Kontaktinformationen
Zentrum für Informations- und Medientechnik / Kundenservice / PC-Service für die Verwaltung
Anschrift
Essen
Raum
T02 S00 K23
Telefon
Telefax
E-Mail
Funktionen
-
Koordinator/in, PC-Service für die Verwaltung
-
DV-Betreuung, Kundenservice (KS)
Aktuelle Veranstaltungen
Keine aktuellen Veranstaltungen.
Vergangene Veranstaltungen (max. 10)
-
2022 SS
-
2016 WS
-
2016 SS
-
2013 WS
-
2013 SS
Die folgenden Publikationen sind in der Online-Universitätsbibliographie der Universität Duisburg-Essen verzeichnet. Weitere Informationen finden Sie gegebenenfalls auch auf den persönlichen Webseiten der Person.
-
How accurate is the density functional theory combined with symmetry-adapted perturbation theory approach for CH-π and π-π interactions? : A comparison to supermolecular calculations for the acetylene-benzene dimerIn: Physical Chemistry, Chemical Physics (PCCP) Jg. 9 (2007) Nr. 14, S. 1680 - 1687Online Volltext: dx.doi.org/
-
Hydrogen peroxide decomposition by a non-heme iron(III) catalase mimic: a DFT studyIn: Chemistry - A European Journal Jg. 13 (2007) Nr. 15, S. 4230 - 4245Online Volltext: dx.doi.org/
-
A new potential energy surface for the water dimer obtained from separate fits of ab initio electrostatic, induction, dispersion and exchange energy contributionsIn: Molecular Physics (MPH) Jg. 104 (2006) Nr. 13-14, S. 2101 - 2138Online Volltext: dx.doi.org/
-
Ein Cyanokomplex mit Kupfer in vier unterschiedlichen KoordinationsumgebungenIn: Zeitschrift für Anorganische und Allgemeine Chemie (ZAAC) Jg. 632 (2006) Nr. 12-13, S. 2142
-
Synthesis, Structure, and Reactivity of a Stabilized Calcium Carbene : R2CCaIn: Journal of the American Chemical Society: JACS Jg. 128 (2006) Nr. 45, S. 14676 - 14684Online Volltext: dx.doi.org/
-
OPEP : A tool for the optimal partitioning of electric propertiesIn: Journal of Computational Chemistry Jg. 24 (2003) Nr. 8, S. 997 - 1008Online Volltext: dx.doi.org/
-
The helium dimer potential from a combined density functional theory and symmetry : adapted perturbation theory approach using an exact exchange-correlation potentialIn: Physical Chemistry, Chemical Physics (PCCP) Jg. 5 (2003) Nr. 22, S. 5010 - 5014Online Volltext: dx.doi.org/
-
First-order intermolecular interaction energies from Kohn-Sham orbitalsIn: Chemical Physics Letters Jg. 357 (2002) Nr. 5,6, S. 464 - 470Online Volltext: dx.doi.org/
-
Intermolecular dispersion energies from time-dependent density functional theoryIn: Chemical Physics Letters Jg. 367 (2002) Nr. 5-6, S. 778 - 784Online Volltext: dx.doi.org/
-
Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theoryIn: Chemical Physics Letters Jg. 362 (2002) Nr. 3-4, S. 319 - 325Online Volltext: dx.doi.org/
-
A quantitative measure of bond polarity from the electron localization function and the theory of atoms in moleculesIn: Theoretical Chemistry Accounts Jg. 106 (2001) Nr. 3, S. 223 - 232Online Volltext: dx.doi.org/
-
Convergence of multipole expanded intermolecular interaction energies for Gaussian-type-function and Slater-type-function basis setsIn: Theoretical Chemistry Accounts Jg. 104 (2000) Nr. 6, S. 499 - 506Online Volltext: dx.doi.org/
-
First-order intermolecular interaction energies from coupled-cluster Brueckner orbitalsIn: The Journal of Chemical Physics (JCP) Jg. 112 (2000) Nr. 16, S. 6949 - 6952Online Volltext: dx.doi.org/ (Open Access)
-
Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory : the role of bond functions and convergence of basis subsetsIn: Theoretical Chemistry Accounts Jg. 104 (2000) Nr. 5, S. 370 - 384Online Volltext: dx.doi.org/
-
Molecular dynamics simulation of liquid CCl4 with a new polarizable potential modelIn: Molecular Physics (MPH) Jg. 96 (1999) Nr. 7, S. 1003 - 1012Online Volltext: dx.doi.org/
-
