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Theoretical and Computational Chemistry

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Eugen Hruska

3 results in Authors: Eugen Hruska

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

286

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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

317

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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

230

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