JOSS Papers: chemistry

Published Papers

published Published 11 days ago

Chemiscope 1.0: interactive exploration of atomistic data from analysis to dissemination

TypeScript JavaScript

10.21105/joss.10380

published Published about 1 month ago

BaderKit: A Python Package for Grid-based Bader Charge Analysis

Python

10.21105/joss.09943

published Published 2 months ago

Chemical Recommender System: Replacement Suggestions for Small Molecules

Python JavaScript

10.21105/joss.09339

published Published 3 months ago

MOPAC: An open-source semiempirical molecular orbital program

C Fortran

@godotalgorithm

10.21105/joss.08025

published Published 5 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 5 months ago

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

Python

10.21105/joss.08296

published Published 5 months ago

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

Jupyter Notebook Python

10.21105/joss.09316

published Published 6 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 8 months ago

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

Python

10.21105/joss.08828

published Published 9 months ago

Improving reproducibility of cheminformatics workflows with chembl-downloader

Jupyter Notebook Python

10.21105/joss.08844

Displaying papers 1 - 10 of 60 in total

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