JOSS Papers: Chemistry

Published Papers

published Published 16 days ago

Chemical Recommender System: Replacement Suggestions for Small Molecules

Python JavaScript

10.21105/joss.09339

published Published about 1 month ago

MOPAC: An open-source semiempirical molecular orbital program

C Fortran

@godotalgorithm

10.21105/joss.08025

published Published 3 months ago

Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography

C++ C

10.21105/joss.09609

published Published 3 months ago

aiida-aimall: A Python package for automating workflows for AIMAll software

Python

10.21105/joss.08296

published Published 3 months ago

qlass: A Python Package for Variational Quantum Algorithms on Photonic Devices

Jupyter Notebook Python

10.21105/joss.09316

published Published 4 months ago

BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques

C Fortran Python

10.21105/joss.08346

published Published 6 months ago

Polyatomic Complexes: A Software Framework for Topologically Accurate Representations of Molecules

Python

10.21105/joss.08828

published Published 7 months ago

Improving reproducibility of cheminformatics workflows with chembl-downloader

Jupyter Notebook Python

10.21105/joss.08844

published Published 8 months ago

easyCHEM: A Python package for calculating chemical equilibrium abundances in exoplanet atmospheres

Python Fortran Meson Jupyter Notebook

10.21105/joss.07712

published Published 8 months ago

asyncmd: A python library to orchestrate complex molecular dynamics simulation campaigns on high performance computing systems

Python

10.21105/joss.08321

Displaying papers 1 - 10 of 58 in total

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