Search Results - "0000-0003-0828-7053"

Journal Article

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

by Ho, Junming Ho, Junming Coote, Michelle L Coote, Michelle L Published in Theoretical chemistry accounts (01.01.2010)

“...This paper reviews several pK a calculation strategies that are commonly used in aqueous acidity predictions. Among those investigated were the direct or...”

Journal Article

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

by Namazian, Mansoor Lin, Ching Yeh Coote, Michelle L Published in Journal of chemical theory and computation (14.09.2010)

“...High-level ab initio molecular orbital theory is used to obtain benchmark values for the ferricenium/ferrocene (Fc+/Fc) couple, the IUPAC recommended reference...”

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Journal Article

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

by Abreu, Carlos M. R Mendonça, Patrícia V Serra, Arménio C Noble, Benjamin B Guliashvili, Tamaz Nicolas, Julien Coote, Michelle L Coelho, Jorge F. J Published in Macromolecules (26.01.2016)

“...The synthesis of poly(vinyl chloride) (PVC) by nitroxide-mediated polymerization (NMP) using the SG1-based BlocBuilder alkoxyamine at low temperature (30 and...”

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Journal Article

The corona of a surface bubble promotes electrochemical reactions

by Vogel, Yan B Evans, Cameron W Belotti, Mattia Xu, Longkun Russell, Isabella C Yu, Li-Juan Fung, Alfred K K Hill, Nicholas S Darwish, Nadim Gonçales, Vinicius R Coote, Michelle L Swaminathan Iyer, K Ciampi, Simone Published in Nature communications (10.12.2020)

“...The evolution of gaseous products is a feature common to several electrochemical processes, often resulting in bubbles adhering to the electrode's surface...”

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Journal Article

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

by Mabbitt, Peter D Correy, Galen J Meirelles, Tamara Fraser, Nicholas J Coote, Michelle L Jackson, Colin J Published in Biochemistry (Easton) (08.03.2016)

“...The evolution of new enzymatic activity is rarely observed outside of the laboratory. In the agricultural pest Lucilia cuprina, a naturally occurring mutation...”

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Journal Article

Strategies for Red-Shifting Type I Photoinitiators: Internal Electric Fields versus Lewis Acids versus Increasing Conjugation

by Hill, Nicholas S Coote, Michelle L Published in Australian journal of chemistry (2019-00-00)

“...Time-dependent density functional theory calculations were performed on derivatives of Irgacure 2959, a water-soluble, acetophenone-type photoinitiator, in...”

Journal Article

First principles modelling of free-radical polymerisation kinetics

by Noble, Benjamin B Coote, Michelle L Published in International reviews in physical chemistry (01.09.2013)

“...Computational quantum chemistry can make valuable contributions to modelling and improving free radical polymerisation. At a microscopic level, it can assist...”

Journal Article

Electrostatic catalysis of a Diels-Alder reaction

by Aragonès, Albert C Haworth, Naomi L Darwish, Nadim Ciampi, Simone Bloomfield, Nathaniel J Wallace, Gordon G Diez-Perez, Ismael Coote, Michelle L Published in Nature (London) (03.03.2016)

“...It is often thought that the ability to control reaction rates with an applied electrical potential gradient is unique to redox systems. However, recent...”

Journal Article

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

by Hodgson, Jennifer L Yeh Lin, Ching Coote, Michelle L Marque, Sylvain R. A Matyjaszewski, Krzysztof Published in Macromolecules (27.04.2010)

“...High-level ab initio calculations have been used to construct linear free-energy relationships describing the kinetics and thermodynamics of the combination...”

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Journal Article

G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: Modifications to G4 and G4(MP2) for the Treatment of Medium-Sized Radicals

by Chan, Bun Coote, Michelle L Radom, Leo Published in Journal of chemical theory and computation (14.09.2010)

“...The G4-SP and G4(MP2)-SP procedures are introduced, as alternatives to G4 and G4(MP2), to overcome shortcomings associated with the treatment of spin...”

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Journal Article

Deep Learning in Chemistry

by Mater, Adam C Coote, Michelle L Published in Journal of chemical information and modeling (24.06.2019)

“...Machine learning enables computers to address problems by learning from data. Deep learning is a type of machine learning that uses a hierarchical...”

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Journal Article

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

by Nikahd, Maryam Mikusek, Jiri Yu, Li-Juan Coote, Michelle L Banwell, Martin G Ma, Chenxi Gardiner, Michael G Published in Journal of organic chemistry (03.04.2020)

“...Pyrolysis of variously pretreated or untreated samples of chitin (1) and certain congeners at 150–350 °C afforded a range of platform molecules, as exemplified...”

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Journal Article

Chemical shift and coupling constant analysis of dibenzyloxy disulfides

by Stoutenburg, Eric G Gryn’ova, Ganna Coote, Michelle L Priefer, Ronny Published in Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (05.02.2015)

“...[Display omitted] •The chemical shift and coupling of a library of dibenzyloxy disulfides were analyzed.•A linear relationship with Hammett’s constants in all...”

Journal Article

Effects of Chemical Structure on the Thermodynamic Efficiency of Radical Chain Carriers for Organic Synthesis

by Lin, Ching Yeh Peh, Jessie Coote, Michelle L Published in Journal of organic chemistry (18.03.2011)

“...The chain carrier index (CCI), defined as the ratio of the bond dissociation free energies (BDFE) of corresponding chain carrier halides and hydrides, is...”

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Journal Article

Experimental and Theoretical Evaluation of the Reactions Leading to Formation of Internal Double Bonds in Suspension PVC

by Purmová, Jindra Pauwels, Kim F. D Agostini, Michela Bruinsma, Maarten Vorenkamp, Eltjo J Schouten, Arend J Coote, Michelle L Published in Macromolecules (12.08.2008)

“...The number of internal double bonds in poly(vinyl chloride) (PVC) samples was studied as a function of molecular weight at various monomer conversions. These...”

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Journal Article

Rational design of photo-cleavable alkoxyamines for polymerization and synthesis

by Hill, Nicholas S Coote, Michelle L Published in Physical chemistry chemical physics : PCCP (16.09.2020)

“...Theoretical calculations have been performed in order to investigate the impact of different substitution patterns on predicted photoreactivity of alkoxyamines...”

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Journal Article

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

by Coote, Michelle L Izgorodina, Ekaterina I Cavigliasso, Germán E Roth, Marion Busch, Markus Barner-Kowollik, Christopher Published in Macromolecules (27.06.2006)

“...The kinetics and thermodynamics of the addition-fragmentation equilibrium in fluorodithioformate (SC(F)SR; F-RAFT) mediated polymerization of styrene and...”

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Journal Article

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

by Gryn'ova, Ganna Coote, Michelle L Published in Australian journal of chemistry (2017-00-00)

“...Accurate quantum-chemical calculations are used to analyze the effects of charges on the kinetics and thermodynamics of radical reactions, with specific...”

Journal Article

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

by Coote, Michelle L Zavitsas, Andreas A Published in Tetrahedron (01.12.2016)

“...Many free radical reactions are used currently for syntheses not easily accomplished by other methods. Hence, there is an increasing need for information about...”

Journal Article

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

by Zhang, Kai Noble, Benjamin B Mater, Adam C Monteiro, Michael J Coote, Michelle L Jia, Zhongfan Published in Physical chemistry chemical physics : PCCP (24.01.2018)

“...The oxidation potential of a test set of 21 nitroxide radicals, including a number of novel compounds, has been studied experimentally in acetonitrile and...”

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