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8 results in Authors: Gregory A. Voth

Theoretical and Computational Chemistry

Working Paper

Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

Gregory Voth, Chenghan Li

Version 2 posted 10 August 2021

456

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Theoretical and Computational Chemistry

Working Paper

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

Kuntal Ghosh, Timothy Loose, Gregory Voth

Version 2 posted 20 November 2023

536

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Physical Chemistry

Working Paper

Molecular dynamics simulation of complex reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) soft- ware package

Scott Kaiser, Zhi Yue, Yuxing Peng, Trung Nguyen, Sijia Chen, Da Teng, Gregory Voth

Version 1 posted 02 April 2024

264

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Theoretical and Computational Chemistry

Working Paper

OpenMSCG: A Software Tool for Bottom-up Coarse-graining

Yuxing Peng, Alexander J. Pak, Aleksander E. P. Durumeric, Patrick G. Sahrmann, Sriramvignesh Mani, Jaehyeok Jin, Timothy D. Loose, Jeriann R. Beiter, Gregory A. Voth

Version 1 posted 11 July 2023

471

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Citations

Physical Chemistry

Working Paper

Megamolecule Self-Assembly Networks: A Combined Computational and Experimental Design Strategy

Jiangbo Wu, Zhaoyi Gu, Justin A. Modica, Sijia Chen, Milan Mrksich, Gregory Voth

Version 1 posted 29 August 2024

237

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Theoretical and Computational Chemistry

Working Paper

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

Chenghan Li, Gregory A. Voth

Version 2 posted 24 August 2021

378

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Theoretical and Computational Chemistry

Working Paper

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

Chenghan Li, Gregory A. Voth

Version 2 posted 04 January 2022

684

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Theoretical and Computational Chemistry

Working Paper

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

Chenghan Li, Francesco Paesani, Gregory A. Voth

Version 2 posted 07 January 2022

936

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8 results in Gregory A. Voth in Authors: Gregory A. Voth

Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

Can a Coarse-grained Water Model Capture the Key Physical Features of the Hydrophobic Effect?

Molecular dynamics simulation of complex reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) soft- ware package

OpenMSCG: A Software Tool for Bottom-up Coarse-graining

Megamolecule Self-Assembly Networks: A Combined Computational and Experimental Design Strategy

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

8 results in Authors: Gregory A. Voth