JOSS Papers: Chemistry

Published Papers

published Published over 3 years ago

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

Python

10.21105/joss.05183

published Published over 3 years ago

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

Python

10.21105/joss.04962

published Published almost 4 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 4 years ago

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

Python

10.21105/joss.04459

published Published about 4 years ago

RIAssigner: A package for gas chromatographic retention index calculation

Python Jupyter Notebook

10.21105/joss.04337

published Published over 4 years ago

UnlockNN: Uncertainty quantification for neural network models of chemical systems

Python PureBasic

10.21105/joss.03700

published Published over 4 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 4 years ago

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

Python

10.21105/joss.03219

published Published over 4 years ago

yadg: yet another datagram

Python Rich Text Format

10.21105/joss.04166

published Published over 4 years ago

tesliper: a theoretical spectroscopist's little helper

Python

10.21105/joss.04164

Displaying papers 31 - 40 of 63 in total

← Previous Next →

Table of Contents
Public user content licensed CC BY 4.0 unless otherwise specified.
ISSN 2475-9066