Michelle Coote
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Australian polymer chemist
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Michelle Cootechemistry Degrees
Chemistry
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Polymer Chemistry
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#67
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Chemistry
Why Is Michelle Coote Influential?
(Suggest an Edit or Addition)According to Wikipedia, Michelle Louise Coote FRSC FAA is an Australian polymer chemist. She has published extensively in the fields of polymer chemistry, radical chemistry and computational quantum chemistry. She is an Australian Research Council Future Fellow, Fellow of the Royal Society of Chemistry and Fellow of the Australian Academy of Science .
Michelle Coote's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Electrostatic catalysis of a Diels–Alder reaction (2016) (439)
- Understanding atom transfer radical polymerization: effect of ligand and initiator structures on the equilibrium constants. (2008) (430)
- A universal approach for continuum solvent pKa calculations: are we there yet? (2009) (378)
- Comment on the correct use of continuum solvent models. (2010) (363)
- Mechanism and kinetics of dithiobenzoate-mediated RAFT polymerization. I. The current situation (2006) (353)
- Computational electrochemistry: prediction of liquid-phase reduction potentials. (2014) (288)
- Deep Learning in Chemistry (2019) (257)
- Adaptable Hetero Diels–Alder Networks for Fast Self‐Healing under Mild Conditions (2014) (209)
- Ab initio evaluation of the thermodynamic and electrochemical properties of alkyl halides and radicals and their mechanistic implications for atom transfer radical polymerization. (2008) (207)
- Molecular dynamics-driven drug discovery: leaping forward with confidence. (2017) (193)
- 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. (2005) (162)
- Benchmark Calculations of Absolute Reduction Potential of Ferricinium/Ferrocene Couple in Nonaqueous Solutions. (2010) (154)
- Revising the mechanism of polymer autooxidation. (2011) (150)
- Estimation of standard reduction potentials of halogen atoms and alkyl halides. (2011) (147)
- Capturing snapshots of post-synthetic metallation chemistry in metal–organic frameworks (2014) (139)
- Consistent experimental and theoretical evidence for long-lived intermediate radicals in living free radical polymerization. (2004) (134)
- Switching radical stability by pH-induced orbital conversion. (2013) (126)
- pKa Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures. (2009) (124)
- The reversible addition-fragmentation chain transfer process and the strength and limitations of modeling: Comment on “the magnitude of the fragmentation rate coefficient” (2003) (124)
- The mechanism of the propagation step in free-radical copolymerisation (1999) (122)
- Mechanism of carbon-halogen bond reductive cleavage in activated alkyl halide initiators relevant to living radical polymerization: theoretical and experimental study. (2011) (120)
- One-electron oxidation and reduction potentials of nitroxide antioxidants: a theoretical study. (2007) (117)
- Experimental and theoretical studies of the redox potentials of cyclic nitroxides. (2008) (113)
- Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions? (2007) (112)
- Ab initio evidence for slow fragmentation in RAFT polymerization. (2003) (107)
- Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box. (2018) (101)
- Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization : Acrylonitrile and vinyl chloride (2006) (100)
- First‐principles prediction of acidities in the gas and solution phase (2011) (98)
- Computational studies of RAFT polymerization-mechanistic insights and practical applications (2006) (97)
- Ab Initio Study of the Addition−Fragmentation Equilibrium in RAFT Polymerization: When Is Polymerization Retarded? (2004) (96)
- New insights into the mechanism of amine/nitroxide cycling during the hindered amine light stabilizer inhibited oxidative degradation of polymers. (2012) (96)
- Origin and scope of long-range stabilizing interactions and associated SOMO-HOMO conversion in distonic radical anions. (2013) (93)
- Electrochemical and Electrostatic Cleavage of Alkoxyamines. (2018) (92)
- Reliable Theoretical Procedures for the Calculation of Electronic-Structure Information in Hydrogen Abstraction Reactions (2004) (92)
- Critically evaluated rate coefficients in radical polymerization – 7. Secondary-radical propagation rate coefficients for methyl acrylate in the bulk (2014) (89)
- A comparison of methods for measuring relative radical stabilities of carbon-centred radicals. (2010) (86)
- Accurate calculation of absolute one-electron redox potentials of some para-quinone derivatives in acetonitrile. (2007) (86)
- Design Criteria for Star Polymer Formation Processes via Living Free Radical Polymerization (2006) (85)
- Discrete and Stereospecific Oligomers Prepared by Sequential and Alternating Single Unit Monomer Insertion. (2018) (84)
- Substituent Effects in Xanthate-Mediated Polymerization of Vinyl Acetate: Ab Initio Evidence for an Alternative Fragmentation Pathway (2004) (82)
