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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 1998


F. Eckert and H.-J. Werner
Reaction path following by quadratic steepest decent
Theor. Chem. Acc. 100, 21 (1998)

Bernd Hartke, Martin Schütz and Hans-Joachim Werner
Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2
Chem. Phys. 239, 561 (1998)

W. Humphrey, H. Lui, I. Logunov, H.-J. Werner and K. Schulten
Three electronic state model of the primary phototransformation of Bacteriorhodopsin
Biophys. J. 75, 1689 (1998)

J. F. Castillo, B. Hartke, H.-J. Werner, F. J. Aoiz, L. Bañares, B. Martínez-Haya
Quantum mechanical and quasi--classical simulations of molecular beam experiments for the F+H2→ HF+H reaction on two ab initio potential energy surfaces
J. Chem. Phys. 109, 7224 (1998).

M. H. Alexander, H.-J. Werner and D. E. Manolopulos
Spin-orbit effects in the reaction of F(2P) with H2
J. Chem. Phys. 109, 5710 (1998)

A. A. Bagatur'yants, A. A. Safonov, H. Stoll and H.-J. Werner
Ab initio releativisitic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n=1,2
J. Chem. Phys., 109, 3096 (1998)

G. Hetzer, P. Pulay and H.-J. Werner
Multipole approximation of distant pair energies in local MP2 calculations
Chem. Phys. Lett. 290, 143 (1998)

M. Schütz, G. Rauhut and H.-J. Werner
Local treatment of electron Correlation in molecular clusters: Structures and stabilities of (H2O)n, n=2-4
J. Phys. Chem. A 102, 5997 (1998)

A. El Azhary, G. Rauhut, P. Pulay and H.-J. Werner
Analytical energy gradients for local second-order Møller-Plesset perturbation theory
J. Chem. Phys. 108, 5185 (1998)

G. Rauhut, P. Pulay and H.-J. Werner
An integral transformation with low-order scaling for large local second-order Møller-Plesset calculations
J. Comp. Chem. 19, 1241 (1998)

A. Shukla, M. Dolg and H. Stoll
A Wannier-function-based ab-initio Hartree-Fock study of polyethylene
Chem. Phys. Lett. 294, 126 (1998)

E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuß
Calculation of ground- and excited-state potential energy curves for the Ba-rare gas complexes in a pseudopotential approach
Theor. Chem. Acc. 100, 117 (1998)

A. Shukla, M. Dolg and H. Stoll
A Wannier-function-based ab-initio Hartree-Fock approach extended to polymers: Applications to the LiH chain and trans-polyacetylene
Phys. Rev. B 58, 4325 (1998)

K. Doll, P. Pyykkö and H. Stoll
Closed-shell interaction in silver and gold chlorides
J. Chem. Phys. 109, 2339 (1998)

K. Rościszewski, K. Doll, B. Paulus, P. Fulde and H. Stoll
Ground-state properties of rutile: electron-correlation effects
Phys. Rev. B 57, 14667 (1998)

A. Shukla, M. Dolg, P. Fulde and H. Stoll
Towards a quantum-chemical description of crystalline insulators: a Wannier-function-based Hartree-Fock study of Li2O and Na2O
J. Chem. Phys. 108, 8521 (1998)

M. Yu, M. Dolg, P. Fulde and H. Stoll
Charge fluctuations and correlation strength in chemical bonds: First-row homonuclear diatomic molecules
Int. J. Quantum Chem. 67, 157 (1998)

M. Albrecht, A. Shukla, M. Dolg, P. Fulde and H. Stoll
A Hartree-Fock ab-initio band-structure calculation employing Wannier-type orbitals
Chem. Phys. Lett. 285, 174 (1998)

K. Doll and H. Stoll
Ground-state properties of heavy alkali halides
Phys. Rev. B 57, 4327 (1998)

S. Kalvoda, M. Dolg, H.-J. Flad, P. Fulde and H. Stoll
Ab-initio approach to cohesive properties of GdN
Phys. Rev. B 57, 2127 (1998)

W. Kaim, A. Klein, S. Hasenzahl, H. Stoll, S. Záliš and J. Fiedler
Reactions of new organoplatinum(II) and -(IV) complexes of the 1,4-Diaza-1,3-butadienes with light and electrons. Emission vs photochemistry and the electronic Structures of ground, reduced, oxidized and low-lying charge-transfer excited states
Organometallics 17, 237 (1998)

A. Shukla, M. Dolg, P. Fulde and H. Stoll
Obtaining Wannier functions of a crystalline insulator within a Hartree-Fock approach: Applications to LiF and LiCl
Phys. Rev. B 57, 1471 (1998)

F. Eckert and G. Rauhut
A Computational Study on the Reaction Mechanism of the Boulton-Katritzky Rearrangement
J. Am. Chem. Soc. 120, 13478 (1998)

R. Polly, D. Gruber, L. Windholz, M. M. Gleichmann and B. A. Hess
Relativistic all-electron ab initio calculations of CsHg potential energy curves including spin-orbit effects
J. Chem. Phys. 109, 9463 (1998)