Search Results - "Coote, Michelle L"

Journal Article

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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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

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

by Xu, Longkun Coote, Michelle L Published in Journal of chemical theory and computation (10.12.2019)

“...The optimal electrostatic scaling factor (ESF) for the calculation of solvation Gibbs free energies with the polarizable continuum model (PCM) was determined...”

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Journal Article

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

by Xu, Longkun Coote, Michelle L Published in Journal of chemical theory and computation (14.01.2020)

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Journal Article

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

by Aitken, Heather M Coote, Michelle L Published in Physical chemistry chemical physics : PCCP (25.04.2018)

“...Quantum-chemical calculations at the M06-2X/6-31+G(d,p) and G3(MP2)CC levels of theory are used to assess the feasibility of harnessing charged functional...”

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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

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

by Ho, Junming Coote, Michelle L Published in Wiley interdisciplinary reviews. Computational molecular science (01.09.2011)

“...This paper provides an overview of contemporary computational protocols toward accurate prediction of acidities in the gas and aqueous phase. The performance...”

Journal Article

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

by Bloch, Witold M Burgun, Alexandre Coghlan, Campbell J Lee, Richmond Coote, Michelle L Doonan, Christian J Sumby, Christopher J Published in Nature chemistry (01.10.2014)

“...Post-synthetic metallation is employed strategically to imbue metal-organic frameworks (MOFs) with enhanced performance characteristics. However, obtaining...”

Journal Article

Switching radical stability by pH-induced orbital conversion

by Gryn'ova, Ganna Marshall, David L Blanksby, Stephen J Coote, Michelle L Published in Nature chemistry (01.06.2013)

“...In most radicals the singly occupied molecular orbital (SOMO) is the highest-energy occupied molecular orbital (HOMO); however, in a small number of reported...”

Journal Article

Termination Mechanism of the Radical Polymerization of Acrylates

by Nakamura, Yasuyuki Lee, Richmond Coote, Michelle L Yamago, Shigeru Published in Macromolecular rapid communications. (01.03.2016)

“...The termination mechanism of the radical polymerization of acrylates, namely the selectivity of disproportionation (Disp) and combination (Comb) between...”

Journal Article

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

by Zhu, Bo Lee, Richmond Li, Jiangtao Ye, Xinyi Hong, San‐Ni Qiu, Shuai Coote, Michelle L Jiang, Zhiyong Published in Angewandte Chemie (International ed.) (22.01.2016)

“...We report a synthetic strategy for a chemoselective switch and a diastereo‐divergent approach for the asymmetric reaction of 5H‐oxazol‐4‐ones and...”

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Journal Article

Theory and practice of uncommon molecular electronic configurations

by Gryn'ova, Ganna Coote, Michelle L Corminboeuf, Clemence Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2015)

“...The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from...”

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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

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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Journal Article

Reproducible flaws unveil electrostatic aspects of semiconductor electrochemistry

by Vogel, Yan B Zhang, Long Darwish, Nadim Gonçales, Vinicius R Le Brun, Anton Gooding, J Justin Molina, Angela Wallace, Gordon G Coote, Michelle L Gonzalez, Joaquin Ciampi, Simone Published in Nature communications (12.12.2017)

“...Predicting or manipulating charge-transfer at semiconductor interfaces, from molecular electronics to energy conversion, relies on knowledge generated from a...”

Journal Article

Molecular ‘time‐machines’ to unravel key biological events for drug design

by Ganesan, Aravindhan Coote, Michelle L Barakat, Khaled Published in Wiley interdisciplinary reviews. Computational molecular science (01.07.2017)

“...Molecular dynamics (MD) has become a routine tool in structural biology and structure‐based drug design (SBDD). MD offers extraordinary insights into the...”

Journal Article

The evolution of multiple active site configurations in a designed enzyme

by Hong, Nan-Sook Petrović, Dušan Lee, Richmond Gryn'ova, Ganna Purg, Miha Saunders, Jake Bauer, Paul Carr, Paul D Lin, Ching-Yeh Mabbitt, Peter D Zhang, William Altamore, Timothy Easton, Chris Coote, Michelle L Kamerlin, Shina C L Jackson, Colin J Published in Nature communications (25.09.2018)

“...Developments in computational chemistry, bioinformatics, and laboratory evolution have facilitated the de novo design and catalytic optimization of enzymes...”

Journal Article

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

by Arulmozhiraja, Sundaram Coote, Michelle L Hasegawa, Jun-ya Published in The Journal of chemical physics (28.11.2015)

“...Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning's cc-pVTZ basis set augmented...”

Journal Article

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

by Zhang, Jing Lalevée, Jacques Hill, Nicholas S Peng, Xiaotong Zhu, Di Kiehl, Jonathan Morlet‐Savary, Fabrice Stenzel, Martina H Coote, Michelle L Xiao, Pu Published in Macromolecular rapid communications. (01.08.2019)

“...The design and development of photoinitiating systems applicable to UV or even visible light delivered from light‐emitting diodes (LEDs) has been attracting...”

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