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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

811

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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

954

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5

Citations

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

1,281

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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

689

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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

1,090

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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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Inorganic Chemistry

Working Paper

A Double-Walled Tetrahedron with AgI4 Vertices Binds Different Guests in Distinct Sites

Samuel Clark, Andrew Heard, Charlie McTernan, Tanya Ronson, Barbara Rossi, Petr Rozhin, Silvia Marchesan, Jonathan Nitschke

Version 2 posted 02 February 2023

359

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7 results in Samuel Clark in Authors: Samuel Clark

A database of molecular properties integrated in the Materials Project

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

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

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

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

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

A Double-Walled Tetrahedron with AgI4 Vertices Binds Different Guests in Distinct Sites

7 results in Authors: Samuel Clark