JOSS Papers: chemistry

Published Papers

published Published almost 2 years ago

QuantNBody: a Python package for quantum chemistry and physics to build and manipulate many-body operators and wave functions.

Python Jupyter Notebook

10.21105/joss.04759

published Published about 2 years ago

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

Python

10.21105/joss.04459

published Published about 2 years ago

RIAssigner: A package for gas chromatographic retention index calculation

Python Jupyter Notebook

10.21105/joss.04337

published Published about 2 years ago

UnlockNN: Uncertainty quantification for neural network models of chemical systems

Python PureBasic

10.21105/joss.03700

published Published about 2 years ago

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

Fortran

10.21105/joss.04040

published Published over 2 years ago

PySDM v1: particle-based cloud modeling package for warm-rain microphysics and aqueous chemistry

Python

10.21105/joss.03219

published Published over 2 years ago

yadg: yet another datagram

Python Rich Text Format

10.21105/joss.04166

published Published over 2 years ago

tesliper: a theoretical spectroscopist's little helper

Python

10.21105/joss.04164

published Published over 2 years ago

SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases

Python

10.21105/joss.04014

published Published almost 3 years ago

funsies: A minimalist, distributed and dynamic workflow engine

Python Mako

10.21105/joss.03274

Displaying papers 11 - 20 of 41 in total

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