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Theoretical and Computational Chemistry

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charge models

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3 results in Keywords: charge models

Theoretical and Computational Chemistry

Benchmarking Electronic Structure Methods for Accurate Fixed-Charge Electrostatic Models

Alex Zhou, Michael Schauperl, Paul Nerenberg

Version 2 posted 29 November 2019

876

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Theoretical and Computational Chemistry

Force Field Partial Charges with Restrained Electrostatic Potential 2 (RESP2)

Michael Schauperl, Paul Nerenberg, Hyesu Jang, Lee-Ping Wang, Christopher I. Bayly, David Mobley, Michael Gilson

Version 1 posted 31 October 2019

1,469

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4

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Theoretical and Computational Chemistry

A fast, convenient, polarizable electrostatic model for molecular dynamics

Liangyue Wang, Michael Schauperl, David L. Mobley, Christopher Bayly, Michael K. Gilson

Version 4 posted 10 January 2024

760

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