Search

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

1,907

Downloads

2

Citations

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

949

Downloads

2

Citations

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

778

Downloads

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

704

Downloads

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

343

Downloads

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

741

Downloads

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, Christopher D. Stubbs, Keunhong Jeong, Robert L. McCormick, Peter C. St. John, Seonah Kim

Version 2 posted 01 August 2024

383

Downloads

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

262

Downloads

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

859

Downloads

Refine Search

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

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

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

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

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

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

Bioderived ether design for low emission and high reactivity transport fuels

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

9 results in Authors: Peter St John