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Jochen Autschbach's Projects

dynpy icon dynpy

Python-based code (mostly) for calculating NMR relaxation rates and other dynamic properties from molecular dynamics simulations

kk-gui icon kk-gui

Graphical user interface for Kramers-Kronig (KK) transformations

mcd-molcas icon mcd-molcas

Tools for calculating MCD spectra with OpenMolcas

nwchem icon nwchem

NWChem: Open Source High-Performance Computational Chemistry

nwchem-dplot-utility icon nwchem-dplot-utility

script to help set up DPLOT tasks with nwchem, to make plotting of volume data a bit easier

pnmr-shift icon pnmr-shift

Calculation of paramagnetic NMR chemical shift contributions for molecules

spec-gen icon spec-gen

Schript to generate broadened spectra from electronic structure calculation data

texcollab icon texcollab

A LaTeX/Git wrapper for the "Advisor-Student/s Merge-less" model

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