JOSS Papers: computational chemistry

Published Papers

published Published about 2 months ago

Polyatomic Complexes: A Software Framework for Topologically Accurate Representations of Molecules

Python

10.21105/joss.08828

published Published 3 months ago

Improving reproducibility of cheminformatics workflows with chembl-downloader

Jupyter Notebook Python

10.21105/joss.08844

published Published 4 months ago

asyncmd: A python library to orchestrate complex molecular dynamics simulation campaigns on high performance computing systems

Python

10.21105/joss.08321

published Published 6 months ago

NanoVer Server: A Python Package for Serving Real-Time Multi-User Interactive Molecular Dynamics in Virtual Reality

C# Python Jupyter Notebook

10.21105/joss.08118

published Published about 1 year ago

Simple DFT-D3: Library first implementation of the D3 dispersion correction

Fortran Meson Python

10.21105/joss.07169

published Published over 3 years ago

pyCADMium: Chemical Atoms in Diatomic Molecules. A prolate spheroidal Python module for embedding calculations

Python

10.21105/joss.04459

published Published over 3 years ago

tesliper: a theoretical spectroscopist's little helper

Python

10.21105/joss.04164

published Published about 4 years ago

funsies: A minimalist, distributed and dynamic workflow engine

Python Mako

10.21105/joss.03274

published Published over 4 years ago

kallisto: A command-line interface to simplify computational modelling and the generation of atomic features

Python

10.21105/joss.03050

published Published over 4 years ago

libecpint: A C++ library for the efficient evaluation of integrals over effective core potentials

C++ Visual Basic Python

10.21105/joss.03039

Displaying papers 1 - 10 of 13 in total

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