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List of works by Michelle Coote

(1)La and (1)Lb States of Indole and Azaindole: Is Density Functional Theory Inadequate?

scientific article published on 17 January 2012

4-Halogeno-3,5-dimethyl-1H -pyrazole-1-carbodithioates: versatile reversible addition fragmentation chain transfer agents with broad applicability

article

A Quantum-Chemical Approach to Understanding Reversible Addition Fragmentation Chain-Transfer Polymerization

article

A Synthetic Approach to a Novel Class of Fluorine-Bearing Reversible Addition–Fragmentation Chain Transfer (RAFT) Agents: F-RAFT

article

A comparison of methods for measuring relative radical stabilities of carbon-centred radicals

scientific article published on 16 June 2010

A mild, efficient and catalyst-free thermoreversible ligation system based on dithiooxalates

scientific article published in 2016

A multifunctional surfactant catalyst inspired by hydrolases

scientific article published on 01 April 2020

A pH-Switchable Electrostatic Catalyst for the Diels–Alder Reaction: Progress toward Synthetically Viable Electrostatic Catalysis

scientific article published on 9 January 2019

A universal approach for continuum solvent pK a calculations: are we there yet?

scientific article published on 19 November 2009

Ab Initio Kinetic Modelling in Radical Polymerization: A Paradigm Shift in Reaction Kinetic Analysis

Ab Initio Study of the Addition−Fragmentation Equilibrium in RAFT Polymerization:  When Is Polymerization Retarded?

scientific article (publication date: June 2004)

Ab Initio Study of the Penultimate Effect for the ATRP Activation Step Using Propylene, Methyl Acrylate, and Methyl Methacrylate Monomers

article by Ching Yeh Lin et al published August 2007 in Macromolecules

Ab initio evaluation of the thermodynamic and electrochemical properties of alkyl halides and radicals and their mechanistic implications for atom transfer radical polymerization

scientific article published on 30 August 2008

Ab initio evidence for slow fragmentation in RAFT polymerization

scientific article

Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization: Acrylonitrile and vinyl chloride

Accurate calculation of absolute one-electron redox potentials of some para-quinone derivatives in acetonitrile

scientific article published on 11 July 2007

Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations

scientific article published in January 2008

Adaptable Hetero Diels-Alder Networks for Fast Self-Healing under Mild Conditions

scientific article published on 21 March 2014

Addition-Fragmentation Kinetics of Fluorodithioformates (F-RAFT) in Styrene, Vinyl Acetate, and Ethylene Polymerization: An Ab Initio Investigation

article

An Ab Initio Investigation of the Chain-Length Dependence of the Addition–Fragmentation Equilibria in RAFT Polymerization

article

An alternate covalent form of platelet αIIbβ3 integrin that resides in focal adhesions and has altered function

scientific article published on 01 October 2021

Anionic ring-opening polymerization of small phosphorus heterocycles and their borane adducts: An ab initio investigation

Asymmetric Synthesis of a Tertiary Arsine by Nucleophilic Addition to a Chiral Phosphine-Stabilized Arsenium Salt

article

Asymmetric [4 + 2] annulation of 5-thiazol-4-ones with a chiral dipeptide-based Brønsted base catalyst

scientific article published in September 2016

Benchmark Calculations of Absolute Reduction Potential of Ferricinium/Ferrocene Couple in Nonaqueous Solutions

scientific article published on 30 July 2010

Bias-Free Chemically Diverse Test Sets from Machine Learning

scientific article published on 19 July 2017

Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax

scientific article published on 10 May 2003

Can electrostatic catalysis of Diels-Alder reactions be harnessed with pH-switchable charged functional groups?

scientific article

Capturing snapshots of post-synthetic metallation chemistry in metal-organic frameworks

scientific article published on 7 September 2014

Chemical shift and coupling constant analysis of dibenzyloxy disulfides

scientific article published on 03 November 2014

Chemoselective Switch in the Asymmetric Organocatalysis of 5H-Oxazol-4-ones and N-Itaconimides: Addition-Protonation or [4+2] Cycloaddition

scientific article published on 9 December 2015

Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions

scientific article published on 24 June 2013

Clarifying the Mechanism of the Denisov Cycle: How do Hindered Amine Light Stabilizers Protect Polymer Coatings from Photo-oxidative Degradation?

