JOSS Papers: chemistry

Published Papers

published Published 7 days ago

QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems

Python

10.21105/joss.05472

published Published 4 months ago

GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems

Python C++ C

10.21105/joss.05476

published Published 7 months ago

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

Python Fortran

10.21105/joss.04149

published Published 8 months ago

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

Python

10.21105/joss.05183

published Published 10 months ago

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

Python

10.21105/joss.04962

published Published 12 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 about 1 year ago

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

Python

10.21105/joss.04459

published Published over 1 year ago

RIAssigner: A package for gas chromatographic retention index calculation

Python Jupyter Notebook

10.21105/joss.04337

published Published over 1 year ago

UnlockNN: Uncertainty quantification for neural network models of chemical systems

Python PureBasic

10.21105/joss.03700

published Published over 1 year ago

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

Fortran

10.21105/joss.04040

Displaying papers 1 - 10 of 36 in total

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