- Effect of Substituents on Radical Stability in Reversible Addition Fragmentation Chain Transfer Polymerization: An ab Initio Study (2005) (77)
- Clarifying the Mechanism of the Denisov Cycle: How do Hindered Amine Light Stabilizers Protect Polymer Coatings from Photo-oxidative Degradation? (2010) (73)
- The kinetics of addition and fragmentation in reversible addition fragmentation chain transfer polymerization: An ab initio study. (2005) (71)
- A mechanistic perspective on solvent effects in free-radical copolymerization (1998) (69)
- Reliable low-cost theoretical procedures for studying addition-fragmentation in RAFT polymerization. (2006) (67)
- Ab Initio Study of the Penultimate Effect for the ATRP Activation Step Using Propylene, Methyl Acrylate, and Methyl Methacrylate Monomers (2007) (66)
- How Accurate Are Approximate Methods for Evaluating Partition Functions for Hindered Internal Rotations? (2008) (66)
- Linear-free energy relationships for modeling structure-reactivity trends in controlled radical polymerization (2011) (64)
- Reliable Theoretical Procedures for Calculating the Rate of Methyl Radical Addition to Carbon−Carbon Double and Triple Bonds (2004) (64)
- Theory and practice of uncommon molecular electronic configurations (2015) (63)
- Wavelength Dependence of Light-Induced Cycloadditions. (2017) (63)
- First Principles Prediction of the Propagation Rate Coefficients of Acrylic and Vinyl Esters: Are We There Yet? (2010) (61)
- Mechanistically Guided Predictive Models for Ligand and Initiator Effects in Copper-Catalyzed Atom Transfer Radical Polymerization (Cu-ATRP). (2019) (61)
- Copolymerization Propagation Kinetics of Styrene and Methyl Methacrylate-Revisited. 2. Kinetic Analysis (1997) (61)
- Computational design of cyclic nitroxides as efficient redox mediators for dye-sensitized solar cells. (2012) (61)
- Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations (2008) (60)
- Synthetic Catalysts Inspired by Hydrolytic Enzymes (2018) (59)
- Fast and catalyst-free hetero-Diels–Alder chemistry for on demand cyclable bonding/debonding materials (2013) (59)
- Quantum chemical mapping of initialization processes in RAFT polymerization (2006) (57)
- Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines. (2010) (56)
- Reproducible flaws unveil electrostatic aspects of semiconductor electrochemistry (2017) (55)
- The evolution of multiple active site configurations in a designed enzyme (2018) (55)
- Reversible addition-fragmentation chain transfer polymerization of vinyl chloride (2012) (55)
- Use of spin traps to measure the addition and fragmentation rate coefficients of small molecule RAFT-adduct radicals† (2010) (52)
- 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 (1999) (51)
- Chemoselective Switch in the Asymmetric Organocatalysis of 5H-Oxazol-4-ones and N-Itaconimides: Addition-Protonation or [4+2] Cycloaddition. (2016) (51)
- Effect of the ester side-chain on the propagation kinetics of alkyl methacrylates - An entropic or enthalpic effect? (1998) (51)
- New insight into the formation of structural defects in poly(vinyl chloride) (2005) (51)
- Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules. (2007) (50)
- The role of exchange in systematic DFT errors for some organic reactions. (2009) (50)
- Computer-Aided Design of a Destabilized RAFT Adduct Radical: Toward Improved RAFT Agents for Styrene-block-Vinyl Acetate Copolymers (2005) (49)
- Quantum-chemical modeling of free-radical polymerization (2009) (48)
- Addition-Fragmentation Kinetics of Fluorodithioformates (F-RAFT) in Styrene, Vinyl Acetate, and Ethylene Polymerization: An Ab Initio Investigation (2006) (48)
- Addition Fragmentation Chain Transfer (RAFT) Agents: F-RAFT (2005) (46)
- Thermally reversible Diels–Alder-based polymerization: an experimental and theoretical assessment (2012) (45)
- TEMPO Monolayers on Si(100) Electrodes: Electrostatic Effects by the Electrolyte and Semiconductor Space-Charge on the Electroactivity of a Persistent Radical. (2016) (45)
- Mechanical Stretching-Induced Electron-Transfer Reactions and Conductance Switching in Single Molecules. (2017) (45)
- First principles modelling of free-radical polymerisation kinetics (2013) (44)
- Which side-reactions compromise nitroxide mediated polymerization? (2013) (44)
- Experimental demonstration of pH-dependent electrostatic catalysis of radical reactions† †Electronic supplementary information (ESI) available: Detailed experimental methods and data. See DOI: 10.1039/c5sc01307k (2015) (44)
- Effect of the penultimate unit on radical stability and reactivity in free-radical polymerization (1999) (44)
- Strongly electron deficient sulfonyldithioformate based RAFT agents for hetero Diels‐Alder conjugation: Computational design and experimental evaluation (2009) (43)
- Methyl Radical Addition to CS Double Bonds: Kinetic versus Thermodynamic Preferences (2002) (42)
- Linear Free-Energy Relationships for the Alkyl Radical Affinities of Nitroxides: A Theoretical Study (2010) (42)