scientific article

Comment on the Correct Use of Continuum Solvent Models ⬇️

scientific article published on December 6, 2010

Comparison of G3 and G4 theories for radical addition and abstraction reactions

scientific article published on 01 April 2009

Comparison of Thiyl, Alkoxyl, and Alkyl Radical Addition to Double Bonds: The Unusual Contrasting Behavior of Sulfur and Oxygen Radical Chemistry

scientific article published in March 2016

Comparison of the Kinetics and Thermodynamics for Methyl Radical Addition to CC, CO, and CS Double Bonds

article

Competing S(N)2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes

scientific article published on 16 November 2010

Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells

scientific article published on 25 April 2012

Computational Evaluation of the Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation

Computational Optimization of Alkoxyamine-Based Electrochemical Methylation

scientific article published on 30 June 2020

Computational Studies of RAFT Polymerization–Mechanistic Insights and Practical Applications

Computational design of pH-switchable control agents for nitroxide mediated polymerization

scientific article

Computational electrochemistry: prediction of liquid-phase reduction potentials.

scientific article

Computational study of the chemistry of 3-phenylpropyl radicals

scientific article published on 28 February 2011

Computer-Aided Design of a Destabilized RAFT Adduct Radical: Toward Improved RAFT Agents for Styrene-block-Vinyl Acetate Copolymers

Conformational Disorganization within the Active Site of a Recently Evolved Organophosphate Hydrolase Limits Its Catalytic Efficiency

scientific article

Consistent experimental and theoretical evidence for long-lived intermediate radicals in living free radical polymerization

scientific article published in December 2004

Correction to Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors

scientific article published on 20 December 2019

Cover Image, Volume 66, Issue 11

scientific article published on 4 October 2017

Critically evaluated rate coefficients in radical polymerization – 7. Secondary-radical propagation rate coefficients for methyl acrylate in the bulk

scientific article published in 2014

Decoloration rates of a photomerocyanine dye as a visual probe into hydrogen bonding interactions

scientific article published on 01 March 2015

Deep Learning in Chemistry

scientific article published on 13 June 2019

Design Criteria for Star Polymer Formation Processes via Living Free Radical Polymerization

article by Hugh Chaffey-Millar et al published September 2006 in Macromolecules

Design of Redox/Radical Sensing Molecules via Nitrile Imine-Mediated Tetrazole-ene Cycloaddition (NITEC).

scientific article published on 13 July 2015

Desorption electrospray ionisation mass spectrometry of stabilised polyesters reveals activation of hindered amine light stabilisers

scientific article published in January 2014

Determination of the absolute redox potential of Rutin: experimental and theoretical studies

scientific article published on 25 October 2007

Directionality and the Role of Polarization in Electric Field Effects on Radical Stability

scientific article published in 2017

Discrete and Stereospecific Oligomers Prepared by Sequential and Alternating Single Unit Monomer Insertion

scientific article published on 19 September 2018

Effect of Chemical Structure on the Electrochemical Cleavage of Alkoxyamines

scientific article published on 13 February 2019

Effect of Substituents on Radical Stability in Reversible Addition Fragmentation Chain Transfer Polymerization: An ab Initio Study

article

Effect of Substituents on the Stability of Sulfur-Centered Radicals

scientific article published on 12 September 2016

Effect of heteroatom and functionality substitution on the oxidation potential of cyclic nitroxide radicals: role of electrostatics in electrochemistry.

scientific article published on 10 January 2018

Effect of temperature and solvent on polymer tacticity in the free-radical polymerization of styrene and methyl methacrylate

scientific article published on 27 May 2013

Effect of the copolymer composition on theK and ? constants of the Mark-Houwink equation: Comments on a recent article by Songkhla and Wootthikanokkhan

scientific article published on 11 February 2003

Effects of Substituents on the Stabilities of Phosphonyl Radicals and their Hydroxyphosphinyl Tautomers

scientific article published on 28 July 2007

Effects of Substituents on the Stability of Phosphoranyl Radicals

scientific article published on 01 November 2005

Effects of chemical structure on the thermodynamic efficiency of radical chain carriers for organic synthesis

scientific article published on 31 January 2011

Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol

Electrochemical and Electrostatic Cleavage of Alkoxyamines

scientific article published on 19 December 2017

Electrochemistry on Tribocharged Polymers Is Governed by the Stability of Surface Charges Rather than Charging Magnitude

scientific article published on 28 March 2019

Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

scientific article published on 01 November 2015

Electrostatic Activation of Tetrazoles

scientific article published on 30 June 2020

Electrostatic Switching between SN1 and SN2 Pathways

scientific article published on 19 December 2018

Electrostatic catalysis of a Diels-Alder reaction

scientific article published in March 2016

Enantioselective Vinylogous Amination of 5-Alkyl-4-nitroisoxazoles with a Dipeptide-Based Guanidinium Phase-Transfer Catalyst.

