Prof. Neese and colleagues succeed in calculating complex molecules

Publication in 'Angewandte Chemie'

Prof. Neese, Director of the Department of 'Molecular Theory and Spectroscopy' at the MPI CEC and scientists from the Mulliken Center for Theoretical Chemistry at the University of Bonn succeeded for the first time in theoretically calculating high-resolution NMR spectra for complicated molecules. They report on this new quantum chemical method in the leading international journal "Angewandte Chemie".

A detailed description of the method can be found in the publication or in the press release of the University of Bonn.

Publikation: Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled Nuclear Magnetic Resonance Spectra, Angew. Chem. Int. Ed. 56 (46), 2017, 14763-14769. DOI: 10.1002/anie.201708266