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Theoretical and Computational Chemistry

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Eugen Hruska

5 results in Authors: Eugen Hruska

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

919

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Theoretical and Computational Chemistry

Ground truth explanation dataset for chemical property prediction on molecular graphs

Eugen Hruska, Liang Zhao, Fang Liu

Version 2 posted 14 December 2022

648

Downloads

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

528

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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

1,556

Downloads

Theoretical and Computational Chemistry

∆-Machine Learning for Quantum Chemistry Prediction of Solution-phase Molecular Properties at the Ground and Excited States

Xu Chen, Pinyuan Li, Eugen Hruska, Fang Liu

Version 1 posted 03 February 2023

389

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1

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