scientific article published on 2 January 2018

Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules

scientific article published on 4 April 2007

Entropisch bedingte Selektivität der Kettenspaltung oder: Wo Makromoleküle sich trennen

scientific article published on 10 December 2015

Entropy driven chain effects on ligation chemistry.

scientific article

Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave

scientific article published on 10 December 2015

Establishing the True Structure of the Sorbicillinoid-Derived Isolate Rezishanone C by Total Synthesis

scientific article

Estimation of standard reduction potentials of halogen atoms and alkyl halides

scientific article published on 27 December 2010

Evaluation of a chiral cubane-based Schiff base ligand in asymmetric catalysis reactions

scientific article

Experimental and theoretical studies of electrochemical characteristics of 3,4-dihydroxyphenylacetic acid (DOPAC)

scientific article published in September 2009

Experimental and theoretical studies of redox reactions of o-chloranil in aqueous solution.

scientific article

Experimental and theoretical studies of the redox potentials of cyclic nitroxides

scientific article

Experimental demonstration of pH-dependent electrostatic catalysis of radical reactions.

scientific article

Experimental evidence for competitive N O and O C bond homolysis in gas-phase alkoxyamines

scientific article published in February 2015

Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ions

Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small-Molecule Hetero- and Carbocyclic Pyrolysis Products

scientific article published on 12 February 2020

Factors Affecting the Relative and Absolute Rates of β-Scission of Alkoxythiocarbonyl Radicals and Alkoxycarbonyl Radicals

scientific article published on 01 June 2006

Fast and catalyst-free hetero-Diels–Alder chemistry for on demand cyclable bonding/debonding materials

scientific article published in 2013

First Principles Prediction of The Propagation Rate Coefficients of Acrylic and Vinyl Esters: Are We There Yet?

scientific article published on 12 January 2010

First determination of the rate constant for ring-closure of an azahexenoyl radical: 6-aza-7-ethyl-5-hexenoyl

scientific article published on 10 August 2010

First principles modelling of free-radical polymerisation kinetics

scientific article published in September 2013

First-principles prediction of acidities in the gas and solution phase

scientific article published on 30 March 2011

First-principles prediction of rate coefficients for free-radical cyclization reactions at selenium

scientific article published in December 2008

First-principles prediction of the pK(a)s of anti-inflammatory oxicams

scientific article published on 01 November 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

scientific article published on 19 August 2010

Gas-phase acidity, bond dissociation energy and enthalpy of formation of fluorine-substituted benzenes: A theoretical study

scientific article published in July 2009

Hammett Correlations in the Chemistry of 3-Phenylpropyl Radicals

scientific article published on 07 December 2011

Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box

scientific article published on 01 July 2018

Harnessing entropy to direct the bonding/debonding of polymer systems based on reversible chemistry

scientific article published in 2013

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

scientific article published on 11 September 2020

Highly Enantio- and Diastereoselective [4 + 2] Cycloaddition of 5H-oxazol-4-ones with N-Maleimides

scientific article published on 26 July 2016

How Accurate Are Approximate Methods for Evaluating Partition Functions for Hindered Internal Rotations?

scientific article published in March 2008

Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F420H2-Dependent Enzymes

scientific article published on 30 November 2016

Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors

scientific article published on 11 November 2019

Inclusion of More Physics Leads to Less Data: Learning the Interaction Energy as a Function of Electron Deformation Density with Limited Training Data

scientific article published on 17 February 2022

Inherent and transferable stabilization energies of carbon- and heteroatom-centred radicals on the same relative scale and their applications

scientific article published on 01 May 2014

Insights into the hydrogen-abstraction reactions of diol dehydratase: relevance to the catalytic mechanism and suicide inactivation.

