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Bernd Arthur Heß, Ph.D.

Affiliations:

Chemistry

Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Nordrhein-Westfalen, Germany

Area:

Theoretical Chemistry

Website:

http://www.thch.uni-bonn.de/tc/groups/hess/

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Mean distance: 11.2

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Parents

Sigrid Doris Peyerimhoff	grad student	1980	Universität Bonn
(Ab-initio-Berechnung der Feinstruktur von Molekülen)

Children

Georg Jansen	grad student	1988-1993	Universität Bonn
Peter Reinhardt	grad student	1990-1995	Universität Bonn
Christof Hättig	grad student	1992-1995	Universität Bonn
Arnim Grüneich	grad student	1993-1996	Universität Bonn
Markus Reiher	grad student	1999-2002	Universität Erlangen-Nürnberg

Collaborators

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Publications

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Lauderbach F, Prakash R, Götz AW, et al. (2007) Alternative synthesis, density functional calculations and proton reactivity study of a trinuclear [NiFe] hydrogenase model compound European Journal of Inorganic Chemistry. 3385-3393
Götz AW, Kollmar C, Hess BA. (2005) Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT. Journal of Computational Chemistry. 26: 1242-53
Neese F, Wolf A, Fleig T, et al. (2005) Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations. The Journal of Chemical Physics. 122: 204107
Herrmann C, Reiher M, Hess BA. (2005) Comparative analysis of local spin definitions. The Journal of Chemical Physics. 122: 34102
Moritz G, Hess BA, Reiher M. (2005) Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings. The Journal of Chemical Physics. 122: 024107
Kirchner B, Reiher M, Hille A, et al. (2005) Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 574-83
Götz AW, Kollmar C, Hess BA. (2005) Analytical gradients for LEDO-DFT Molecular Physics. 103: 175-182
Moritz G, Reiher M, Hess BA. (2005) Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes Theoretical Chemistry Accounts. 114: 76-83
Reiher M, Kirchner B, Hutter J, et al. (2004) A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4443-53
Sellmann D, Hille A, Heinemann FW, et al. (2004) Binding H2, N2, H-, and BH3 to transition-metal sulfur sites: synthesis and properties of [RuL(PR3)(N2Me2S2)] Complexes (L=eta2-H2, H-, BH3; R=Cy, iPr). Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4214-24

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