JOSS Papers: Chemistry

Published Papers

published Published about 1 year ago

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

Python Jupyter Notebook

10.21105/joss.07205

published Published about 1 year ago

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

Python C++ C

10.21105/joss.07004

published Published over 1 year ago

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

Jupyter Notebook Python

10.21105/joss.06036

published Published over 1 year ago

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

Python

10.21105/joss.06170

published Published over 1 year ago

ThermoParser: Streamlined Analysis of Thermoelectric Properties

Python

10.21105/joss.06340

published Published almost 2 years ago

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

Python Ruby Jupyter Notebook

10.21105/joss.06433

published Published almost 2 years ago

pyEQL: A Python interface for water chemistry

Python

10.21105/joss.06295

published Published almost 2 years ago

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

Python

10.21105/joss.06270

published Published about 2 years ago

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

Python

10.21105/joss.05472

published Published over 2 years ago

GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems

Python C++ C

10.21105/joss.05476

Displaying papers 11 - 20 of 54 in total

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