scientific article published in March 2006

Intermolecular potential energy surface for CS2 dimer

scientific article published on 12 October 2010

Internal Oriented Electric Fields as a Strategy for Selectively Modifying Photochemical Reactivity

scientific article published on 05 December 2018

Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship

scientific article published on 14 May 2020

Is the Addition-Fragmentation Step of the RAFT Polymerisation Process Chain Length Dependent?

article

Is the Bisphenol A Biradical Formed in the Pyrolysis of Polycarbonate?

scientific article published on 25 April 2011

Isotactic Regulation in the Radical Polymerization of Calcium Methacrylate: Is Multiple Chelation the Key to Stereocontrol?

scientific article published on 30 January 2019

Linear Free-Energy Relationships for the Alkyl Radical Affinities of Nitroxides: A Theoretical Study

article published in 2010

Linear-Free Energy Relationships for Modeling Structure–Reactivity Trends in Controlled Radical Polymerization

Maternal depression is associated with DNA methylation changes in cord blood T lymphocytes and adult hippocampi

scientific article published on 7 April 2015

Mechanical Stretching-Induced Electron-Transfer Reactions and Conductance Switching in Single Molecules.

scientific article published on 26 September 2017

Mechanism and kinetics of dithiobenzoate-mediated RAFT polymerization. I. The current situation

article

Mechanism of carbon-halogen bond reductive cleavage in activated alkyl halide initiators relevant to living radical polymerization: theoretical and experimental study

scientific article published on 7 February 2011

Mechanisms and energetics of potassium channel block by local anesthetics and antifungal agents

scientific article

Mechanistic Insights into N-Acyloxyamine-Initiated Controlled Degradation of Polypropylene: The Unexpected Role of Keto-Enol Tautomerization in Carboxylate Radical Chemistry

scientific article published on 07 January 2020

Mechanistic Perspectives on Stereocontrol in Lewis Acid-Mediated Radical Polymerization

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

article

Mechanistic insights into ozone-initiated oxidative degradation of saturated hydrocarbons and polymers

scientific article published on 22 August 2016

Mechanistically Guided Predictive Models for Ligand and Initiator Effects in Copper-Catalyzed Atom Transfer Radical Polymerization (Cu-ATRP)

scientific article published on 29 April 2019

Metal-Single-Molecule-Semiconductor Junctions Formed by a Radical Reaction Bridging Gold and Silicon Electrodes

scientific article published on 05 September 2019

Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules

scientific article published on 19 August 2019

Methyl Radical Addition to CS Double Bonds: Kinetic versus Thermodynamic Preferences

article

Modeling Flexible Molecules in Solution: A pKa Case Study

scientific article published on 30 June 2017

Molecular Modelling: Advances in Biomolecular and Materials Modelling

scientific article published in 2011

Molecular dynamics-driven drug discovery: leaping forward with confidence

scientific article published on 24 November 2016

Multihydroxy-Anthraquinone Derivatives as Free Radical and Cationic Photoinitiators of Various Photopolymerizations under Green LED.

scientific article published on 20 April 2018

Møller–Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids

scientific article published in January 2006

Neutron reflectometry investigation of polymer–polymer reactions at the interface between immiscible polymers

scientific article published in December 2003

New Insights into the Mechanism of Amine/Nitroxide Cycling during the Hindered Amine Light Stabilizer Inhibited Oxidative Degradation of Polymers

scientific article published on 19 April 2012

New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation ⬇️

scientific article published on August 15, 2013

Nitroxide-Mediated Polymerization of Vinyl Chloride at Low Temperature: Kinetic and Computational Studies

One-electron oxidation and reduction potentials of nitroxide antioxidants: a theoretical study

scientific article published on 5 December 2007

Ordered Solvents and Ionic Liquids Can be Harnessed for Electrostatic Catalysis

scientific article published on 01 July 2020

Oriented Internal Electrostatic Fields Cooperatively Promote Ground- and Excited-State Reactivity: A Case Study in Photochemical CO2 Capture

scientific article published on 20 December 2019

Origin and scope of long-range stabilizing interactions and associated SOMO-HOMO conversion in distonic radical anions

scientific article published on 3 October 2013

Origin of the unusual ultraviolet absorption of Arsenicin A

scientific article published on 24 March 2011

Oxidation of 4-substituted TEMPO derivatives reveals modifications at the 1- and 4-positions ⬇️

