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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

1,122

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6

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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

1,328

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1

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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

443

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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

1,127

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Nanoscience

Working Paper

Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs

Eric Sivonxay, Lucas Attia, Evan Walter Clark Spotte-Smith, Benjamin Lengeling, Xiaojing Xia, Daniel Barter, Emory Chan, Samuel Blau

Version 1 posted 26 December 2024

451

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1

Citations

Theoretical and Computational Chemistry

Working Paper

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

Rishabh D. Guha, Santiago Vargas, Evan Walter Clark Spotte-Smith, Alexander Rizzolo Epstein, Maxwell Venetos, Ryan Kingsbury, Mingjian Wen, Samuel Blau, Kristin A. Persson

Version 1 posted 28 November 2024

225

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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

822

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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

452

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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

1,513

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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

372

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1

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Refine Search

11 results in Evan Walter Clark Spotte-Smith in Authors: Evan Walter Clark Spotte-Smith

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

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

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

A database of molecular properties integrated in the Materials Project

Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs

HEPOM: Using Graph Neural Networks for the accelerated predictions of Hydrolysis Free Energies in different pH conditions.

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

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

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

11 results in Authors: Evan Walter Clark Spotte-Smith