JOSS Papers: physical chemistry

Published Papers

published Published 2 months ago

MOPAC: An open-source semiempirical molecular orbital program

C Fortran

@godotalgorithm

10.21105/joss.08025

published Published 6 months ago

BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques

C Fortran Python

10.21105/joss.08346

published Published almost 2 years ago

ThermoParser: Streamlined Analysis of Thermoelectric Properties

Python

10.21105/joss.06340

published Published about 2 years ago

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

Python Ruby Jupyter Notebook

10.21105/joss.06433

published Published about 3 years ago

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

Python Fortran

10.21105/joss.04149

published Published over 3 years ago

py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations

Python

10.21105/joss.04962

published Published over 3 years ago

QuantNBody: a Python package for quantum chemistry and physics to build and manipulate many-body operators and wave functions.

Python Jupyter Notebook

10.21105/joss.04759

published Published over 4 years ago

NoisySignalIntegration.jl: A Julia package for uncertainty evaluation of numeric integrals

Julia

10.21105/joss.03526

published Published about 5 years ago

IFermi: A python library for Fermi surface generation and analysis

Python

10.21105/joss.03089

published Published about 5 years ago

polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories

Python

10.21105/joss.02824

Displaying papers 1 - 10 of 14 in total

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