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Earth, Space, and Environmental Chemistry

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Ivo Neefjes

2 results in Authors: Ivo Neefjes

Theoretical and Computational Chemistry

Further cautionary tales on thermostatting in Molecular Dynamics: energy equipartitioning and non-equilibrium processes in gas-phase simulations

Roope Halonen, Ivo Neefjes, Bernhard Reischl

Version 1 posted 08 February 2023

196

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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

159

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