JOSS Papers: chemistry

All Papers
1340
 Published Papers
1178
 Active Papers
162
published Published 8 months ago

Chemiscope: interactive structure-property explorer for materials and molecules

JavaScript TypeScript
@luthaf
10.21105/joss.02117
published Published 11 months ago

PyCHAM: CHemistry with Aerosol Microphysics in Python

Python
@simonom
10.21105/joss.01918
published Published 11 months ago

pygen-structures: A Python package to generate 3D molecular structures for simulations using the CHARMM forcefield

Python
@thesketh
10.21105/joss.02157
published Published about 1 year ago

libRL: A Python library for the characterization of microwave absorption

Python Batchfile
@1mikegrn
10.21105/joss.01868
published Published over 1 year ago

BioSimSpace: An interoperable Python framework for biomolecular simulation

Python Jupyter Notebook
@lohedges
10.21105/joss.01831
published Published over 1 year ago

AutoGAMESS: A Python package for automation of GAMESS(US) Raman calculations

Python
@Cavenfish
10.21105/joss.01612
published Published over 1 year ago

G3F: Global, Multidimensional Spectral Regression Analysis

IGOR Pro
@dap-biospec
10.21105/joss.01629
published Published over 1 year ago

KinESim: Pre-equilibrium kinetic simulation of electrochemical reactions

IGOR Pro
@dap-biospec
10.21105/joss.01532
published Published over 1 year ago

crystal-torture: A crystal tortuosity module

Python Fortran Jupyter Notebook
@connorourke
10.21105/joss.01306
published Published about 2 years ago

surfinpy: A Surface Phase Diagram Generator

Python
@symmy596
10.21105/joss.01210
Displaying papers 1 - 10 of 15 in total

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