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Yosef Knattrup

4 results in Authors: Yosef Knattrup

Theoretical and Computational Chemistry

Reparameterization of GFN1-xTB for Atmospheric Molecular Clusters: Applications to Multi-Acid–Multi-Base Systems

Yosef Knattrup, Jakub Kubečka, Haide Wu, Frank Jensen, Jonas Elm

Version 1 posted 18 April 2024

123

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Theoretical and Computational Chemistry

Improved Configurational Sampling Protocol for Large Atmospheric Molecular Clusters

Haide Wu, Morten Engsvang, Yosef Knattrup, Jakub Kubečka, Jonas Elm

Version 1 posted 04 September 2023

125

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1

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Earth, Space, and Environmental Chemistry

Ab Initio Molecular Dynamics Simulations of Atmospheric Molecular Clusters Boosted by Neural Networks

Jakub Kubečka, Daniel Ayoubi, Zeyuan Tang, Yosef Knattrup, Morten Engsvang, Haide Wu, Jonas Elm

Version 1 posted 01 July 2024

231

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Earth, Space, and Environmental Chemistry

Computational Tools for Handling Molecular Clusters: Configurational Sampling, Storage, Analysis, and Machine Learning

Jakub Kubečka, Vitus Besel, Ivo Neefjes, Yosef Knattrup, Theo Kurtén, Hanna Vehkamäki, Jonas Elm

Version 1 posted 25 September 2023

169

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