chemistry
Projects with this topic
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OpenMolcas is a quantum chemistry software package.
The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
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Utilities for computational catalysis.
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The go library of https://gitlab.com/ligmascraper
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A command line interface for https://gitlab.com/ligmascraper/ligma
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NX is a general-purpose program package for simulating the dynamics of electronically excited molecules and molecular assemblies.
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Utilities for handling chemical stoichiometries
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ChemDataReader is a flexible python framework for reading and converting chemical data originating from webservers, including metadata and semantics.
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Cluster analysis of conformere ensembles
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Python scripting for molecular dynamics simulation using GROMACS
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Automatization for adsorbing molecules on surfaces and screening the different adsorption modes and molecular configurations.
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Standalone aMC development repository, submodule'd to MESSy & caaba-mecca repositories (mirror)
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DFT calculations in Orca for the assignments in the MQT I course.
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This program solves the Evaluation Exercises for the course TÉCNICAS COMPUTACIONALES Y CÁLCULO NUMÉRICO in the EMTCCM.
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A small python based peak finding program. Originally based off of work carried out at Brookhaven National Labs with the Gas Phase Molecular Dynamics group using transient absorbance spectroscopy.
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