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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

385

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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

967

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Materials Science

Working Paper

Differential Absorption of Circularly Polarized Light by a Centrosymmetric Inorganic Crystal

Katherine Parrish, Andrew Salij, Kendall Kamp, Iqbal Utama, Evan Smith, Mark Hersam, Kenneth Poeppelmeier, Randall Goldsmith, Roel Tempelaar

Version 1 posted 09 July 2024

336

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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

356

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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

1,158

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Catalysis

Working Paper

Wavelength-Selective Reactivity of Iron(III) Halide Salts in Photocatalytic C–H Functionalization

Cory Ludwig, Isiaka Owolabi, Logan Evans, Gabriel Smith, Alexander Ramos, James Shepherd, David Martin

Version 1 posted 26 September 2024

407

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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

662

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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

402

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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

1,162

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1

Citations

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

751

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Refine Search

17 results in Evan Smith in Authors: Evan Smith

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

A database of molecular properties integrated in the Materials Project

Differential Absorption of Circularly Polarized Light by a Centrosymmetric Inorganic Crystal

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

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

Wavelength-Selective Reactivity of Iron(III) Halide Salts in Photocatalytic C–H Functionalization

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

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

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

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

17 results in Authors: Evan Smith