Kudi: A free open-source python library for the analysis of properties along reaction paths

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Updated: Mar 22, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.2K

Stefan Vogt-Geisse1,2

  • 1Nucleus Millennium Chemical Processes and Catalysis; Laboratorio de Química Teórica Computacional (QTC), Departamento de Química-Física, Facultad de Química, Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna 4860, Macul, Santiago, 9900087, Chile. savogt@uc.cl.

Journal of Molecular Modeling
|April 25, 2016
PubMed

Keywords:
Conceptual DFTIRCPythonQunatum chemistry libraryReaction electronic fluxReaction path following

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