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A shared-weight neural network architecture for predicting molecular properties

Physical chemistry chemical physics : PCCP, 2019-12, Vol.21 (47), p.26175-26183

2019

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Quantitative Assessment on the Effectiveness of a Formal Charge Method for Constructing Lewis (Electron Dot) Structures

Journal of chemical education, 2023-08, Vol.100 (8), p.3093-3097

2023

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Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion

Theoretical chemistry accounts, 2024-01, Vol.143 (1), p.4-4, Article 4

2024

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Computational Modeling Insights into Extreme Heterogeneity in COVID-19 Nasal Swab Data

Viruses, 2023-12, Vol.16 (1), p.69

2023

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Design of blue fluorescence emitter star-shaped macromolecules based on pyrene and anthracene

Polymer (Guilford), 2016-08, Vol.98, p.210-228

2016

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Using the centre-of-mass of localized electron pairs to quantify electronegativity

Canadian journal of chemistry, 2016-12, Vol.94 (12), p.1077-1081

2016

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Exploring electron pair behaviour in chemical bonds using the extracule density

Physical chemistry chemical physics : PCCP, 2015-08, Vol.17 (31), p.20194-20204

2015

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Correlation effects on the interelectronic distributions of localized electron pairs

Theoretical chemistry accounts, 2017-02, Vol.136 (2), p.1-11, Article 25

2017

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Novel Bonding Mode in Phosphine Haloboranes

ACS omega, 2018-01, Vol.3 (1), p.608-614

2018

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Using the localized pair model to describe the nature of the hydrogen bond

Canadian journal of chemistry, 2018-07, Vol.96 (7), p.681-688

2018

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Density Functional Theory Study of the Reaction Mechanism and Energetics of the Reduction of Hydrogen Peroxide by Ebselen, Ebselen Diselenide, and Ebselen Selenol

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-04, Vol.111 (16), p.3152-3160

2007

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Effect of Substituents on the GPx-like Activity of Ebselen: Steric versus Electronic

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-02, Vol.112 (5), p.1013-1017

2008

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Assessment and Application of Density Functional Theory for the Prediction of Structure and Reactivity of Vanadium Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-08, Vol.119 (31), p.8537-8546

2015

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Isolation and Structure Elucidation of Satosporin A and B: New Polyketides from Kitasatospora griseola

Organic letters, 2013-08, Vol.15 (15), p.3864-3867

2013

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TSNet: predicting transition state structures with tensor field networks and transfer learning

Chemical science (Cambridge), 2021-07, Vol.12 (29), p.122-14

2021

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Controlled Radical Polymerization of Vinyl Acetate Mediated by a Bis(imino)pyridine Vanadium Complex

Macromolecules, 2011-06, Vol.44 (11), p.4072-4081

2011

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Design of Piperazine Organoiron Macromolecules with Antibacterial and Anticancer Activity

Macromolecular chemistry and physics, 2016-04, Vol.217 (8), p.987-996

2016

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Modeling the Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-07, Vol.110 (28), p.8979-8985

2006

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Design of coordination polymers with 4′-substituted functionalized terpyridyls in the backbone and pendent cyclopentadienyliron moieties

Polymer chemistry, 2014-01, Vol.5 (1), p.3453-3465

2014

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A simultaneous probability density for the intracule and extracule coordinates

The Journal of chemical physics, 2010-10, Vol.133 (13), p.134113-134113-6

2010

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Introducing the Practical Aspects of Computational Chemistry to Undergraduate Chemistry Students

Journal of chemical education, 2007-08, Vol.84 (8), p.1323

Pearson, Jason K

2007

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Predicting bond strength from a single Hartree-Fock ground state using the localized pair model

Physical chemistry chemical physics : PCCP, 2014-12, Vol.16 (46), p.25548-25556

2014

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Intracule functional models. IV. Basis set effects

The Journal of chemical physics, 2009-04, Vol.130 (16), p.164110-164110-7

2009

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Isolation, Biomimetic Synthesis, and Cytotoxic Activity of Bis(pseudopterane) Amines

Journal of natural products (Washington, D.C.), 2009-07, Vol.72 (7), p.1331-1334

2009

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An Evaluation of Various Computational Methods for the Treatment of Organoselenium Compounds

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-11, Vol.109 (45), p.10373-10379

2005

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A shared-weight neural network architecture for predicting molecular properties

Quantitative Assessment on the Effectiveness of a Formal Charge Method for Constructing Lewis (Electron Dot) Structures

Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion

Computational Modeling Insights into Extreme Heterogeneity in COVID-19 Nasal Swab Data

Design of blue fluorescence emitter star-shaped macromolecules based on pyrene and anthracene

Using the centre-of-mass of localized electron pairs to quantify electronegativity

Exploring electron pair behaviour in chemical bonds using the extracule density

Correlation effects on the interelectronic distributions of localized electron pairs

Novel Bonding Mode in Phosphine Haloboranes

Using the localized pair model to describe the nature of the hydrogen bond

Density Functional Theory Study of the Reaction Mechanism and Energetics of the Reduction of Hydrogen Peroxide by Ebselen, Ebselen Diselenide, and Ebselen Selenol

Effect of Substituents on the GPx-like Activity of Ebselen: Steric versus Electronic

Assessment and Application of Density Functional Theory for the Prediction of Structure and Reactivity of Vanadium Complexes

Isolation and Structure Elucidation of Satosporin A and B: New Polyketides from Kitasatospora griseola

TSNet: predicting transition state structures with tensor field networks and transfer learning

Controlled Radical Polymerization of Vinyl Acetate Mediated by a Bis(imino)pyridine Vanadium Complex

Design of Piperazine Organoiron Macromolecules with Antibacterial and Anticancer Activity

Modeling the Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics

Design of coordination polymers with 4′-substituted functionalized terpyridyls in the backbone and pendent cyclopentadienyliron moieties

A simultaneous probability density for the intracule and extracule coordinates

Introducing the Practical Aspects of Computational Chemistry to Undergraduate Chemistry Students

Predicting bond strength from a single Hartree-Fock ground state using the localized pair model

Intracule functional models. IV. Basis set effects

Isolation, Biomimetic Synthesis, and Cytotoxic Activity of Bis(pseudopterane) Amines

An Evaluation of Various Computational Methods for the Treatment of Organoselenium Compounds

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