JOSS Papers: chemistry

Published Papers

published Published 11 months ago

easyCHEM: A Python package for calculating chemical equilibrium abundances in exoplanet atmospheres

Python Fortran Meson Jupyter Notebook

10.21105/joss.07712

published Published 11 months ago

asyncmd: A python library to orchestrate complex molecular dynamics simulation campaigns on high performance computing systems

Python

10.21105/joss.08321

published Published 11 months ago

ChemInformant: A Robust and Workflow-Centric Python Client for High-Throughput PubChem Access

Python

10.21105/joss.08341

published Published about 1 year ago

NanoVer Server: A Python Package for Serving Real-Time Multi-User Interactive Molecular Dynamics in Virtual Reality

C# Python Jupyter Notebook

10.21105/joss.08118

published Published over 1 year ago

MACE: a Machine-learning Approach to Chemistry Emulation

Jupyter Notebook Python

10.21105/joss.07148

published Published over 1 year ago

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

Fortran Meson Python

10.21105/joss.07169

published Published over 1 year ago

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

Python Jupyter Notebook

10.21105/joss.07205

published Published over 1 year ago

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

Python C++ C

10.21105/joss.07004

published Published almost 2 years 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 about 2 years ago

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

Python

10.21105/joss.06170

Displaying papers 11 - 20 of 60 in total

← Previous Next →

Table of Contents
Public user content licensed CC BY 4.0 unless otherwise specified.
ISSN 2475-9066