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Willem Klopper
Principal Investigator
Willem M Klopper
Institut für Physikalische Chemie

Fritz-Haber-Weg 2

76131 Karlsruhe

Phone +49 721 608-47263

Email klopperQah4∂kit edu

Florian Weigend
Principal Investigator
Florian Weigend
Institut für Nanotechnologie

 Hermann-von-Helmholtz-Platz 1

76344 Eggenstein-Leopoldshafen

Phone +49 721 608-47365

Email florian weigendWun8∂kit edu

SFB 1176
SFB 1176 Logo

Molekulare Strukturierung weicher Materie

Project-specific staff
Name Phone E-Mail
+49 721 608-47263 klopperLxg8∂kit edu
+49 721 608-47244 fabian mackFae4∂kit edu
+49 721 608-43308 kevin reiterAnr3∂kit edu
+49 721 608-47365 florian weigendPnd3∂kit edu

Project Q5 • Ab Initio Computation of NMR Parameters for the Study of Selected Polymer Structural Fragments

The aim of the project is the quantum chemical computation of NMR parameters for the interpretation of experimental data in the area of structure determination of metallopolymers, two- and threedimensional polymers and polymer foldings, metal-organic and covalent organic frameworks, and lanthanoid compounds. The computational approach shall be extended to deal with solvent effects and to account for relativistic effects by means of effective core potentials. Moreover, the approach shall be developed further towards the computation of NMR parameters of paramagnetic, that is, open-shell systems.


Publications 2018
Title Source Author

Angew. Chem. Int. Ed. 2018, 57, 15359-15363.

Wilson, R. J.; Hastreiter, F.; Reiter, K.; Büschelberger, P.; Wolf, R.; Gschwind, R. M.; Weigend, F.; Dehnen, S.

Chem. Commun. 2018, 54, 1421-1424. 

 Mitzinger, S.; Bandemehr, J.; Reiter, K.; McIndoe, J.; Xie, X.; Weigend, F.; Corrigan, J.F.; Dehnen, S.

Angew. Chem. Int. Ed. 2018, 57, 8770-8774.

Donsbach, C.; Reiter, K.; Sundholm, D.; Weigend, F.; Dehnen S.

J. Chem. Theory Comput. 2018, 14, 191-197. 

Reiter, K; Mack, F.; Weigend, F. 

Publications 2017
Title Author Source

Lemp, O.; Balmer, M.; Reiter, K.; Weigend, F.; v. Hänisch, C. 

Chem. Commun. 2017, 53, 7620-7623. 

Limacher, P. A.; Klopper, W. 

ChemPhysChem 2017, 18, 3352 - 3359. 

Reiter, K.; Kühn, M.; Weigend, F.;

J. Chem. Phys., 2017, 146, 054102.

Publications 2016