Unsupported Ti-Co and Zr-Co Bonds in Heterobimetallic Complexes : A Theoretical Description of Metal-Metal Bond PolarityIn: Journal of the American Chemical Society: JACS Jg. 120 (1998) Nr. 29, S. 7239 - 7251Online Volltext: dx.doi.org/
-
Effect of Polarizability on the Potential of Mean Force of Two Cations : The Guanidinium−Guanidinium Ion Pair in WaterIn: Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical Chemistry Jg. 101 (1997) Nr. 50, S. 10910 - 10917Online Volltext: dx.doi.org/
-
Intermolecular interaction energies by topologically partitioned electric properties : 1. Electrostatic and induction energies in one-center and multicenter multipole expansionsIn: Molecular Physics (MPH) Jg. 88 (1996) Nr. 1, S. 69 - 92Online Volltext: dx.doi.org/
-
Mixed quantum-classical calculations on the water molecule in liquid phase : influence of a polarizable environment on electronic propertiesIn: International Journal of Quantum Chemistry Jg. 58 (1996) Nr. 3, S. 251 - 265Online Volltext: dx.doi.org/
-
The rovibrational spectrum of the ArCO complex calculated from a semiempirically extrapolated coupled pair functional potential energy surface.In: The Journal of Chemical Physics (JCP) Jg. 105 (1996) Nr. 1, S. 89 - 103Online Volltext: dx.doi.org/
-
Coupled-pair functional calculations on the Ar-CO and Ar2 van der Waals complexesIn: Chemical Physics Letters Jg. 223 (1994) Nr. 4, S. 377 - 382Online Volltext: dx.doi.org/
-
Distributed polarizabilities using the topological theory of atoms in moleculesIn: Chemical Physics Letters Jg. 219 (1994) Nr. 3-4, S. 267 - 273Online Volltext: dx.doi.org/
-
OSIPE : a tool for scientific programming in FORTRANIn: Computer Physics Communications Jg. 81 (1994) Nr. 3, S. 293 - 317Online Volltext: dx.doi.org/
-
Ab initio determination of electronic energy splitting and transition rates for imidogen in argon matrixesIn: The Journal of Physical Chemistry Jg. 97 (1993) Nr. 39, S. 10011 - 10020Online Volltext: dx.doi.org/
-
Ionization potential and electron affinity of the gold atom and the gold hydride (AuH) molecule by all-electron, relativistic, configuration-interaction and propagator techniquesIn: The Journal of Chemical Physics (JCP) Jg. 98 (1993) Nr. 5, S. 3945 - 3951Online Volltext: dx.doi.org/
-
Rotational-electronic splitting of matrix-isolated imidogen(NH/ND) a 1.DELTA. in argon cages of Oh and D3h symmetry : spectroscopic analysis and theoretical interpretationIn: The Journal of Physical Chemistry Jg. 97 (1993) Nr. 39, S. 10002 - 10010Online Volltext: dx.doi.org/
-
Theoretical investigation of the rovibrational fine-structure spectrum of argon-imidogen in its electronic ground stateIn: Chemical Physics Letters Jg. 214 (1993) Nr. 1, S. 103 - 108Online Volltext: dx.doi.org/
-
Ab initio interaction potentials between an Ar atom and the NH radical in the states X 3Σ−, a 1Δ and b 1Σ+In: Chemical Physics Letters Jg. 192 (1992) Nr. 1, S. 21 - 28Online Volltext: dx.doi.org/
-
Comment on : Relativistic linear combination of Gaussian‐type orbitals density functional method based on a two‐component formalism with external field projectorsIn: The Journal of Chemical Physics (JCP) Jg. 96 (1992) Nr. 8, S. 6320 - 6321Online Volltext: dx.doi.org/
-
The two‐electron terms of the no‐pair HamiltonianIn: The Journal of Chemical Physics (JCP) Jg. 96 (1992) Nr. 2, S. 1227 - 1231Online Volltext: dx.doi.org/
-
Relativistic all-electron configuration interaction calculations on the gold atomIn: Chemical Physics Letters Jg. 160 (1989) Nr. 5-6, S. 507 - 513Online Volltext: dx.doi.org/
-
Solvent : A computer program for generalized self-consistent reaction field calculationsIn: Computational Chemistry: FECS Conference, Nancy, France, May 1994 / First European Conference on Computational Chemistry (ECCC 1) ; 23-27 May 1994, Nancy, France / Bernardi, Fernando; Rivail, Jean-Louis (Hrsg.) 1995, S. 44 - 51Online Volltext: dx.doi.org/