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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

133

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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

1,067

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5

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

719

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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

406

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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

381

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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

495

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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

1,436

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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

393

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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

1,028

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Physical Chemistry

Working Paper

Operando Studies of Iodine Species in an Advanced Oxidative Water Treatment Reactor

Ahmed Moustafa, Alex Evans, Simmon Hofstetter, Jenny Boutros, Parastoo Pourrezaei, Cheng Zhang, Laura Patterson-Fortin, Charles Laing, Carter Goertzen, Richard Smith, Kenneth R Code, Ning Cheng, Peter E R Blanchard, Nathan Bettman, Raquibul Alam, Kerry McPhedran, Zohreh Fallah, Edward P L Roberts, Michael Gaultois

Version 2 posted 30 July 2021

761

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19 results in Evan Smith in Authors: Evan Smith

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

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

Differential Absorption of Circularly Polarized Light by a Centrosymmetric Inorganic Crystal

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

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

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

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

Operando Studies of Iodine Species in an Advanced Oxidative Water Treatment Reactor

19 results in Authors: Evan Smith