Chloroacetaldehyde: an Examinaton of the Reaction Mechanism', Journal of the American Chemical Society, vol. 126, no. 39, pp. 12206-12207.
- Henry, D, Coote, M, Gomez-Balderas, R et al 2004, '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, vol. 126, no. 6, pp. 1732-1740.
- Gomez-Balderas, R, Coote, M, Henry, D et al 2004, 'Reliable Theoretical Procedures for Calculating the Rate of Methyl Radical Addition to Carbon-Carbon Double and Triple Bonds', Journal of Physical Chemistry A, vol. 108, no. 15, pp. 2874-2883.
- Coote, M 2004, 'Reliable Theoretical Procedures for the Calculation of Electronic-Strucure Information in Hydrogen Abstraction Reactions', Journal of Physical Chemistry A, vol. 108, no. 17, pp. 3865-3872.
- Feldermann, A, Coote, M, Stenzel, M et al 2004, 'Consistent Experimental and Theoretical Evidence for Long-Lived Intermediate Radicals in Living Free Radical Polymerization', Journal of the American Chemical Society, vol. 126, no. 48, pp. 15915-15923.
- Barner-Kowollik, C, Davis, T, Coote, M et al 2004, 'Copolymerization', in H F Mark (ed.), Encyclopedia of Polymer Science and Technology (3rd ed), John Wiley & Sons Inc, Hoboken, NJ, pp. 394-445.
- Coote, M 2004, 'Computational Quantum Chemistry for Free-Radical Polymerization', in H F Mark (ed.), Encyclopedia of Polymer Science and Technology (3rd ed), John Wiley & Sons Inc, Hoboken, NJ, pp. 319-371.
- Coote, M, Collins, M & Radom, L 2003, 'Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax', Molecular Physics, vol. 101, no. 9, pp. 1329-1338.
- Coote, M, Pross, A & Radom, L 2003, 'Variable Trends in R-X Bond Dissociation Energies (R = Me, Et, i-Pr, t-Bu)', Organic Letters, vol. 5, no. 24, pp. 4689-4692.
- Barner-Kowollik, C, Coote, M, Davis, T et al 2003, 'The Reversible Addition: Fragmentation Chain Transfer Process and the Strength and Limitations of Modeling: Comment on the Magnitude of the Fragmentation Rate Coefficient', Journal of Polymer Science: Part A: Polymer Chemistry, vol. 41, pp. 2828-2832.
- Gomez-Balderas, R, Coote, M, Henry, D et al 2003, 'What is the Origin of the Contrathermodynamic Behavior in Methyl Radical Addition to Alkynes versus Alkenes?', Journal of Physical Chemistry A, vol. 107, pp. 6082-6090.
- Coote, M & Davis, T 2003, 'Effect of the Copolymer Composition on the K and α Constants of the Mark-Houwink Equation: Comments on a Recent Article by Songkhla and Wootthikanokkhan', Journal of Polymer Science, Part B: Polymer Physics, vol. 41, pp. 655-659.
- Coote, M & Radom, L 2003, 'Ab Initio Evidence for Slow Fragmentation in RAFT Polymerization', Journal of the American Chemical Society, vol. 125, pp. 1490-1491.
- Coote, M, Gordon, D, Hutchings, L et al 2003, 'Neutron reflectometry investigation of polymer-polymer reactions at the interface between immiscible polymers', Polymer, vol. 44, no. 25, pp. 7689-7700.
- Davis, T, Heuts, J, Barner-Kowollik, C et al 2002, 'Transfer and Propagation Reactions in Free-Radical Copolymerization', Macromolecular Symposia, vol. 182, no. 1, pp. 131-148.
- Coote, M & Davis, T 2002, 'Copolymerization Kinetics', in Krzysztof Matyjaszewski and Thomas P Davis (ed.), Handbook of Radical Polymerization, Wiley Interscience, Canada, pp. 263-300.
- Coote, M, Wood, G & Radom, L 2002, 'Methyl radical addition to C=S double bonds: Kinetic versus thermodynamic preferences', Journal of Physical Chemistry A, vol. 106, no. 50, pp. 12124-12138.
- Coote, M & Davis, T 2001, 'Solvent Effects on Free Radical Polymerization', in George Wypych (ed.), Handbook of Solvents, ChemTec Publishing, Ontario, Canada, pp. 777-797.
- Coote, M, Davis, T & Radom, L 2000, 'Models for Free-Radical Copolymerization Propagation Kinetics', ACS Symposium on Controlled/Living Radical Polymerization, ed. Matyjaszewski, K., American Chemical Society, Washington, DC, pp. 82?92.
- Coote, M, Davis, T & Radom, L 1999, 'Conformational dependence of the penultimate unit effect in free-radical copolymerization', Macromolecules, vol. 32, pp. 5270?5276.
- Coote, M, Davis, T & Radom, L 1999, 'Effect of the penultimate unit on radical stability and reactivity in free-radical polymerization', Macromolecules, vol. 32, pp. 2935?2940.
- Coote, M, Davis, T & Radom, L 1999, 'The effect of remote substituents in free radical addition reactions: new evidence for the penultimate unit effect', Journal of Molecular Structure: Theochem, vol. 461?462, pp. 91?96.
Projects and Grants
Grants information is drawn from ARIES. To add or update Projects or Grants information please contact your College Research Office.
- Multi-angle in-operando mapping of nanoscale electro/photo-redox reactions (Secondary Investigator)
- Counter Improvised Thread Grand Challenge (CITCG) - Fergus Rogers (Primary Investigator)
- Controlling chemical reactions via pH-switchable electrostatic catalysis (Primary Investigator)
- Australian High Field EPR Facility (Secondary Investigator)
- Maintaining and enhancing merit-based access to the NCI National Facility (Secondary Investigator)
- pH Switchable Control Agents for Free-Radical Polymerizaton (Primary Investigator)
- Evaluation of Design of Potential Pharmaceutical Compounds without the Use of Animals’ (Primary Investigator)
- Controlling polymer microstructure with structured Lewis acids (Primary Investigator)
- Flow Reactor Chemical Synthesis Facility (Secondary Investigator)
- ARC Centre of Excellence for Electromaterials Science (Secondary Investigator)
- Characterising and exploiting hydrogen tunnelling in environmentally and medically important enzymes (Primary Investigator)
- Understanding and controlling the Stereochemistry of Free-Radical Polymerisation (Primary Investigator)
- Advanced EPR Facilities for Chemical, Biological and Materials Sciences (Secondary Investigator)
- Supramolecular Rip-n-Sew - new computational Tools for Modelling supermolecules (Primary Investigator)
- ARC Centre of Excellence - Centre for Free Radical Chemistry and Biotechnology (Secondary Investigator)
