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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

214

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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

288

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1

Citations

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

354

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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

361

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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

691

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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

684

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Theoretical and Computational Chemistry

Working Paper

A database of molecular properties integrated in the Materials Project

Evan Walter Clark Spotte-Smith, Orion Archer Cohen, Samuel Blau, Jason Munro, Ruoxi Yang, Rishabh Guha, Hetal Patel, Sudarshan Vijay, Patrick Huck, Ryan Kingsbury, Matthew Horton, Kristin Persson

Version 3 posted 04 October 2023

819

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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

1,282

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Theoretical and Computational Chemistry

Working Paper

A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries

Evan Walter Clark Spotte-Smith, Sudarshan Vijay, Thea Bee Petrocelli, Bernardine L.D. Rinkel, Bryan D. McCloskey, Kristin A. Persson

Version 2 posted 20 December 2023

280

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Organometallic Chemistry

Working Paper

A Chemically Consistent Graph Architecture for Massive Reaction Networks Applied to Solid-Electrolyte Interphase Formation

Samuel Blau, Hetal Patel, Evan Spotte-Smith, Xiaowei Xie, Shyam Dwaraknath, Kristin Persson

Version 1 posted 01 October 2020

655

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Refine Search

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

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

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

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

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

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

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

A database of molecular properties integrated in the Materials Project

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries

A Chemically Consistent Graph Architecture for Massive Reaction Networks Applied to Solid-Electrolyte Interphase Formation

14 results in Authors: Evan Spotte-Smith