Bernd A. Hess

发表

The generalized Douglas–Kroll transformation

Markus Reiher, M. Reiher, Alexander Wolf, 2002 .

Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory

Johannes Neugebauer, J. Neugebauer, Bernd A. Hess, 2003 .

QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLMANN-TYPE METAL–SULFUR MODEL COMPLEXES

M. Reiher, Bernd A. Hess, 2004 .

Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes

M. Reiher, G. Moritz, Bernd A. Hess, 2005 .

Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the higher-order generalized Douglas-Kroll transformation.

M. Reiher, B. Hess, Bernd A. Hess, 2004, The Journal of chemical physics.

A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes.

Barbara Kirchner, Markus Reiher, Jürg Hutter, 2004, Chemistry.

Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors

M. Reiher, J. Neugebauer, Bernd A. Hess, 2003 .

Comparative analysis of local spin definitions.

M. Reiher, Bernd A. Hess, C. Herrmann, 2005, The Journal of chemical physics.

Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene

Markus Reiher, Johannes Neugebauer, Carsten Kind, 2002, J. Comput. Chem..

Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory.

J. Neugebauer, Bernd A. Hess, 2004, The Journal of chemical physics.

A quantum chemical study on the stability of [3n]-allenophanes (n=2–4)

M. Reiher, J. Röder, Bernd A. Hess, 2000 .

Properties of WAu12

P. Pyykkö, M. Reiher, D. Sundholm, 2004 .

Two-component methods and the generalised Douglas–Kroll transformation

M. Reiher, B. Hess, Bernd A. Hess, 2002 .

Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings.

Markus Reiher, M. Reiher, G. Moritz, 2005, The Journal of chemical physics.

Assertion and validation of the performance of the B3LYP* functional for the first transition metal row and the G2 test set

M. Reiher, O. Salomon, B. Hess, 2002 .

Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations.

F. Neese, M. Reiher, B. Hess, 2005, The Journal of chemical physics.

TRANSGRESSING THEORY BOUNDARIES: THE GENERALIZED DOUGLAS–KROLL TRANSFORMATION

M. Reiher, B. Hess, Bernd A. Hess, 2004 .

Relativistic effects in heavy-element chemistry and physics

B. Hess, Bernd A. Hess, 2003 .

Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods

M. Reiher, J. Neugebauer, Bernd A. Hess, 2002 .

Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations.

Hess, Bernd A. Hess, 1985, Physical review. A, General physics.

Revision of the Douglas-Kroll transformation.

Bernd A. Hess, Hess, Jansen, 1989, Physical review. A, General physics.

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators.

Hess, Bernd A. Hess, 1986, Physical review. A, General physics.

Relativistic Electronic-Structure Calculations for Atoms and Molecules

M. Reiher, B. Hess, Bernd A. Hess, 2000 .

Relativistic electronic-structure calculations for molecules

M. Reiher, B. Hess, Bernd A. Hess, 2000 .