Bild von Institut mit Unilogo
home uni uni suche suche sitemap sitemap kontakt kontakt
unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2003

englishicon
 

C. Ko, B. Levine, A. Toniolo, L. Manohar, S. Olsen, H.-J. Werner, and T. J. Martinez
Ab initio excited-state dynamics of the photoactive yellow protein chromophore}
externer Link J. Am. Chem. Soc. 125, 12710 (2003)

P. Celani and H.-J. Werner
Analytical energy gradients for internally contracted second-order multi-reference perturbation theory (CASPT2)
externer Link J. Chem. Phys. 119, 5044 (2003)

P. Celani and H.-J. Werner
Analytical Energy Gradients for Internally Contracted Second-Order Multi-reference Perturbation Theory (CASPT2) in High Accuracy Potentials for Quantum Dynamics, edited by A. Miani, J. Tennyson, and T. van Mourik, CCP6, Daresbury, UK (2003).

N. Balucani, D. Skouteris, L. Cartechini, G. Capozza, E. Segoloni, P. Casavecchia, M. H. Alexander, G. Capecchi and H.-J. Werner
Differential cross sections from quantum calculations on coupled ab initio potential energy surfaces and scattering experiments for the reaction Cl (2P) + H2
externer Link Phys. Rev. Lett. 91, 013201 (2003)

H.-J. Werner, F. R. Manby and P. J. Knowles
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
externer Link J. Chem. Phys. 118, 8149 (2003)

G. Rauhut and H.-J. Werner
The vibrational spectra of furoxan and dichlorofuroxan: a comparative theoretical study using density functional theory and local electron Correlation Methods
externer Link Phys. Chem. Chem. Phys. 5, 2001 (2003)

M. Diehr, G. Chambaud and H.-J. Werner
Theoretical study of the dissociation and isomerization of NCS
Z. Phys. Chem. 217, 255 (2003)

T. Korona and H.-J. Werner
Local treatment of electron excitations in the EOM-CCSD method
externer Link J. Chem. Phys. 118, 3006 (2003)

R. Pollet, F. Collona, T. Leininger, H. Stoll, H.-J. Werner and A. Savin
Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory
externer Link Int. J. Quantum Chem. 91, 84 (2003)

B. Paulus, K. Rościszewski, H. Stoll and U. Birkenheuer
Ab-Initio Incremental Correlation Treatment with Non-Orthogonal Localized Orbitals
Phys. Chem. Chem. Phys. 5, 5523 (2003)

K.A. Peterson, D. Figgen, E. Goll, H. Stoll and M. Dolg
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
externer Link J. Chem. Phys. 119, 11113 (2003)

B. Paulus, K. Rościszewski, P. Fulde and H. Stoll
Ab initio calculation of the metal-insulator transition in lithium rings
externer Link Phys. Rev. B 68, 235115 (2003)

S. Záliš, M. Sieger, S. Greulich, H. Stoll and W. Kaim
Replacement of 2,2'-Bipyridine by 1,4-Diazabutadiene Acceptor Ligands: Why the Bathochromic Shift for [(NʌN)IrCl(C5Me5)]+ Complexes but the Hypsochromic Shift for [(NʌN)Ir(C5Me5)] ?
externer Link Inorg. Chem. 42, 5185 (2003)

E. Czuchaj, M. Krośnicki and H. Stoll
Valence Ab-Initio Calculation of the Potential Energy Curves for Ca - Rare Gas van der Waals Molecules
externer Link Chem. Phys. 292, 101 (2003)

H. Stoll
On the Coupling of Multi-Configuration Self-Consistent-Field and Density-Functional Information
externer Link Chem. Phys. Lett. 376, 141 (2003)

E. Czuchaj, M. Krośnicki and H. Stoll
Valence Ab-Initio Calculation of the Potential Energy Curves for the Ca2 Dimer
externer Link Theor. Chem. Acc. 110, 28 (2003)

G. Hübner, G. Rauhut, H. Stoll and E. Roduner
Ethyne Adsorbed on CuNaY Zeolite: FTIR Spectra and Quantum Chemical Calculations
externer Link J. Phys. Chem. B 107, 8568 (2003)

E. Czuchaj, M. Krośnicki and H. Stoll
Valence Ab-Initio Calculation of the Potential Energy Curves for the Sr2 Dimer
externer Link Chem. Phys. Lett. 371, 401 (2003)

D. Figgen, W. Müller, M. Schweizer, H. Stoll and K.A. Peterson
Comment on "Atomization Energies and Enthalpies of Formation of the SnBin (n=1-3) Gaseous Molecules by Knudsen Cell Mass Spectrometry" [J. Chem. Phys. 116 6957 (2002)]
externer Link J. Chem. Phys. 118, 4766 (2003)

S. Schmatz, C. Ebker, T. Labahn, H. Stoll and U. Klingebiel
Structure and Rearrangement Reactions of Bis(organosilyl)organostannylhydroxylamines: A Joint Theoretical/Experimental Study
externer Link Organometallics 22, 490 (2003)

X. Cao, M. Dolg and H. Stoll
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
externer Link J. Chem. Phys. 118, 487 (2003)

S. Schweiger and G. Rauhut
Plateau-reactions: double proton transfer processes with structureless transition states
externer Link J. Phys. Chem. A 107, 9668 (2003)

H.-J. Himmel, S. Konrad, W. Friedrichsen and G. Rauhut
First identification of an aliphatic cis-α,β-dinitroso compound: a combined experimental and quantum chemical study
externer Link J. Phys. Chem. A 107, 6731 (2003)

S. O. Nilsson Lill, G. Rauhut and E. Anders
Chemical Reactivity Controlled by Negative Hyperconjugation: A Theoretical Study
externer Link Chem. Eur. J. 9, 3143 (2003)

G. Rauhut
Modulation of reaction barriers by generating reactive intermediates: double proton transfer reactions
externer Link Phys. Chem. Chem. Phys. 5, 791 (2003)

M. Schütz and F. R. Manby
Linear Scaling Local Coupled Cluster Theory with Density Fitting. I : 4-External Integrals
externer Link Phys. Chem. Chem. Phys. 5, 3349 (2003)

M. Schütz
Trendberichte Theoretische Chemie 2002: Lokale Korrelationsmethoden
externer Link Nachrichten aus der Chemie 51, 328 (2003)