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KinBot: Automated stationary point search on potential energy surfaces

Computer physics communications, 2020-03, Vol.248, p.106947, Article 106947

2020

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Dedication to James A. Miller

Combustion and flame, 2023-11, Vol.257 (1), p.113013, Article 113013

2023

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Kinetics of elementary reactions in low-temperature autoignition chemistry

Progress in energy and combustion science, 2011-08, Vol.37 (4), p.371-421

2011

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Unimolecular Reactions of 2,4-Dimethyloxetanyl Radicals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-03, Vol.127 (11), p.2591-2600

2023

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Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models

Progress in energy and combustion science, 2021-03, Vol.83, p.100886, Article 100886

2021

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Evaluation of Rate Coefficients in the Gas Phase Using Machine-Learned Potentials

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (10), p.1958-1971

2024

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Unimolecular Reaction Pathways of a γ‑Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

Journal of the American Chemical Society, 2018-01, Vol.140 (3), p.1035-1048

2018

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A New Pathway for Intersystem Crossing: Unexpected Products in the O(3P) + Cyclopentene Reaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-11, Vol.125 (45), p.9785-9801

2021

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Sella, an Open-Source Automation-Friendly Molecular Saddle Point Optimizer

Journal of chemical theory and computation, 2022-11, Vol.18 (11), p.6974-6988

2022

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Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-01, Vol.127 (3), p.565-588

2023

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Multifidelity Neural Network Formulations for Prediction of Reactive Molecular Potential Energy Surfaces

Journal of chemical information and modeling, 2023-04, Vol.63 (8), p.2281-2295

2023

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First principles study of photo-oxidation degradation mechanisms in P3HT for organic solar cells

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (17), p.8092-8099

2014

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Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-03, Vol.127 (8), p.1941-1959

2023

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Diffusion-Limited Kinetics in Reactive Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (18), p.3685-3702

2024

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Quantitative Detection of Products and Radical Intermediates in Low-Temperature Oxidation of Cyclopentane

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-05, Vol.125 (20), p.4467-4479

2021

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Genetic algorithm optimization of a master equation cyclopentane oxidation model against time-resolved speciation experiments

Combustion and flame, 2023-11, Vol.257, p.112506, Article 112506

2023

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Sulfur (3P) Reaction with Conjugated Dienes Gives Cyclization to Thiophenes under Single Collision Conditions

The journal of physical chemistry letters, 2023-08, Vol.14 (34), p.7611-7617

2023

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Stereoisomer-dependent unimolecular kinetics of 2,4- dimethyloxetanyl peroxy radicals

Faraday discussions, 2022-10, Vol.238, p.295-319

2022

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Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH)

Science (American Association for the Advancement of Science), 2015-02, Vol.347 (6222), p.643-646

2015

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Geometry optimization speedup through a geodesic approach to internal coordinates

The Journal of chemical physics, 2021-09, Vol.155 (9), p.094105-094105

2021

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Relativistic coupled-cluster simulation of the kinetics of the hydrolysis of uranium hexafluoride

Molecular physics, 2024-07

2024

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Initiation Reactions in Acetylene Pyrolysis

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (22), p.4203-4217

2017

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Adventures on the C3H5O potential energy surface: OH+propyne, OH+allene and related reactions

Proceedings of the Combustion Institute, 2015, Vol.35 (1), p.181-188

2015

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PyntaAn Automated Workflow for Calculation of Surface and Gas–Surface Kinetics

Journal of chemical information and modeling, 2023-08, Vol.63 (16), p.5153-5168

2023

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Simulated production of OH, HO2, CH2O, and CO2 during dilute fuel oxidation can predict 1st-stage ignition delays

Combustion and flame, 2020-06, Vol.216, p.472-484

2020

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KinBot: Automated stationary point search on potential energy surfaces

Dedication to James A. Miller

Kinetics of elementary reactions in low-temperature autoignition chemistry

Unimolecular Reactions of 2,4-Dimethyloxetanyl Radicals

Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models

Evaluation of Rate Coefficients in the Gas Phase Using Machine-Learned Potentials

Unimolecular Reaction Pathways of a γ‑Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

A New Pathway for Intersystem Crossing: Unexpected Products in the O(3P) + Cyclopentene Reaction

Sella, an Open-Source Automation-Friendly Molecular Saddle Point Optimizer

Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces

Multifidelity Neural Network Formulations for Prediction of Reactive Molecular Potential Energy Surfaces

First principles study of photo-oxidation degradation mechanisms in P3HT for organic solar cells

Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions

Diffusion-Limited Kinetics in Reactive Systems

Quantitative Detection of Products and Radical Intermediates in Low-Temperature Oxidation of Cyclopentane

Genetic algorithm optimization of a master equation cyclopentane oxidation model against time-resolved speciation experiments

Sulfur (3P) Reaction with Conjugated Dienes Gives Cyclization to Thiophenes under Single Collision Conditions

Stereoisomer-dependent unimolecular kinetics of 2,4- dimethyloxetanyl peroxy radicals

Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH)

Geometry optimization speedup through a geodesic approach to internal coordinates

Relativistic coupled-cluster simulation of the kinetics of the hydrolysis of uranium hexafluoride

Initiation Reactions in Acetylene Pyrolysis

Adventures on the C3H5O potential energy surface: OH+propyne, OH+allene and related reactions

PyntaAn Automated Workflow for Calculation of Surface and Gas–Surface Kinetics

Simulated production of OH, HO2, CH2O, and CO2 during dilute fuel oxidation can predict 1st-stage ignition delays

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