JOSS Papers: chemistry

All Papers
3294
 Published Papers
2911
 Active Papers
383
published Published 4 months ago

Simple DFT-D3: Library first implementation of the D3 dispersion correction

Fortran Meson Python
@awvwgk
10.21105/joss.07169
published Published 4 months ago

cifkit: A Python package for coordination geometry and atomic site analysis

Python Jupyter Notebook
@bobleesj
10.21105/joss.07205
published Published 5 months ago

OpenMD: A parallel molecular dynamics engine for complex systems and interfaces

Python C++ C
@gezelter
10.21105/joss.07004
published Published 6 months ago

State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states

Jupyter Notebook Python
@MartinBeseda
10.21105/joss.06036
published Published 10 months ago

pylattica: a package for prototyping lattice models in chemistry and materials science

Python
@mcgalcode
10.21105/joss.06170
published Published 10 months ago

ThermoParser: Streamlined Analysis of Thermoelectric Properties

Python
@kbspooner
10.21105/joss.06340
published Published 12 months ago

doped: Python toolkit for robust and repeatable charged defect supercell calculations

Python Ruby Jupyter Notebook
@kavanase
10.21105/joss.06433
published Published about 1 year ago

pyEQL: A Python interface for water chemistry

Python
@rkingsbury
10.21105/joss.06295
published Published about 1 year ago

hplc-py: A Python Utility For Rapid Quantification of Complex Chemical Chromatograms

Python
@gchure
10.21105/joss.06270
published Published over 1 year ago

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

Python
@NicoRenaud
10.21105/joss.05472
Displaying papers 1 - 10 of 45 in total

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ISSN 2475-9066