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Theoretical and Computational Chemistry

Working Paper

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Mohammad Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey Hutchison, David van der Spoel

Version 1 posted 03 September 2018

868

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Energy

Working Paper

Highly Tunable Molecularly Doped Flexible Poly(dimethylsiloxane) Foam Piezoelectric Energy Harvesters

Christopher Petroff, Thomas Bina, Geoffrey Hutchison

Version 3 posted 02 August 2019

1,243

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Materials Science

Working Paper

Robust Photopatterning of Gold-Thiol Self-Assembled Monolayers

Nathaniel Miller, Geoffrey Hutchison

Version 1 posted 01 August 2019

525

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Physical Chemistry

Working Paper

Accurate Electromechanical Characterization of Soft Molecular Monolayers using Piezo Force Microscopy

Nathaniel Miller, Haley Grimm, Seth Horne, Geoffrey Hutchison

Version 2 posted 11 October 2019

610

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Theoretical and Computational Chemistry

Working Paper

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version 1 posted 02 August 2019

595

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Materials Science

Working Paper

Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

Michael Cole, Ilana Kanal, Geoffrey Hutchison

Version 1 posted 20 May 2019

641

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Theoretical and Computational Chemistry

Working Paper

Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory

Andrey B. Sharapov, Geoffrey Hutchison

Version 1 posted 16 August 2017

567

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Theoretical and Computational Chemistry

Working Paper

Molecular Origin of Positive and Negative Electromechanical Response in Hydrogen-Bonded Systems

Keith Werling, Daniel Lambrecht, Geoffrey Hutchison

Version 1 posted 10 October 2019

526

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Theoretical and Computational Chemistry

Working Paper

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

Dakota Folmsbee, Geoffrey Hutchison

Version 2 posted 18 May 2020

1,189

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

Dakota Folmsbee, David R. Koes, Geoffrey Hutchison

Version 2 posted 10 February 2021

764

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29 results in Geoffrey Hutchison in Authors: Geoffrey Hutchison

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Highly Tunable Molecularly Doped Flexible Poly(dimethylsiloxane) Foam Piezoelectric Energy Harvesters

Robust Photopatterning of Gold-Thiol Self-Assembled Monolayers

Accurate Electromechanical Characterization of Soft Molecular Monolayers using Piezo Force Microscopy

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation​

Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory

Molecular Origin of Positive and Negative Electromechanical Response in Hydrogen-Bonded Systems

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

29 results in Authors: Geoffrey Hutchison

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation