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Theoretical and Computational Chemistry

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Ariel Gale

3 results in Authors: Ariel Gale

Theoretical and Computational Chemistry

Quantum Chemistry for Molecules at Extreme Pressure on Graphical Processing Units: Implementation of Extreme Pressure Polarizable Continuum Model

Ariel Gale, Eugen Hruska, Fang Liu

Version 2 posted 13 May 2021

631

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Theoretical and Computational Chemistry

AutoSolvate: A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules

Eugen Hruska, Ariel Gale, Xiao Huang, Fang Liu

Version 1 posted 11 January 2022

1,872

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Theoretical and Computational Chemistry

Bridging the experiment-calculation divide: machine learning corrections to redox potential calculations in implicit and explicit solvent models

Eugen Hruska, Ariel Gale, Fang Liu

Version 2 posted 08 October 2021

1,222

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