Bernd A. Heß

University of Bonn — Germany

Physics and Astronomy · Physical Sciences

45h-index13.4kcitations116works0.02yr avg
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Research Topics

Advanced Chemical Physics Studies(77), Atomic and Molecular Physics(35), Spectroscopy and Quantum Chemical Studies(20), Molecular Junctions and Nanostructures(11), Magnetism in coordination complexes(9)

Publications116 total

Alternative Synthesis, Density Functional Calculations and Proton Reactivity Study of a Trinuclear [NiFe] Hydrogenase Model Compound
European Journal of Inorganic Chemistry·2007· 10 cited
Diastereoselective Synthesis of Arene Ruthenium(II) Complexes Containing Chiral Phosphetane-Based Tethers<sup>,</sup><sup>1</sup>
Organometallics·2006· 29 cited
Ionic Liquids from A1C13
2006
Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes
Theoretical Chemistry Accounts·2005· 6 cited
Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO–DFT
Journal of Computational Chemistry·2005· 3 cited
Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations
The Journal of Chemical Physics·2005· 107 cited
Analytical gradients for LEDO-DFT
Molecular Physics·2005· 3 cited
Comparative analysis of local spin definitions
The Journal of Chemical Physics·2004· 95 cited
Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings
The Journal of Chemical Physics·2004· 147 cited
Car–Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann‐Type Nitrogenase Model Complexes
Chemistry - A European Journal·2004· 30 citedOpen Access
A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear Ru<sup>II</sup> and Fe<sup>II</sup> Complexes
Chemistry - A European Journal·2004· 48 cited
Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory
The Journal of Chemical Physics·2004· 81 cited
Correlated <i>ab initio</i> calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas–Kroll transformation
The Journal of Chemical Physics·2004· 66 cited
Synthesis, Structure, and Dynamics of Six‐Membered Metallacoronands and Metallodendrimers of Iron and Indium
Chemistry - A European Journal·2004· 86 cited
Cover Picture: Synthesis, Structure, and Dynamics of Six‐Membered Metallacoronands and Metallodendrimers of Iron and Indium (Chem. Eur. J. 8/2004)
Chemistry - A European Journal·2004· 1 cited
Properties of WAu<sub>12</sub>.
ChemInform·2004
The structure of the second-order reduced density matrix in density matrix functional theory and its construction from formal criteria
The Journal of Chemical Physics·2004· 36 cited
QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLMANN-TYPE METAL–SULFUR MODEL COMPLEXES
Advances in inorganic chemistry·2004· 16 cited
TRANSGRESSING THEORY BOUNDARIES: THE GENERALIZED DOUGLAS–KROLL TRANSFORMATION
Recent advances in computational·2004· 28 cited
Properties of WAu<sub>12</sub>
Physical Chemistry Chemical Physics·2003· 101 cited
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Frequent Co-authors

Markus Reiher(12), Robert J. Buenker(7), Christel M. Marian(5), Georg Jansen(5), Sigrid D. Peyerimhoff(5), Uzi Kaldor(5), Peter Schwerdtfeger(5), Johannes Neugebauer(4), Christof Hättig(4), Dieter Sellmann(4), Oliver Salomon(3), Alexander Wolf(3), Frank W. Heinemann(3), Reinhard Samzow(2), János G. Ángyán(2), Ephraim Eliav(2), Praphull Chandra(2), Michael Dolg(2), Markus Pernpointner(2), Ulf Wahlgren(1)