scientific article published on May 19, 2011

Peptidomimetic Star Polymers for Targeting Biological Ion Channels

scientific article

Photoinitiation Mechanism and Ability of Monoamino-Substituted Anthraquinone Derivatives as Cationic Photoinitiators of Polymerization under LEDs

scientific article published on 18 June 2019

Proton-transfer tautomerism and enthalpies of formation of some isoquinoline derivatives

scientific article published in December 2009

Protonated alcohols are examples of complete charge-shift bonds

scientific article published on 15 October 2014

Protonation state of F420H2 in the prodrug-activating deazaflavin dependent nitroreductase (Ddn) from Mycobacterium tuberculosis

scientific article published on 15 February 2016

Pulsed laser polymerisation studies of methyl methacrylate in the presence of AlCl3 and ZnCl2 – evidence of propagation catalysis

article

Quantitative Analysis of Step-Growth Polymers by Size Exclusion Chromatography

article by Josef Brandt et al published 15 August 2016 in ACS Macro Letters

Quantum Chemical Mapping of Initialization Processes in RAFT Polymerization

Quantum-Chemical Modeling of Free-Radical Polymerization

scientific article published on 27 October 2009

Quantum-Chemical Studies of RAFT Polymerization: Methodology, Structure-Reactivity Correlations and Kinetic Implications

RAFT-based Polystyrene and Polyacrylate Melts under Thermal and Mechanical Stress

scientific article published on 7 October 2013

Radical Addition to Thioketones:  Computer-Aided Design of Spin Traps for Controlling Free-Radical Polymerization

scientific article published in November 2006

Radical Ring-Opening Polymerization of Phosphorus Heterocycles: Computational Design of Suitable Phosphetane Monomers

Rate coefficients for intramolecular homolytic substitution of oxyacyl radicals at selenium

scientific article published on 16 November 2011

Rational Design of Highly Activating Ligands for Cu-Based Atom Transfer Radical Polymerization

scientific article published on 18 November 2019

Rational design of photo-cleavable alkoxyamines for polymerization and synthesis

scientific article published on 24 August 2020

Reactivity of phosphiranes toward nucleophiles: Theoretical and experimental investigations

Recent advances in the chemistry of benzo[e][1,2,4]triazinyl radicals

scientific article published on 01 October 2020

Reliable low-cost theoretical procedures for studying addition-fragmentation in RAFT polymerization

scientific article published in February 2006

Reproducible flaws unveil electrostatic aspects of semiconductor electrochemistry.

scientific article published on 12 December 2017

Resolution and Improved Synthesis of (±)-Arsenicin A: A Natural Adamantane-Type Tetraarsenical Possessing Strong Anti-Acute Promelocytic Leukemia Cell Line Activity

scientific article published on 8 February 2012

Revealing model dependencies in "Assessing the RAFT equilibrium constant via model systems: an EPR study".

scientific article published on 20 October 2011

Reversible Addition–Fragmentation Chain Transfer Polymerization of Vinyl Chloride

article

Reversible cyclopropane ring-cleavage reactions within etheno-bridged [4.3.1]propelladiene frameworks leading to aza- and oxa-[5.6.5.6]fenestratetraenes

scientific article published on 17 September 2012

Revising the mechanism of polymer autooxidation ⬇️

scientific article published on November 11, 2010

Ribulose 1,5-bisphosphate carboxylase/oxygenase activates O2 by electron transfer

scientific article published on 15 September 2020

Rigid body Brownian dynamics as a tool for studying ion channel blockers

scientific article published on 7 February 2012

Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?

scientific article published on 22 September 2007

Should dithiophosphinate esters function as RAFT agents?

scientific article published in October 2005

Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines

scientific article published on September 2010

Simple Design of an Enzyme-Inspired Supported Catalyst Based on a Catalytic Triad

Simple Design of an Enzyme-Inspired Supported Catalyst Based on a Catalytic Triad

Some comments on valence bond representations for the radical exchange reaction X*+R:Y-->X:R+Y*

scientific article published on 22 November 2007

Strongly electron deficient sulfonyldithioformate based RAFT agents for hetero Diels-Alder conjugation: Computational design and experimental evaluation

Substituent Effects in Xanthate-Mediated Polymerization of Vinyl Acetate: Ab Initio Evidence for an Alternative Fragmentation Pathway

article

Substituent Effects on Photoinitiation Ability of Monoaminoanthraquinone-Based Photoinitiating Systems for Free Radical Photopolymerization under LEDs

scientific article published on 08 May 2020

Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism.