- Harnessing entropy to direct the bonding/debonding of polymer systems based on reversible chemistry (2013) (42)
- First-principles prediction of the pK(a)s of anti-inflammatory oxicams. (2010) (42)
- Comparison of G3 and G4 theories for radical addition and abstraction reactions. (2009) (41)
- Variable trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu). (2003) (41)
- Copolymerization propagation kinetics of styrene and methyl methacrylate - Revisited. 1. Pulsed laser polymerization study (1997) (41)
- Comparison of the kinetics and thermodynamics for methyl radical addition to C=C, C=O, and C=S double bonds. (2004) (41)
- Thioketone spin traps as mediating agents for free radical polymerization processes. (2006) (40)
- Metal‒single-molecule‒semiconductor junctions formed by a radical reaction bridging gold and silicon electrodes. (2019) (40)
- Synthetic applications of light, electricity, mechanical force and flow (2019) (40)
- Toward a Quantitative Description of Radical Photoinitiator Structure–Reactivity Correlations (2016) (39)
- (1)La and (1)Lb States of Indole and Azaindole: Is Density Functional Theory Inadequate? (2012) (36)
- Conformational dependence of the penultimate unit effect in free-radical copolymerization (1999) (36)
- Determination of the absolute redox potential of Rutin: experimental and theoretical studies. (2008) (36)
- Is the addition-fragmentation step of the RAFT polymerisation process chain length dependent? (2006) (35)
- 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. (2016) (35)
- Oxidation of 4-substituted TEMPO derivatives reveals modifications at the 1- and 4-positions. (2011) (35)
- Experimental and theoretical studies of redox reactions of o-chloranil in aqueous solution. (2009) (35)
- Simple Design of an Enzyme-Inspired Supported Catalyst Based on a Catalytic Triad (2017) (35)
- The Fate of the Peroxyl Radical in Autoxidation: How Does Polymer Degradation Really Occur? (2018) (33)
- The corona of a surface bubble promotes electrochemical reactions (2020) (33)
- G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: Modifications to G4 and G4(MP2) for the Treatment of Medium-Sized Radicals. (2010) (33)
- Asymmetric [4 + 2] annulation of 5H-thiazol-4-ones with a chiral dipeptide-based Brønsted base catalyst† †Electronic supplementary information (ESI) available. CCDC 1419574, 1419583, and 1463891. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc02039a (2016) (32)
- Theoretical calculation of reduction potentials (2015) (32)
- How Well Can Theory Predict Addition–Fragmentation Equilibrium Constants in RAFT Polymerization? (2009) (32)
- Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions. (2013) (31)
- Nitroxide-Mediated Polymerization of Vinyl Chloride at Low Temperature: Kinetic and Computational Studies (2016) (30)
- First determination of the rate constant for ring-closure of an azahexenoyl radical: 6-aza-7-ethyl-5-hexenoyl. (2010) (30)
- Electrochemistry on Tribocharged Polymers Is Governed by the Stability of Surface Charges Rather than Charging Magnitude. (2019) (30)
- Møller–Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids (2006) (30)
- What influences barrier heights in hydrogen abstraction from thiols by carbon-centered radicals? A curve-crossing study (2004) (30)
- Modeling Flexible Molecules in Solution: A pKa Case Study. (2017) (29)
- Design of Redox/Radical Sensing Molecules via Nitrile Imine-Mediated Tetrazole-ene Cycloaddition (NITEC). (2015) (29)
- Multihydroxy-Anthraquinone Derivatives as Free Radical and Cationic Photoinitiators of Various Photopolymerizations under Green LED. (2018) (29)
- Rearrangements in Model Peptide‐Type Radicals via Intramolecular Hydrogen‐Atom Transfer (2006) (29)
- Termination Mechanism of the Radical Polymerization of Acrylates. (2016) (29)
- Enantioselective Vinylogous Amination of 5-Alkyl-4-nitroisoxazoles with a Dipeptide-Based Guanidinium Phase-Transfer Catalyst. (2018) (28)
- Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax (2003) (28)
- Entropy driven chain effects on ligation chemistry (2014) (28)
- Determination of propagation rate coefficients for an α-substituted acrylic ester: pulsed laser polymerization of dimethyl itaconate (2000) (28)
- The effects of substrate orientation on the mechanism of a phosphotriesterase. (2005) (27)
- Disubstituted Aminoanthraquinone-Based Photoinitiators for Free Radical Polymerization and Fast 3D Printing under Visible Light (2018) (27)
- Resolution and improved synthesis of (±)-arsenicin A: A natural adamantane-type tetraarsenical possessing strong anti-acute promelocytic leukemia cell line activity (2012) (26)
- TEMPO-Me: An Electrochemically Activated Methylating Agent. (2019) (26)
- Effect of Chemical Structure on the Electrochemical Cleavage of Alkoxyamines (2019) (26)
- Oriented Internal Electrostatic Fields Cooperatively Promote Ground & Excited State Reactivity: A Case Study in Photochemical CO2 Capture. (2019) (26)
- Insights into the hydrogen-abstraction reactions of diol dehydratase: relevance to the catalytic mechanism and suicide inactivation. (2006) (25)
