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Theoretical and Computational Chemistry

Working Paper

Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost

Peter St. John, Yanfei Guan, Yeonjoon Kim, Seonah Kim, Robert Paton

Version 2 posted 15 November 2019

1,759

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2

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Organic Chemistry

Working Paper

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

Yanfei Guan, Shree Sowndarya SV, Liliana Gallegos, Peter St. John, Robert Paton

Version 1 posted 18 June 2021

722

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Theoretical and Computational Chemistry

Working Paper

Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks

Yeonjoon Kim, Jaeyoung Cho, Hojin Jung, Lydia E. Meyer, Gina M. Fioroni, Keunhong Jeong, Robert L. McCormick, Peter C. St. John, Seonah Kim

Version 1 posted 11 May 2023

235

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Theoretical and Computational Chemistry

Working Paper

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

Shree Sowndarya S. V., Peter St. John, Robert Paton

Version 1 posted 13 May 2021

716

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Chemical Engineering and Industrial Chemistry

Working Paper

Bioderived ether design for low emission and high reactivity transport fuels

Jaeyoung Cho, Yeonjoon Kim, Brian Etz, Gina Fioroni, Nimal Naser, Junqing Zhu, Zhanhong Xiang, Cameron Hays, Juan Alegre-Requena, Peter St John, Bradley Zigler, Charles McEnally, Lisa Pfefferle, Robert McCormick, Seonah Kim

Version 1 posted 22 December 2021

227

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Theoretical and Computational Chemistry

Working Paper

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Shree Sowndarya S. V., Jeffrey Law, Charles Tripp, Dmitry Duplyakin, Erotokritos Skordilis, David Biagioni, Robert Paton, Peter St. John

Version 1 posted 15 December 2021

689

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Materials Chemistry

Working Paper

Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks

Jeffrey N. Law, Shubham Pandey, Prashun Gorai, Peter C. St. John

Version 2 posted 26 September 2022

657

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Theoretical and Computational Chemistry

Working Paper

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space

Shree Sowndarya Santhanalakkshmi Vejaykummar, Yeonjoon Kim, Seonah Kim, Peter St. John, Robert Paton

Version 1 posted 25 August 2023

292

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Theoretical and Computational Chemistry

Working Paper

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

Shubham Pandey, Jiaxing Qu, Vladan Stevanovic, Peter St. John, Prashun Gorai

Version 1 posted 16 April 2021

894

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2

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9 results in Peter St. John in Authors: Peter St. John

Prediction of Homolytic Bond Dissociation Enthalpies for Organic Molecules at near Chemical Accuracy with Sub-Second Computational Cost

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

Bioderived ether design for low emission and high reactivity transport fuels

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

9 results in Authors: Peter St. John