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Veronika Juraskova

5 results in Authors: Veronika Juraskova

Theoretical and Computational Chemistry

Capturing Dichotomic Solvent Behavior in Solute--Solvent Reactions with Neural Network Potentials

Frederic Célerse, Veronika Juraskova, Shubhajit Das, Matthew Wodrich, Clemence Corminboeuf

Version 1 posted 09 September 2024

141

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Theoretical and Computational Chemistry

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

Frédéric Célerse, Matthew Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf

Version 1 posted 06 December 2023

115

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Theoretical and Computational Chemistry

Active learning meets metadynamics: Automated workflow for reactive machine learning potentials

Valdas Vitartas, Hanwen Zhang, Veronika Juraskova, Tristan Johnston-Wood, Fernanda Duarte

Version 1 posted 01 November 2024

743

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Theoretical and Computational Chemistry

Modelling ligand exchange in metal complexes with machine learning potentials

Veronika Juraskova, Gers Tusha, Hanwen Zhang, Lars Schäfer, Fernanda Duarte

Version 1 posted 28 June 2024

523

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Theoretical and Computational Chemistry

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

Hanwen Zhang, Veronika Juraskova, Fernanda Duarte

Version 2 posted 08 July 2024

1,555

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1

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