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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2008

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H.-J. Werner, M. Kallay, and J. Gauss
The barrier height of the F + H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations
externer Link J. Chem. Phys. 128, 034305 (2008)

R. A. Mata, H.-J. Werner, S. Thiel, and W. Thiel
Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase
externer Link J. Chem. Phys. 128, 025104 (2008)

F. Lique, M. H. Alexander, G. Li, H.-J. Werner, S. A. Nizkorodov, W. W. Harper, and D. J. Nesbitt
Evidence for excited spin-orbit state reaction dynamics in F + H2: Theory and experiment
externer Link J. Chem. Phys. 128, 084313 (2008)

K. A. Peterson, T. B. Adler, and H.-J. Werner
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar
externer Link J. Chem. Phys. 128, 084102 (2008)

R. A. Mata, H.-J. Werner, and M. Schütz
Correlation regions within a localized molecular orbital approach
externer Link J. Chem. Phys. 128, 144106 (2008)

J. Kaminsky, R. A. Mata, H.-J. Werner, and F. Jensen
The accuracy of local MP2 methods for conformational energies
externer Link Mol. Phys. 106, 1899 (2008)

G. Knizia, and H.-J. Werner
Explicitly correlated RMP2 for high-spin open-shell reference states
externer Link J. Chem. Phys. 128, 154103 (2008)

E. Goll, T. Leininger, F. R. Manby, A. Mitrushchenkov, H.-J. Werner, and H. Stoll
Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes
externer Link Phys. Chem. Chem. Phys. 10, 3353 (2008)

E. Goll, H.-J. Werner, and H. Stoll
Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes
externer Link Chem. Phys. 346, 257 (2008)

X. Wang, W. Dong, C. Xiao, L. Che, Z. Ren, D. Dai, X. Wang, P. Casavecchia, X. Yang, B. Jiang, D. Xie, Z. Sun, S.-Y. Lee, D. H. Zhang, H.-J. Werner, and M. H. Alexander
The extent of non-Born-Oppenheimer coupling in the reaction of Cl(2P) with para-H2
externer Link SCIENCE 24, 573 (2008)

O. Marchetti, and H.-J. Werner
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
externer Link Phys. Chem. Chem. Phys. 10, 3400 (2008)

H.-J. Werner
Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory
externer Link J. Chem. Phys. 129, 101103 (2008)

D. Figgen, A. Wedig, H. Stoll, M. Dolg, E. Eliav and U. Kaldor
On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations
externer Link J. Chem. Phys. 128, 024106 (2008)

D. Figgen, K.A. Peterson and H. Stoll
Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications
externer Link J. Chem. Phys. 128, 034110 (2008)

R.A. Mata and H. Stoll
Incremental expansions for SCF interaction energies: A comparison for hydrogen-bonded clusters
externer Link Chem. Phys. Lett. 465, 136 (2008)

E. Voloshina, B. Paulus and H. Stoll
Quantum-Chemical Approach to Cohesive Properties of Metallic Beryllium
J. Phys. Conf. Series 117, 012029 (2008)

G. Rauhut and T. Hrenar
A combined variational and perturbational study on the vibrational spectrum of P2F4
externer Link Chem. Phys. 346, 160 (2008)

L. von Szentpaly
Atom-Based Thermochemistry: Crystal Atomization and Sublimation Enthalpies in Linear Relationships to Molecular Atomization Enthalpy
externer Link J. Am. Chem. Soc. 130, 5962 (2008)

L. von Szentpaly
Atom-Based Thermochemistry: Predictions of the Sublimation Enthalpies of Group 12 Chalcogenides and the Formation Enthalpies of their Polonides
externer Link J. Phys. Chem. A 112, 12695 (2008)