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1 . Academic Journal
QUANTUM CHEMICAL INVESTIGATIONS INTO THE PROBLEM OF BIOLOGICAL NITROGEN FIXATION: SELLMANN-TYPE METAL–SULFUR MODEL COMPLEXES
저자
by
REIHER, MARKUS
;
HESS, BERND A.
.
소스
In
Advances in Inorganic Chemistry
2004 56:55-100
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4 . Academic Journal
Chapter 11 Two-component methods and the generalised Douglas-Kroll transformation
저자
by
Wolf, Alexander
;
Reiher, Markus
;
Hess, Bernd A.
.
소스
In
Theoretical and Computational Chemistry
2002 11:622-663
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5 . Report
Scalar-relativistic effects in solids in the framework of a Douglas-Kroll transformed Dirac-Coulomb Hamiltonian
저자
by
Geipel, Norbert J. M.
;
Hess, Bernd A.
.
소스
Chem. Phys. Lett. 273 (1997) 62-70
Open Access (Arxiv)
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4 . Academic Journal
Comparative analysis of local spin definitions.
저자
by
Herrmann, Carmen
;
Reiher, Markus
;
Hess, Bernd A.
.
소스
Journal of Chemical Physics
. 1/15/2005, Vol. 122 Issue 3, p034102. 10p. 6 Charts.
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5 . Academic Journal
Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory.
저자
by
Neugebauer, Johannes
;
Hess, Bernd A.
.
소스
Journal of Chemical Physics
. 6/22/2004, Vol. 120 Issue 24, p11564-11577. 14p. 1 Diagram, 4 Charts, 7 Graphs.
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4 . Academic Journal
The structure of the second-order reduced density matrix in density matrix functional theory and its construction from formal criteria.
저자
by
Kollmar, Christian
;
Heß, Bernd A.
.
소스
Journal of Chemical Physics
. 2/15/2004, Vol. 120 Issue 7, p3158-3171. 14p. 4 Charts, 4 Graphs.
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4 . Academic Journal
Fundamental vibrational frequencies of small polyatomic molecules from density-functional calculations and vibrational perturbation theory.
저자
by
Neugebauer, Johannes
;
Hess, Bernd A.
.
소스
Journal of Chemical Physics
. 4/22/2003, Vol. 118 Issue 16, p7215. 11p. 15 Charts.
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4 . Academic Journal
Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods.
저자
by
Neugebauer, Johannes
;
Reiher, Markus
;
Hess, Bernd A.
.
소스
Journal of Chemical Physics
. 11/15/2002, Vol. 117 Issue 19, p8623. 11p. 1 Diagram, 14 Charts.
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5 . Academic Journal
The relativistic Fock-space coupled-cluster method for molecules: CdH and its ions.
저자
by
Eliav, Ephraim
;
Kaldor, Uzi
;
Hess, Bernd A.
.
소스
Journal of Chemical Physics
. 3/1/1998, Vol. 108 Issue 9, p3409. 7p. 6 Charts.
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5 . Academic Journal
Relativistic effects on electric properties of many-electron systems in spin-averaged Douglas–Kroll and Pauli approximations.
저자
by
Kellö, Vladimir
;
Sadlej, Andrzej J.
;
Hess, Bernd A.
.
소스
Journal of Chemical Physics
. 8/1/1996, Vol. 105 Issue 5, p1995. 9p.
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