JOSS Papers: Chemistry

Published Papers

published Published 15 days 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 5 months ago

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

Python

10.21105/joss.06170

published Published 5 months ago

ThermoParser: Streamlined Analysis of Thermoelectric Properties

Python

10.21105/joss.06340

published Published 6 months ago

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

Python Ruby Jupyter Notebook

10.21105/joss.06433

published Published 7 months ago

pyEQL: A Python interface for water chemistry

Python

10.21105/joss.06295

published Published 8 months ago

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

Python

10.21105/joss.06270

published Published 11 months ago

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

Python

10.21105/joss.05472

published Published about 1 year ago

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

Python C++ C

10.21105/joss.05476

published Published over 1 year ago

HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python

Python Fortran

10.21105/joss.04149

published Published over 1 year ago

SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations

Python

10.21105/joss.05183

Displaying papers 1 - 10 of 42 in total

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