- Disubstituted Aminoanthraquinone-Based Multicolor Photoinitiators: Photoinitiation Mechanism and Ability of Cationic Polymerization under Blue, Green, Yellow, and Red LEDs (2018) (25)
- Internal Oriented Electric Fields as a Strategy for Selectively Modifying Photochemical Reactivity. (2018) (25)
- Methods to Improve the Calculations of SMD Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling and Using Explicit Solvent Molecules. (2019) (25)
- First-principles prediction of rate coefficients for free-radical cyclization reactions at selenium. (2008) (25)
- Ambient Temperature Transition-Metal-Free Dissociative Electron Transfer Reversible Addition–Fragmentation Chain Transfer Polymerization (DET-RAFT) of Methacrylates, Acrylates, and Styrene (2016) (25)
- Experimental and theoretical studies of electrochemical characteristics of 3,4-dihydroxyphenylacetic acid (DOPAC) (2009) (24)
- RAFT-based polystyrene and polyacrylate melts under thermal and mechanical stress (2013) (24)
- Copolymerization propagation kinetics of para-substituted styrenes: a critical test of the implicit penultimate model (1999) (24)
- What is the origin of the contrathermodynamic behavior in methyl radical addition to alkynes versus alkenes (2003) (23)
- Can electrostatic catalysis of Diels-Alder reactions be harnessed with pH-switchable charged functional groups? (2018) (23)
- The effect of remote substituents in free radical addition reactions: new evidence for the penultimate unit effect (1999) (23)
- The effect of remote substituents in free radical addition reactions: new evidence for the penultimate unit effect (1999) (23)
- Experimental and theoretical evaluation of the reactions leading to formation of internal double bonds in suspension PVC (2008) (23)
- Propagation Kinetics of Para-Substituted Styrenes: A Test of the Applicability of the Hammett Relationship to Free-Radical Polymerization (1999) (23)
- Effect of Substituents on the Stability of Sulfur-Centered Radicals. (2016) (23)
- 4-Halogeno-3,5-dimethyl-1H-pyrazole-1-carbodithioates: versatile reversible addition fragmentation chain transfer agents with broad applicability (2017) (23)
- Radical Addition to Thioketones: Computer-Aided Design of Spin Traps for Controlling Free-Radical Polymerization. (2006) (23)
- End-Functional Styrene−Maleic Anhydride Copolymers via Catalytic Chain Transfer Polymerization (2012) (22)
- Photoinitiation Mechanism and Ability of Monoamino-Substituted Anthraquinone Derivatives as Cationic Photoinitiators of Polymerization under LEDs. (2019) (22)
- Efficient Photoinitiating System Based on Diaminoanthraquinone for 3D Printing of Polymer/Carbon Nanotube Nanocomposites under Visible Light (2019) (22)
- Ordered Solvents and Ionic Liquids Can be Harnessed for Electrostatic Catalysis. (2020) (21)
- Effect of heteroatom and functionality substitution on the oxidation potential of cyclic nitroxide radicals: role of electrostatics in electrochemistry. (2018) (21)
- Electrostatic Switching between SN1 and SN2 Pathways. (2019) (20)
- A multifunctional surfactant catalyst inspired by hydrolases (2020) (20)
- Electron affinity and redox potential of tetrafluoro-p-benzoquinone: A theoretical study (2008) (20)
- Reversing RAFT Polymerization: Near-Quantitative Monomer Generation Via a Catalyst-Free Depolymerization Approach (2021) (20)
- Conformational Disorganization within the Active Site of a Recently Evolved Organophosphate Hydrolase Limits Its Catalytic Efficiency. (2016) (20)
- A pH-Switchable Electrostatic Catalyst for the Diels-Alder Reaction: Progress toward Synthetically Viable Electrostatic Catalysis. (2019) (20)
- Revealing model dependencies in "Assessing the RAFT equilibrium constant via model systems: an EPR study". (2011) (19)
- Protonated alcohols are examples of complete charge-shift bonds. (2014) (19)
- Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using Møller–Plesset perturbation theory (2006) (19)
- Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave. (2016) (19)
- Propagation Mechanisms in Ring-Opening Polymerization of Small Phosphorus Heterocycles: Toward Free-Radical Polymerization of Phosphines? (2005) (19)
- The distal effect of electron-withdrawing groups and hydrogen bonding on the stability of peptide enolates. (2010) (19)
- Comparison of Thiyl, Alkoxyl, and Alkyl Radical Addition to Double Bonds: The Unusual Contrasting Behavior of Sulfur and Oxygen Radical Chemistry. (2016) (18)
- Computational design of pH-switchable control agents for nitroxide mediated polymerization. (2017) (18)
- Protonation state of F420H2 in the prodrug-activating deazaflavin dependent nitroreductase (Ddn) from Mycobacterium tuberculosis. (2016) (18)
- Inherent and transferable stabilization energies of carbon- and heteroatom-centred radicals on the same relative scale and their applications. (2014) (18)
- Mechanistic insights into ozone-initiated oxidative degradation of saturated hydrocarbons and polymers. (2016) (18)
- Effects of chemical structure on the thermodynamic efficiency of radical chain carriers for organic synthesis. (2011) (17)
- Directionality and the Role of Polarization in Electric Field Effects on Radical Stability (2017) (17)
