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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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Catalysis

Working Paper

Systematic Computational Study of Oxide Adsorption Properties for Applications in Photocatalytic CO2 Reduction

Oxana Andriuc, Martin Siron, Kristin Persson

Version 1 posted 05 February 2024

331

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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

1,026

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Theoretical and Computational Chemistry

Working Paper

Machine learning of 27Al NMR quadrupolar tensors for crystalline structures from DFT

He Sun, Shyam Dwaraknath, Michael E. West, Handong Ling, Kristin Persson, Sophia Hayes

Version 1 posted 08 March 2024

298

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Polymer Science

Working Paper

Pathways to Biorenewable Circularity in Crosslinked Cycloolefin Resins

Zhen Xu, Zi Wang, Maxwell Venetos, Sarah Klass, Pawan Khanal, Christopher Chan, Mutian Hua, Jay Keasling, Kristin Persson, Brett Helms

Version 1 posted 03 July 2024

308

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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

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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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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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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Theoretical and Computational Chemistry

Working Paper

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

Nils Zimmermann, Daniel C. Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk, Kristin A. Persson

Version 1 posted 05 December 2017

766

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44 results in Kristin Persson in Authors: Kristin Persson

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

Systematic Computational Study of Oxide Adsorption Properties for Applications in Photocatalytic CO2 Reduction

A database of molecular properties integrated in the Materials Project

Machine learning of 27Al NMR quadrupolar tensors for crystalline structures from DFT

Pathways to Biorenewable Circularity in Crosslinked Cycloolefin Resins

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

BonDNet: A Graph Neural Network for the Prediction of Bond Dissociation Energies for Charged Molecules

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

A Framework for Quantifying Uncertainty in DFT Energy Corrections

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

44 results in Authors: Kristin Persson