JOSS Papers: computational chemistry

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2527
 Published Papers
2250
 Active Papers
277
published Published about 1 year ago

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

Python
@VHchavez
10.21105/joss.04459
published Published over 1 year ago

tesliper: a theoretical spectroscopist's little helper

Python
@mishioo
10.21105/joss.04164
published Published about 2 years ago

funsies: A minimalist, distributed and dynamic workflow engine

Python Mako
@clavigne
10.21105/joss.03274
published Published over 2 years ago

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

Python
@f3rmion
10.21105/joss.03050
published Published over 2 years ago

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

C++ Visual Basic Python
@robashaw
10.21105/joss.03039
published Published over 3 years ago

pygen-structures: A Python package to generate 3D molecular structures for simulations using the CHARMM forcefield

Python
@thesketh
10.21105/joss.02157
published Published about 4 years ago

BioSimSpace: An interoperable Python framework for biomolecular simulation

Python Jupyter Notebook
@lohedges
10.21105/joss.01831
published Published over 4 years ago

AutoGAMESS: A Python package for automation of GAMESS(US) Raman calculations

Python
@Cavenfish
10.21105/joss.01612
Displaying 8 papers

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ISSN 2475-9066