- Ribulose 1,5-bisphosphate carboxylase/oxygenase activates O2 by electron transfer (2020) (17)
- G3 Calculations of the proton affinity and ionization energy of dimethyl methylphosphonate (2008) (17)
- Gas-phase acidity, bond dissociation energy and enthalpy of formation of fluorine-substituted benzenes: A theoretical study (2009) (17)
- Asymmetric Synthesis of a Tertiary Arsine by Nucleophilic Addition to a Chiral Phosphine-Stabilized Arsenium Salt (2008) (16)
- Ab Initio Kinetic Modelling in Radical Polymerization: A Paradigm Shift in Reaction Kinetic Analysis (2006) (16)
- Competing S(N)2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes. (2011) (16)
- Macromol. Theory Simul. 7‐8/2009 (2009) (16)
- Effect of temperature and solvent on polymer tacticity in the free‐radical polymerization of styrene and methyl methacrylate (2013) (16)
- An Ab Initio Guide to Structure-Reactivity Trends in Reversible Addition Fragmentation Chain Transfer Polymerization (2006) (15)
- An Ab Initio Investigation of the Chain-Length Dependence of the Addition–Fragmentation Equilibria in RAFT Polymerization (2011) (15)
- Electrostatics and Electrochemistry: Mechanism and Scope of Charge-Transfer Reactions on the Surface of Tribocharged Insulators. (2021) (15)
- The effect of LiNTf2 on the propagation rate coefficient of methyl methacrylate (2014) (15)
- A Quantum-Chemical Approach to Understanding Reversible Addition Fragmentation Chain-Transfer Polymerization (2004) (15)
- Highly Enantio- and Diastereoselective [4 + 2] Cycloaddition of 5H-oxazol-4-ones with N-Maleimides. (2016) (15)
- Intermolecular potential energy surface for CS2 dimer (2011) (14)
- Should dithiophosphinate esters function as RAFT agents? (2005) (14)
- Propagation rate coefficients for styrene solution polymerization in dimethyl formamide and acetonitrile (2000) (14)
- Mechanism of Oxidative Alkoxyamine Cleavage: The Surprising Role of the Solvent and Supporting Electrolyte (2019) (13)
- Neutron reflectometry investigation of polymer-polymer reactions at the interface between immiscible polymers (2003) (13)
- The effects of Lewis acid complexation on type I radical photoinitiators and implications for pulsed laser polymerization (2016) (13)
- The Measurement and Meaning of Intrinsic Radical Stability: Are Chemical Questions just Problems in Applied Mathematics? (2008) (13)
- Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism. (2004) (12)
- Switchable Interfaces: Redox Monolayers on Si(100) by Electrochemical Trapping of Alcohol Nucleophiles (2018) (12)
- Experimental evidence for competitive N - O and O - C bond homolysis in gas-phase alkoxyamines (2015) (12)
- Establishing the True Structure of the Sorbicillinoid-Derived Isolate Rezishanone C by Total Synthesis. (2017) (12)
- Rate coefficients for intramolecular homolytic substitution of oxyacyl radicals at selenium (2012) (12)
- Calculation of the enthalpies of formation and proton affinities of some isoquinoline derivatives (2008) (12)
- Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F420H2-Dependent Enzymes. (2016) (12)
- Effects of substituents on the stability of phosphoranyl radicals. (2005) (12)
- Factors affecting the relative and absolute rates of beta-scission of alkoxythiocarbonyl radicals and alkoxycarbonyl radicals. (2006) (12)
- Synthesis of (±)-Panduratin A and Related Natural Products Using the High Pressure Diels–Alder Reaction (2013) (12)
- Recent advances in the chemistry of benzo[e][1,2,4]triazinyl radicals. (2020) (12)
- Diradical Generation via Relayed Proton-Coupled Electron Transfer. (2022) (11)
- Polymerization of Vinyl Chloride at Ambient Temperature Using Macromolecular Design via the Interchange of Xanthate: Kinetic and Computational Studies (2020) (11)
- Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol (2017) (11)
- Quantum-Chemical Studies of RAFT Polymerization: Methodology, Structure-Reactivity Correlations and Kinetic Implications (2008) (11)
- Desorption electrospray ionisation mass spectrometry of stabilised polyesters reveals activation of hindered amine light stabilisers (2014) (11)
- 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 (1999) (10)
- Transfer and propagation reactions in free-radical copolymerization (2002) (10)
- Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers. (2021) (10)
- Using inherent radical stabilization energies to predict unknown enthalpies of formation and associated bond dissociation energies of complex molecules (2016) (9)
- New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation. (2013) (9)
- Molecular ‘time‐machines’ to unravel key biological events for drug design (2017) (9)
- A mechanistic perspective on atom transfer radical polymerization (2020) (9)
- Rigid body Brownian dynamics as a tool for studying ion channel blockers. (2012) (9)
- Is the bisphenol A biradical formed in the pyrolysis of polycarbonate? (2011) (9)
- OH , F ) : A Surprising Shortcoming of Density Functional Theory (9)
- The Stability of Carbon-Centered Radicals (2010) (9)
- 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. (2011) (9)
