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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

376

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Theoretical and Computational Chemistry

Working Paper

A Framework for Quantifying Uncertainty in DFT Energy Corrections

Amanda Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin Persson

Version 1 posted 19 May 2021

1,895

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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

670

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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

1,197

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1

Citations

Inorganic Chemistry

Working Paper

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Hillary Pan, Alex Ganose, Matthew Horton, Muratahan Aykol, Kristin Persson, Nils Zimmermann, Anubhav Jain

Version 2 posted 05 January 2021

1,892

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Inorganic Chemistry

Working Paper

Circularity in Mixed Plastics Chemical Recycling Enabled by Variable Rates of Polydiketoenamine Hydrolysis

Jeremy Demarteau, alexander epstein, Peter Christensen, Mark Abubekerov, hai wang, Simon J Teat, Trevor Seguin, Christopher Chan, Corinne D. Scown, Thomas Russell, Jay Keasling, Kristin Persson, Brett Helms

Version 1 posted 19 March 2021

690

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1

Citations

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

1,228

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Polymer Science

Working Paper

Conformational Entropy as a Means to Control the Behavior of Poly(diketonenamine) Vitrimers In and Out of Equilibrium

Changfei He, Peter Christensen, Trevor Seguin, Brandon Wood, Kristin Persson, Thomas Russell, Brett Helms

Version 1 posted 10 June 2019

777

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Inorganic Chemistry

Working Paper

ChemEnv : A Fast and Robust Coordination Environment Identification Tool

David Waroquiers, Janine George, Matthew Horton, Stephan Schenk, Kristin Persson, Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier

Version 1 posted 17 December 2019

670

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Physical Chemistry

Working Paper

Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids

Kara D. Fong, Julian Self, Bryan D. McCloskey, Kristin Persson

Version 1 posted 31 August 2020

664

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44 results in Kristin A. Persson in Authors: Kristin A. Persson

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

A Framework for Quantifying Uncertainty in DFT Energy Corrections

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

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

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Circularity in Mixed Plastics Chemical Recycling Enabled by Variable Rates of Polydiketoenamine Hydrolysis

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

Conformational Entropy as a Means to Control the Behavior of Poly(diketonenamine) Vitrimers In and Out of Equilibrium

ChemEnv : A Fast and Robust Coordination Environment Identification Tool

Onsager Transport Coefficients and Transference Numbers in Polyelectrolyte Solutions and Polymerized Ionic Liquids

44 results in Authors: Kristin A. Persson