JOSS Papers: chemistry

Published Papers

published Published about 1 month ago

HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python

Dockerfile Python Fortran

10.21105/joss.04149

published Published about 1 month ago

SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations

Python

10.21105/joss.05183

published Published 4 months ago

py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations

Python

10.21105/joss.04962

published Published 6 months 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 9 months ago

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

Python

10.21105/joss.04459

published Published 10 months ago

RIAssigner: A package for gas chromatographic retention index calculation

Python Jupyter Notebook

10.21105/joss.04337

published Published 11 months ago

UnlockNN: Uncertainty quantification for neural network models of chemical systems

Python PureBasic

10.21105/joss.03700

published Published 11 months ago

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

Fortran

10.21105/joss.04040

published Published about 1 year ago

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

Python

10.21105/joss.03219

published Published about 1 year ago

yadg: yet another datagram

Python Rich Text Format

10.21105/joss.04166

Displaying papers 1 - 10 of 34 in total

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ISSN 2475-9066