Pinned Repositories
docs-tutorial-github
dynpy
Python-based code (mostly) for calculating NMR relaxation rates and other dynamic properties from molecular dynamics simulations
jautschbach.github.io
KK-GUI
Graphical user interface for Kramers-Kronig (KK) transformations
manipulatecube
mathematica-notebooks
useful Mathematica notebooks
mcd-molcas
Tools for calculating MCD spectra with OpenMolcas
nwchem
NWChem: Open Source High-Performance Computational Chemistry
nwchem-dplot-utility
script to help set up DPLOT tasks with nwchem, to make plotting of volume data a bit easier
pnmr-shift
Calculation of paramagnetic NMR chemical shift contributions for molecules
jautschbach's Repositories
jautschbach/mcd-molcas
Tools for calculating MCD spectra with OpenMolcas
jautschbach/dynpy
Python-based code (mostly) for calculating NMR relaxation rates and other dynamic properties from molecular dynamics simulations
jautschbach/KK-GUI
Graphical user interface for Kramers-Kronig (KK) transformations
jautschbach/mathematica-notebooks
useful Mathematica notebooks
jautschbach/pnmr-shift
Calculation of paramagnetic NMR chemical shift contributions for molecules
jautschbach/docs-tutorial-github
jautschbach/jautschbach.github.io
jautschbach/manipulatecube
jautschbach/nwchem
NWChem: Open Source High-Performance Computational Chemistry
jautschbach/nwchem-dplot-utility
script to help set up DPLOT tasks with nwchem, to make plotting of volume data a bit easier
jautschbach/spec-gen
Schript to generate broadened spectra from electronic structure calculation data
jautschbach/texcollab
A LaTeX/Git wrapper for the "Advisor-Student/s Merge-less" model
jautschbach/vibrav