This repository summarizes all my results related to the calculation of chemical shifts. The repository includes test results, Jupyter notebooks, and other documents.
Whatever you always wanted to know about the 13C chemical shift but were too afraid to ask!
Hybrid- DFT (B3Lyp): from smiles to NMR chemical shift
some test results
Distance code - an alternative to some HOSE Code. A first view can be found here: DCODE
a first example can be found on Binder:
In this chapter, I have saved a series of small tools as Jupyter Notebooks that are helpful for my work.
- Molfile Viwer
- interactive sdf file browser
- sdf optimizer
St. Thomas, 2025