- Chemoselective Switch in the Asymmetric Organocatalysis of 5H-Oxazol-4-ones and N-Itaconimides: Addition—Protonation or [4 + 2] Cycloaddition. (2016) (9)
- Origin of the unusual ultraviolet absorption of Arsenicin A. (2011) (8)
- Computational Evaluation of the Oxidative Cleavage of Triazine Derivatives for Electrosynthesis (2019) (8)
- The use of spin traps for the kinetic investigation of elementary events of pseudoliving radical reversible addition-fragmentation chain-transfer polymerization (2011) (8)
- Substituent Effects on Photoinitiation Ability of Monoaminoanthraquinone-Based Photoinitiating Systems for Free Radical Photopolymerization under LEDs. (2020) (8)
- Computational Quantum Chemistry for Free-Radical Polymerization (2004) (8)
- Selective Bond Cleavage in RAFT Agents Promoted by Low‐Energy Electron Attachment (2021) (8)
- Hammett correlations in the chemistry of 3-phenylpropyl radicals. (2011) (8)
- Electrostatically Tuning the Photodissociation of the Irgacure 2959 Photoinitiator in the Gas Phase by Cation Binding. (2020) (8)
- The Distal Effect of N-Electron-withdrawing Groups on the Stability of Peptide Carbon Radicals† (2011) (7)
- The mechanism of stereoregulation in free-radical polymerization of bulky methacrylates (2012) (7)
- Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors. (2019) (7)
- Experimental and Theoretical Comparison of Addition–Fragmentation Pathways of Diseleno- and Dithiocarbamate RAFT Agents (2019) (7)
- Pulsed laser polymerisation studies of methyl methacrylate in the presence of AlCl3 and ZnCl2 – evidence of propagation catalysis (2017) (7)
- Reactivity of phosphiranes toward nucleophiles: Theoretical and experimental investigations (2008) (7)
- Effects of substituents on the stabilities of phosphonyl radicals and their hydroxyphosphinyl tautomers. (2007) (7)
- Rational Design of Highly Activating Ligands for Cu-based Atom Transfer Radical Polymerization. (2019) (7)
- Sulfur Derivatives of the Natural Polyarsenical Arsenicin A: Biologically Active, Organometallic Arsenic–Sulfur Cages Related to the Minerals Realgar and Uzonite (2015) (7)
- Reversible cyclopropane ring-cleavage reactions within etheno-bridged [4.3.1]propelladiene frameworks leading to aza- and oxa-[5.6.5.6]fenestratetraenes. (2012) (7)
- Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small Molecule Hetero- and Carbo-Cyclic Pyrolysis Products. (2020) (7)
- Mesolytic Versus Homolytic Cleavage in Photochemical Nitroxide-Mediated Polymerization (2020) (7)
- Bias-Free Chemically Diverse Test Sets from Machine Learning. (2017) (7)
- Evaluation of a chiral cubane-based Schiff base ligand in asymmetric catalysis reactions (2012) (6)
- 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. (2018) (6)
- Computational Evaluation of the Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation (2013) (6)
- A mild, efficient and catalyst-free thermoreversible ligation system based on dithiooxalates (2016) (6)
- Models for Free-Radical Copolymerization Propagation Kinetics (1999) (6)
- Determination of the propagation rate coefficient for 3-(tris(trimethylsilyloxy)silyl) propyl methacrylate by pulsed-laser polymerization (2000) (6)
- Strategies for Red-Shifting Type I Photoinitiators: Internal Electric Fields versus Lewis Acids versus Increasing Conjugation (2019) (6)
- Theoretical Study of the Oxidation Mechanism of Hematoxylin in Aqueous Solution (2012) (6)
- Peptidomimetic Star Polymers for Targeting Biological Ion Channels (2016) (6)
- Mechanistic Perspectives on Stereocontrol in Lewis Acid-Mediated Radical Polymerization: Lessons from Small-Molecule Synthesis (2015) (6)
- Redox isomerization/(3 + 2) allenoate annulation by auto-tandem phosphine catalysis. (2021) (6)
- Tris(trimethylsilyl)methane is not an effective mediator of radical reactions (2007) (6)
- Inclusion of More Physics Leads to Less Data: Learning the Interaction Energy as a Function of Electron Deformation Density with Limited Training Data. (2022) (6)
- Computational Optimization of Alkoxyamine-Based Electrochemical Methylation. (2020) (6)
- Linear-free energy relationships for modeling structure-reactivity trends in controlled radical polymerization (short paper) (2011) (5)
- Computational Assessment of Verdazyl Derivatives for Electrochemical Generation of Carbon-Centered Radicals (2019) (5)
- Luciferase‐free Luciferin Electrochemiluminescence (2022) (5)
- Anionic ring-opening polymerization of small phosphorus heterocycles and their borane adducts: an ab initio investigation (2007) (5)
- Tuning Photoenolization-Driven Cycloadditions Using Theory and Spectroscopy. (2022) (5)
- Radical Ring-Opening Polymerization of Phosphorus Heterocycles: Computational Design of Suitable Phosphetane Monomers (2007) (5)
- Static Electrification of Plastics under Friction: The Position of Engineering‐Grade Polyethylene Terephthalate in the Triboelectric Series (2019) (5)
- The Measurement and Meaning of Radical Reactivity Ratios (1998) (5)
- Decoloration rates of a photomerocyanine dye as a visual probe into hydrogen bonding interactions. (2015) (4)
- Determination of free-radical rate coefficients using pulsed-laser polymerization (1996) (4)
