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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

1,297

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1

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Organic Chemistry

Working Paper

Design, 22-step synthesis, and evaluation of highly potent D-ring modified and linker-equipped analogs of spongistatin 1

James Leighton, Linda M. Suen, Makeda A. Tekle-Smith, Kevin S. Williamson, Joshua R. Infantine, Samuel K. Reznik, Paul S. Tanis, Tyler D. Casselman, Dan L. Sackett

Version 1 posted 10 January 2018

835

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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

1,117

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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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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

700

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Organometallic Chemistry

Working Paper

Linking Mechanistic Analysis of Catalytic Reactivity Cliffs to Ligand Classification

Samuel Newman-Stonebraker, Sleight Smith, Julia Borowski, Ellyn Peters, Tobias Gensch, Heather Johnson, Matthew Sigman, Abigail Doyle

Version 1 posted 12 May 2021

1,991

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1

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Inorganic Chemistry

Working Paper

Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network

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

Version 1 posted 04 June 2021

411

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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

1,112

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Analytical Chemistry

Working Paper

Optimized 13C-TrEnDi enhances the sensitivity of plasmenyl ether glycerophospholipids and demonstrates compatibility with other derivatization strategies

Samuel Shields, Carlos Canez, Christian Rosales, Joshua Roberts, Hillary Bourgaize, Peter Pallister, Jeffrey Manthorpe, Jeffrey Smith

Version 1 posted 17 January 2024

169

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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

213

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21 results in Samuel Smith in Authors: Samuel Smith

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

Design, 22-step synthesis, and evaluation of highly potent D-ring modified and linker-equipped analogs of spongistatin 1

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

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

Linking Mechanistic Analysis of Catalytic Reactivity Cliffs to Ligand Classification

Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network

A database of molecular properties integrated in the Materials Project

Optimized 13C-TrEnDi enhances the sensitivity of plasmenyl ether glycerophospholipids and demonstrates compatibility with other derivatization strategies

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

21 results in Authors: Samuel Smith