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Theoretical and Computational Chemistry

Working Paper

Electron and Ion Transport in Semi-Dilute Conjugated Polyelectrolytes: View from a Quantum-Mechanically Informed Coarse-Grained Model

David Friday, Nicholas Jackson

Version 1 posted 03 January 2023

248

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning

Nicholas Jackson, Ganesh Sivaraman

Version 1 posted 06 October 2021

376

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Theoretical and Computational Chemistry

Working Paper

Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes

Charlie Maier, Nicholas Jackson

Version 1 posted 30 May 2022

261

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Theoretical and Computational Chemistry

Working Paper

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

ganesh sivaraman, Nicholas Jackson, Benjamin Sanchez-Lengeling, Alvaro Vazquez-Mayagoitia, Alan Aspuru-Guzik, Venkatram Vishwanath, Juan de Pablo

Version 1 posted 30 September 2019

1,873

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1

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Polymer Science

Working Paper

Fast and accurate modeling of thermoset fracture by active learning quantum-chemical bond scission

Zheng Yu, Nicholas Jackson

Version 1 posted 01 November 2023

236

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Theoretical and Computational Chemistry

Working Paper

Chemically transferable electronic coarse graining for polythiophenes

Zheng Yu, Nicholas Jackson

Version 1 posted 21 June 2024

126

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Materials Science

Working Paper

Assessing Molecular Doping Efficiency in Organic Semiconductors with Reactive Monte Carlo

Archana Verma, Nicholas Jackson

Version 1 posted 17 January 2024

219

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Theoretical and Computational Chemistry

Working Paper

Distilling Coarse-Grained Representations of Molecular Electronic Structure with Continuously Gated Message Passing

Charlie Maier, Chun-I Wang, Nicholas Jackson

Version 1 posted 03 October 2023

267

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Physical Chemistry

Working Paper

A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD

Jicheng Guo, Logan Ward, Yadu Babuji, Nathaniel Hoyt, Mark Williamson, Ian Foster, Nicholas Jackson, Chris Benmore, ganesh sivaraman

Version 1 posted 04 February 2022

634

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Theoretical and Computational Chemistry

Working Paper

Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes

David Friday, Nicholas Jackson

Version 1 posted 03 January 2022

311

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22 results in Nicholas Jackson in Authors: Nicholas Jackson

Electron and Ion Transport in Semi-Dilute Conjugated Polyelectrolytes: View from a Quantum-Mechanically Informed Coarse-Grained Model

Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning

Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

Fast and accurate modeling of thermoset fracture by active learning quantum-chemical bond scission

Chemically transferable electronic coarse graining for polythiophenes

Assessing Molecular Doping Efficiency in Organic Semiconductors with Reactive Monte Carlo

Distilling Coarse-Grained Representations of Molecular Electronic Structure with Continuously Gated Message Passing

A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD

Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes

22 results in Authors: Nicholas Jackson