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Theoretical and Computational Chemistry

Working Paper

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

Evan Spotte-Smith, Thea Petrocelli, Hetal Patel, Samuel Blau, Kristin Persson

Version 3 posted 21 November 2022

1,438

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Theoretical and Computational Chemistry

Working Paper

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

Daniel Barter, Evan Walter Clark Spotte-Smith, Nikita S. Redkar, Aniruddh Khanwale, Shyam Dwaraknath, Kristin A. Persson, Samuel M. Blau

Version 4 posted 07 November 2022

1,497

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

Evan Walter Clark Spotte-Smith, Samuel Blau, Xiaowei Xie, Hetal Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 3 posted 21 May 2021

1,291

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1

Citations

Materials Chemistry

Working Paper

CoeffNet: Predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network

Sudarshan Vijay, Maxwell Venetos, Evan Spotte-Smith, Aaron Kaplan, Mingjian Wen, Kristin Persson

Version 1 posted 21 August 2023

417

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Theoretical and Computational Chemistry

Working Paper

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

Samuel Blau, Evan Walter Clark Spotte-Smith, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 1 posted 12 October 2020

1,116

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6

Citations

Theoretical and Computational Chemistry

Working Paper

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

Mingjian Wen, Samuel Blau, Evan Spotte-Smith, Shyam Dwaraknath, Kristin Persson

Version 2 posted 23 September 2020

780

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Energy

Working Paper

Towards a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries

Evan Walter Clark Spotte-Smith, Ronald L Kam, Daniel Barter, Xiaowei Xie, Tingzheng Hou, Shyam Dwaraknath, Samuel M Blau, Kristin Aslaug Persson

Version 3 posted 16 March 2022

809

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Theoretical and Computational Chemistry

Working Paper

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Evan Walter Clark Spotte-Smith, Samuel M. Blau, Daniel Barter, Noel J. Leon, Nathan T. Hahn, Nikita S. Redkar, Kevin R. Zavadil, Chen Liao, Kristin A. Persson

Version 2 posted 07 April 2023

449

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Theoretical and Computational Chemistry

Working Paper

Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics

Alexander R. Epstein, Evan Walter Clark Spotte-Smith, Maxwell C. Venetos, Oxana Andriuc, Kristin A. Persson

Version 1 posted 10 February 2023

368

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1

Citations

Materials Chemistry

Working Paper

The reductive decomposition kinetics and thermodynamics that govern the design of fluorinated alkoxyaluminate/borate salts for Mg-ion and Ca-ion batteries

Xiaowei Xie, Noel Leon, David Small, Evan Clark Spotte-Smith, Chen Liao, Kristin Persson

Version 1 posted 30 August 2022

252

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17 results in Evan Spotte-Smith in Authors: Evan Spotte-Smith

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

CoeffNet: Predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network

Accurate, Automated Density Functional Theory for Complex Molecules Using On-the-fly Error Correction

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

Towards a Mechanistic Model of Solid-Electrolyte Interphase Formation and Evolution in Lithium-ion Batteries

Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries

Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics

The reductive decomposition kinetics and thermodynamics that govern the design of fluorinated alkoxyaluminate/borate salts for Mg-ion and Ca-ion batteries

17 results in Authors: Evan Spotte-Smith