JOSS Papers: chemistry

All Papers
3489
 Published Papers
3045
 Active Papers
444
published Published 3 months ago

MACE: a Machine-learning Approach to Chemistry Emulation

Jupyter Notebook Python
@silkemaes
10.21105/joss.07148
published Published 7 months ago

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

Fortran Meson Python
@awvwgk
10.21105/joss.07169
published Published 7 months ago

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

Python Jupyter Notebook
@bobleesj
10.21105/joss.07205
published Published 8 months ago

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

Python C++ C
@gezelter
10.21105/joss.07004
published Published 9 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 about 1 year ago

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

Python
@mcgalcode
10.21105/joss.06170
published Published about 1 year ago

ThermoParser: Streamlined Analysis of Thermoelectric Properties

Python
@kbspooner
10.21105/joss.06340
published Published about 1 year 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 over 1 year ago

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

Python
@gchure
10.21105/joss.06270
Displaying papers 1 - 10 of 46 in total

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ISSN 2475-9066