The DFT route to NMR chemical shifts.

Michael Bühl Martin Kaupp Olga L. Malkina Vladimir G. Malkin

Published in: J. Comput. Chem. (1999)

Keyphrases

chemical compounds
nmr spectra
nuclear magnetic resonance
discrete fourier transform
frequency domain
route planning
drug discovery
neural network
fourier transform
protein structure
molecular level
route descriptions
real time
genetic algorithm
feature extraction
chemical reaction