- Effects of Ionization on Tacticity and Propagation Kinetics in Methacrylic Acid Polymerization (2015) (4)
- Quantitative Analysis of Step-Growth Polymers by Size Exclusion Chromatography. (2016) (4)
- What's in an atom? A comparison of carbon and silicon-centered amidinium···carboxylate frameworks. (2020) (4)
- Some comments on valence bond representations for the radical exchange reaction X*+R:Y-->X:R+Y*. (2007) (4)
- A Computational Study of the Radical Ring-Opening Polymerization of Diphosphetanes (2010) (4)
- Understanding Alkyl Substituent Effects in R-O Bond Dissociation Reactions in Open- and Closed-Shell Systems (2004) (4)
- An alternate covalent form of platelet αIIbβ3 integrin that resides in focal adhesions and has altered function (2021) (4)
- Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study. (2015) (4)
- Mechanisms and energetics of potassium channel block by local anesthetics and antifungal agents. (2014) (4)
- The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: an experimental and computational study. (2015) (4)
- A comparison of methods for theoretical photochemistry: Applications, successes and challenges (2019) (3)
- Solvent effects on free radical polymerization (2014) (3)
- Prediction and measurement of propagation rate coefficients in terpolymerization reactions. Part 2. Experimental study (1999) (3)
- Atom Transfer Radical Polymerization-Inspired Room Temperature (sp3)C-N Coupling. (2021) (3)
- Prediction and measurement of propagation rate coefficients in terpolymerization reactions. Part 1. Derivation of equations (1999) (3)
- Rate coefficients for intramolecular homolytic substitution of oxyacyl radicals at sulfur (2013) (3)
- Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship. (2020) (3)
- Computational study of the chemistry of 3-phenylpropyl radicals. (2011) (3)
- Electrostatic Activation of Tetrazoles. (2020) (3)
- UNDERSTANDING THE BEHAVIOUR OF SULPHUR-CENTRED RADICALS DURING POLYMER SELF-HEALING (2016) (3)
- Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ions (2019) (2)
- Zero-Emission Multivalorization of Light Alcohols with Self-Separable Pure H2 Fuel (2021) (2)
- Use of spin trap technique for kinetic investigation of elementary steps of RAFT-Polymerizaton (2012) (2)
- New Mechanism for Autoxidation of polyolefins: kinetic Monte Carlo Modelling of the Role of Short-chain Branches, Molecular Oxygen and Unsaturated Moieties (2022) (2)
- Computational Methods for Modeling Free-Radical Polymerization (2011) (2)
- Theoretical Investigation of Oxidative Cleavage of Cholesterol by Dual O2 Activation and Sulfide Reduction (2016) (2)
- Photoactive Metal Carbonyl Complexes Bearing N-Heterocyclic Carbene Ligands: Synthesis, Characterization, and Viability as Photoredox Catalysts. (2022) (2)
- Ab initio kinetic modeling of free-radical polymerization (2011) (2)
- Strongly electron withdrawing sulfonyldithioformate based RAFT agents for hetero Diels-Alder conjugation (2010) (1)
- Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition (2022) (1)
- Theory and Applications of Thiyl Radicals in Polymer Chemistry (2019) (1)
- Isotactic Regulation in the Radical Polymerization of Calcium Methacrylate: Is Multiple Chelation the Key to Stereocontrol? (2019) (1)
- CHAPTER 3. Experimentally Harnessing Electric Fields in Chemical Transformations (2021) (1)
- Termination Mechanism of the Radical Polymerization of Acrylates. (2016) (1)
- 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. (2020) (1)
- Room Temperature Hydrolysis of Benzamidines and Benzamidiniums in Weakly Basic Water. (2021) (1)
- Chemical shift and coupling constant analysis of dibenzyloxy disulfides. (2015) (1)
- Correction to Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors. (2019) (1)
- Homolysis/mesolysis of alkoxyamines activated by chemical oxidation and photochemical-triggered radical reactions at room temperature (2021) (1)
- Radical reactivity by computation and experiment (2012) (1)
- Living Luminaries of Australian Chemistry (2011) (1)
- Mechanistic Insights into N-Acyloxyamine-Initiated Controlled Degradation of Polypropylene: The Unexpected Role of Keto-Enol Tautomerization in Carboxylate Radical Chemistry. (2019) (1)
- Synthesis of an expanded pincer ligand and its bimetallic coinage metal complexes. (2021) (1)
- Electrostatic Switching of Stereoselectivity in Aldol Reactions. (2021) (1)
- Detection of Single-Molecule Reaction Using STM Approach (2016) (1)
- Simple and modestly scalable synthesis of iso-Cyrene from levoglucosenone and its comparison to the bio-derived and polar aprotic solvent Cyrene® (2022) (1)
- Free-Radical Copolymerization Propagation Kinetics (2000) (1)
- annulation of 5 H-thiazol-4-ones with a chiral dipeptide-based Brønsted base catalyst † (2016) (1)
- Proton-transfer tautomerism and enthalpies of formation of some isoquinoline derivatives (2009) (1)
- The Synthesis, Structural Characterisation and Chemical Manipulation of the [6+3] Cycloadduct Derived from α‐Tropolone O ‐Methyl Ether and Trimethylenemethane (2019) (1)
- Rational design of photo-cleavable alkoxyamines for polymerization and synthesis. (2020) (1)
