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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2006

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R. A. Mata and H.-J. Werner
Calculation of smooth potential energy surfaces using local electron correlation methods
externer Link J. Chem. Phys. 125, 184110 (2006)

J. G. Hill, J. A. Platts and H.-J. Werner
Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
externer Link Phys. Chem. Chem. Phys. 8, 4072 (2006)

E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi and A. Savin
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
externer Link Chem. Phys. 329, 276 (2006)

F. Claeyssens, J. N. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schütz, S. Thiel, Walter Thiel, H.-J. Werner
High-Accuracy Computation of Reaction Barriers in Enzymes
externer Link Angew. Chemie 118, 7010 (2006)

H.-J. Werner and K. Pflüger
On the selection of domains and orbital pairs in local correlation treatments
Ann. Reports in Comput. Chem. 2, 53 (2006)

T. Wu, H.-J. Werner and U. Manthe
Accurate potential energy surface and quantum reaction rate calculations for the H + CH4 → H2+CH3 reaction
externer Link J. Chem. Phys. 124, 164307 (2006)

R. Polly, H.-J. Werner, P. Dahle and P. Taylor
Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory
externer Link J. Chem. Phys. 124, 234107 (2006)

F. R. Manby, H.-J. Werner, T. B. Adler and A. J. May
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
externer Link J. Chem. Phys. 124, 094103 (2006)

F. R. Manby and H.-J. Werner
Explicitly correlated second-order perturbation theory using density fitting and local approximations
externer Link J. Chem. Phys. 124, 054114 (2006)

T. Hrenar, G. Rauhut and H.-J. Werner
Impact of Local and Density Fitting Approximations on Harmonic Vibrational Frequencies
externer Link J. Phys. Chem. A 110, 2060 (2006)

I. S. Lim, H. Stoll and P. Schwerdtfeger
Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra
externer Link J. Chem. Phys. 124, 034107 (2006)

U. Birkenheuer, P. Fulde and H. Stoll
A Simplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors
externer Link Theor. Chem. Acc. 116, 398 (2006)

H. Stoll
On the Accuracy of Small-Core and Large-Core Pseudopotentials
externer Link Lecture Series on Computer and Computational Sciences (T. Simos, G. Maroulis, eds.), vol. 7B, p. 973 (2006)

N. Gaston, B. Paulus, K. Rościszewski, P. Schwerdtfeger and H. Stoll
The Lattice Structure of Mercury: Influence of Electronic Correlation
externer Link Phys. Rev. B 74, 094102 (2006)

H. Stoll
Large-Core vs. Small-Core Pseudopotentials: A Case Study for Au2
externer Link Chem. Phys. Lett. 429, 289 (2006)

K.A. Peterson, B.C. Shepler, D. Figgen and H. Stoll
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and their Anions
externer Link J. Phys. Chem. A 110, 13877 (2006)

S. Schweiger and G. Rauhut
Double Proton Transfer Reactions with Plateau-Like Transition State Regions: Pyrazole-Trifluoroacetic Acid Clusters
externer Link J. Phys. Chem. A 110, 2816 (2006)

L. Glasser and L. von Szentpaly
Born-Haber-Fajans cycle generalized: Linear energy relation between molecules, crystals, and metals
externer Link J. Am. Chem. Soc 128, 12314 (2006)