<link internal-link internal link in current>Prof. Neese, Director of the Department of '<link internal-link internal link in current>Molecular Theory and Spectroscopy' at the MPI CEC and scientists from the <link https: www.chemie.uni-bonn.de pctc mulliken-center external-link-new-window internal link in current>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 <link http: onlinelibrary.wiley.com journal external-link-new-window internal link in current>Angewandte Chemie.
A detailed description of the method can be found in the <link http: onlinelibrary.wiley.com doi anie.201708266 abstract external-link-new-window internal link in current>publication or in the <link https: www.uni-bonn.de neues chemiker-berechnen-nmr-spektren-fuer-komplizierte-molekuele external-link-new-window internal link in current>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. <link http: onlinelibrary.wiley.com doi anie.201708266 abstract external-link-new-window internal link in current>DOI: 10.1002/anie.201708266