scientific article published in October 2004

Sulfur Derivatives of the Natural Polyarsenical Arsenicin A: Biologically Active, Organometallic Arsenic–Sulfur Cages Related to the Minerals Realgar and Uzonite

scientific article published on 11 February 2015

Switchable Interfaces: Redox Monolayers on Si(100) by Electrochemical Trapping of Alcohol Nucleophiles

scientific article published on 20 July 2018

Switching radical stability by pH-induced orbital conversion

scientific article published on 21 April 2013

Synthesis of (±)-Panduratin A and Related Natural Products Using the High Pressure Diels-Alder Reaction

scientific article published in January 2013

Synthetic Catalysts Inspired by Hydrolytic Enzymes

TEMPO Monolayers on Si(100) Electrodes: Electrostatic Effects by the Electrolyte and Semiconductor Space-Charge on the Electroactivity of a Persistent Radical

scientific article published on 4 July 2016

TEMPO-Me: An Electrochemically Activated Methylating Agent

scientific article published on 13 September 2019

Termination Mechanism of the Radical Polymerization of Acrylates

scientific article published on 22 January 2016

Termination Mechanism of the Radical Polymerization of Acrylates

scientific article published on 29 March 2016

The Fate of the Peroxyl Radical in Autoxidation: How Does Polymer Degradation Really Occur?

scientific article published on 17 July 2018

The Kinetics of Addition and Fragmentation in Reversible Addition Fragmentation Chain Transfer Polymerization: An ab Initio Study

article

The Measurement and Meaning of Intrinsic Radical Stability: Are Chemical Questions just Problems in Applied Mathematics?

scientific article published in 2008

The distal effect of electron-withdrawing groups and hydrogen bonding on the stability of peptide enolates

scientific article published in April 2010

The effect of LiNTf2 on the propagation rate coefficient of methyl methacrylate

scientific article published in 2014

The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: an experimental and computational study

scientific article published on February 2015

The effects of Lewis acid complexation on type I radical photoinitiators and implications for pulsed laser polymerization

scientific article published in 2016

The effects of substrate orientation on the mechanism of a phosphotriesterase

scientific article published on 16 November 2005

The evolution of multiple active site configurations in a designed enzyme

scientific article published in Nature Communications

The reversible addition-fragmentation chain transfer process and the strength and limitations of modeling: Comment on ?the magnitude of the fragmentation rate coefficient?

article

The role of exchange in systematic DFT errors for some organic reactions

article

Theoretical Investigation of Oxidative Cleavage of Cholesterol by Dual O2 Activation and Sulfide Reduction

scientific article published in 2016

Theoretical Study of the Oxidation Mechanism of Hematoxylin in Aqueous Solution

scientific article published in 2012

Theory and practice of uncommon molecular electronic configurations

scientific article

Thermally reversible Diels-Alder-based polymerization: an experimental and theoretical assessment

scientific article published in 2012

Thioketone spin traps as mediating agents for free radical polymerization processes.

scientific article published on 20 January 2006

Toward a Quantitative Description of Radical Photoinitiator Structure–Reactivity Correlations

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

scientific article published in August 2005

Tris(trimethylsilyl)methane is not an effective mediator of radical reactions

Understanding atom transfer radical polymerization: effect of ligand and initiator structures on the equilibrium constants

scientific article published on 19 July 2008

Use of spin traps to measure the addition and fragmentation rate coefficients of small molecule RAFT-adduct radicals

article

Using inherent radical stabilization energies to predict unknown enthalpies of formation and associated bond dissociation energies of complex molecules

scientific article published in December 2016

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

scientific article published on 07 July 2011

Variable trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu)

scientific article published on 01 November 2003

Wavelength Dependence of Light-Induced Cycloadditions

scientific article published on 12 October 2017

What Is the Origin of the Contrathermodynamic Behavior in Methyl Radical Addition to Alkynes versus Alkenes?

article

What's in an atom? A comparison of carbon and silicon-centered amidinium···carboxylate frameworks

scientific article published on 13 September 2020

Which side-reactions compromise nitroxide mediated polymerization?

scientific article published in 2013

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

scientific article published on 11 August 2016

pKaCalculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures

scientific article published on 09 January 2009

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