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6 results in Authors: Eugen Hruska

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

1,803

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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

774

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Biological and Medicinal Chemistry

The wins and failures of current docking methods tested on the flexible active site of cytochromes P450

Dominik Suwała, Eugen Hruška

Version 1 posted 29 November 2024

104

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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

494

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1

Citations

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

1,054

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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

577

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