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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2002


M. H. Alexander, G. Capecchi and H.-J. Werner
Theoretical Study of the Validity of the Born-Oppenheimer Approximation in the Cl + H2 reaction
externer Link Science 296, 715 (2002)

L. Magnko, M. Schweizer, G. Rauhut, M. Schütz, H. Stoll and H.-J. Werner
A Comparison of the metallophilic attraction in (X-M-PH3)2 (M=Cu, Ag, Au; X=H, Cl)
externer Link Phys. Chem. Chem. Phys. 4, 1006 (2002)

M. Guichemerre, G. Chambaud and H. Stoll
Electronic structure and spectroscopy of monohalides of metals of Group I-B
externer Link Chem. Phys. 280, 71 (2002)

D. Figgen, B. Metz, H. Stoll and G. Rauhut
Transferable scaling factors for vibrational force fields of halogenated molecules based on energy-consistent pseudopotentials
externer Link J. Phys. Chem. A 106, 6810 (2002)

G. Hübner, G. Rauhut, H. Stoll and E. Roduner
FTIR measurements and quantum chemical calculations of ethylene adsorbed on CuNaY
externer Link Phys. Chem. Chem. Phys. 4, 3112 (2002)

H. Stoll, B. Metz and M. Dolg
Relativistic energy-consistent pseudopotentials - Recent developments
externer Link J. Comput. Chem. 23, 767 (2002)

R. Pollet, A. Savin, T. Leininger and H. Stoll
Combining multideterminantal wavefunctions with density functionals to handle near-degeneracy in atoms and molecules
externer Link J. Chem. Phys. 116, 1250 (2002)

E. A. Gastilovich, S. A. Serov, N.V. Korol'kova, V. G. Klimenko and G. Rauhut
Vibronic spin-orbit coupling in 1,3,6,8-tetrachlorodibenzo-p-dioxin
externer Link Optics and Spectroscopy 92, 524 (2002)

G. Rauhut
Your Web Browser as a Computational Chemistry Frontend (Recension)
externer Link Angew. Chem. Int. Ed. 41, 2205 (2002)

R.F. Winter and G. Rauhut
Computational Studies on 3-Aza-Cope Rearrangements: Protonation-Induced Switch of Mechanism in the Reaction of Vinylpropargylamine
externer Link Chem. Eur. J. 8, 641 (2002)

M. Schütz
A new, fast, semi-direct implementation of Linear Scaling Local Coupled Cluster Theory
externer Link Phys. Chem. Chem. Phys. 4, 3941 (2002)

J. Stålring, M. Schütz, R. Lindh, G. Karlström and P.-O. Widmark
The ammonia dimer interaction energy: Convergence to the basis set limit at the correlated level
externer Link Mol. Phys. 100, 3389 (2002)

M. Schütz
Low-order scaling local electron correlation methods. V. Connected Triples beyond (T): Linear scaling local CCSDT-1b
externer Link J. Chem. Phys. 116, 8772 (2002)

L. von Szentpaly
Hard Bends Soft: Bond Angle and Bending Force Constant Predictions for Dihalides, Dihydrides, and Dilithides of Groups 2 and 12
externer Link J. Chem. Phys. A 106, 11945 (2002)