- Molecular Modelling: Advances in Biomolecular and Materials Modelling (2011) (1)
- Computational Design of Next Generation At-om Transfer Radical Polymerization Ligands (2022) (1)
- CHAPTER 4. Recent Advances in Designed Local Electric Fields (2021) (1)
- Quantum Chemical Studies of RAFT Polymerization (2021) (1)
- Contents list. (2018) (0)
- The Stability of Carbon‐Centered Radicals (2011) (0)
- List of Contributors (2019) (0)
- The Royal Society of onstration of pH-dependent electrostatic catalysis of radical reactions † (2015) (0)
- The mechanism of action of coenzyme B12: A computational approach (INVITED LECTURE) (2009) (0)
- Pulsed laser polymerisation studies of highly hindered monomers (1999) (0)
- Copper and Zinc Complexes of 2,7-Bis(6-methyl-2-pyridyl)-1,8-naphthyridine─A Redox-Active, Dinucleating Bis(bipyridine) Ligand. (2022) (0)
- 1 Electrostatic catalysis of a Diels-Alder reaction (2020) (0)
- Quantum-chemical tools for understanding and controlling free-radical polymerization (2005) (0)
- Highly Enantio‐ and Diastereoselective [4 + 2] Cycloaddition of 5H‐Oxazol‐4‐ones with N‐Maleimides. (2016) (0)
- Computational Tools for Nitroxide Design (2021) (0)
- Electrostatic effects in N-heterocyclic carbene catalysis: revealing the nature of catalysed decarboxylation. (2021) (0)
- Cover Picture: Macromol. Theory Simul. 5/2006 (2006) (0)
- Robust organic cages prepared using hydrazone condensation display sulfate/hydrogenphosphate selectivity in water (2021) (0)
- R eactivity of Phosphiranes Toward Nucleophiles: Theoretical and Experimental Investigations (2008) (0)
- Directionality and the Role of Polarization in Electrostatic Catalysis (2018) (0)
- Gold Catalysed Site-Selective Cross-Coupling of Tertiary -Silylamines with 1-Iodoalkynes Under UVA LED Light (2023) (0)
- 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 (2003) (0)
- Homolytic substitution chemistry: from James Franz to antihypertensives (2012) (0)
- Turning Chemoselective Switch in Asymmetric Organocatalysis of 5H-oxazol-4-ones and N-Itaconimides towards Tandem Conjugate Addition−Protonation or [4+2] Cycloaddition (2020) (0)
- Ab initio Kinetic Modeling in Radical Polymerization: A Paradigm Shift in Reaction Kinetic Analysis. (2007) (0)
- Enantioselective oxa‐Diels–Alder Sequences of Dendralenes (2022) (0)
- Total Syntheses of the Structures Assigned to the Marine Natural Products Orthoscuticellines A-E. (2022) (0)
- Substituent Effects on the Homolysis of Alkoxyamines and the Implications for NMP (2008) (0)
- Late stage fluorination: lessons to be learned from the fluorinase enzyme (2019) (0)
- Chapter 6. Computational Tools for Nitroxide Design (2021) (0)
- Radical Advancements in Chemistry (2007) (0)
- Further, Small-Molecule Pyrolysis Products Derived from Chitin (2020) (0)
- Explainable Molecular Sets: Using Information Theory to Generate Meaningful Descriptions of Groups of Molecules (2021) (0)
- CCDC 1005782: Experimental Crystal Structure Determination (2015) (0)
- RADICAL RING-OPENING POLYMERIZATION: A NEW ROUTE TO POLYPHOSPHINES (2005) (0)
- RACI inclusion and diversity: a report on progress (2019) (0)
- Re-Examination of Proline-Catalyzed Intermolecular Aldol Reactions: An Ab Initio Kinetic Modelling Study (2021) (0)
- Manipulation of N-heterocyclic carbene reactivity with practical oriented electric fields. (2022) (0)
- Simple acyclic molecules containing a single charge-assisted O-H group can recognize anions in acetonitrile : water mixtures. (2021) (0)
- Secondary-radical propagation rate coe ffi cients for methyl acrylate in the bulk † (0)
- Effect of substituants on radical stability in reversible addition fragmentation chain transfer polymerization: An ab initio study (2005) (0)
- Suicide inactivation in the coenzyme B 12 -dependent enzyme diol dehydratase (2006) (0)
- Structural change in the Australia economy under the Hawke government (1989) (0)
- Front Cover: The Synthesis, Structural Characterisation and Chemical Manipulation of the [6+3] Cycloadduct Derived from α‐Tropolone O ‐Methyl Ether and Trimethylenemethane (Asian J. Org. Chem. 8/2019) (2019) (0)
- Royal Australian Chemical Institute Awards. (2017) (0)
- RSC_CP_C003880F 9597..9610 (2010) (0)
- The evolution of multiple active site configurations in a designed enzyme (2018) (0)
- Reliable theoretical procedures for calculating the rate of methyl radical addition to double and triple carbon-carbon bonds (2004) (0)
- Bimetallic Nickel Complexes Supported by a Planar Macrocyclic Diphosphoranide Ligand. (2022) (0)
- Mechanistic Insights into Lewis Acid Mediated Sequence- and Stereo-Control in Radical Copolymerization (2018) (0)
- Strategies for Red-Shifting Type I Photoinitiators: Internal Electric Fields vs Lewis Acids vs Increasing Conjugation (2019) (0)
- Reproducible flaws unveil electrostatic aspects of semiconductor electrochemistry (2017) (0)
- Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning. (2023) (0)
- Ion Channel Inhibitors (2019) (0)
- Furious and tranquil radicals: A computational study of sulfur-centered radical chemistry (2017) (0)
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