joerivan

Pinned Repositories

BEP
Reaction-coordinate driven Kohn-Sham orbital characterisation for CO adsorption trajectories
Language:Python00
Diammperturb
diagrammatic perturbation theory for infinite square well with Dirac delta potential
Language:Mathematica01
xrdfit
Fitting of peaks from SXRD experiment for single and dual-phase Zr and Ti alloys.
Language:Jupyter Notebook7 7 5512
avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Language:C++438 26 472166
sumo
Heavyweight plotting tools for ab initio calculations
Language:Python192 14 17577

joerivan's Repositories

joerivan/BEP
Reaction-coordinate driven Kohn-Sham orbital characterisation for CO adsorption trajectories
Language:Python00
joerivan/Diammperturb
diagrammatic perturbation theory for infinite square well with Dirac delta potential
Language:Mathematica01