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unilogo Universität Stuttgart
Institut für Theoretische Chemie

Publikationen 2010

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L. von Szentpaly
Universal Method to Calculate the Stability, Electronegativity, and Hardness of Dianions
externer Link J. Phys. Chem. A 114, 10891 (2010)

H. Stoll
Can Incremental Expansions Cope with High-Order Coupled-Cluster Contributions?
externer Link Mol. Phys. 108, 243 (2010)

P. Sebald, H. Vennekate, R. Oswald, P. Botschwina und H. Stoll
A Theoretical Study of ZnH2, a Case of Very Strong Darling-Dennison Resonance
externer Link Mol. Phys. 108, 487 (2010)

S. Chabbal, H. Stoll, H.-J. Werner und Th. Leininger
Analytic gradients for the combined sr-DFT/lr-MP2 method: application to weakly bound systems
externer Link Mol. Phys. 108, 3373 (2010)

S. Chabbal, D. Jacquemin, C. Adamo, H. Stoll und Th. Leininger
Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional
externer Link J. Chem. Phys. 133, 151104 (2010)

T. Shiozaki und H.-J. Werner
Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12
externer Link J. Chem. Phys. 133, 141103 (2010)

H.-J. Werner, G. Knizia, T.B. Adler und O. Marchetti
Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories
externer Link Z. Phys. Chem. 224, 493 (2010)

E. Goll, H.-J. Werner und H. Stoll
Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
externer Link Z. Phys. Chem. 224, 481 (2010)

J.M. Dieterich, H.-J. Werner, R.A. Mata, S. Metz, W. Thiel
Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations
externer Link J. Phys. Chem. 132, 035101 (2010)

S. Santra, H. Stoll und G. Rauhut
Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol
externer Link Phys. Chem. Chem. Phys. 12, 6345 (2010)

S. Heislbetz und G. Rauhut
Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations
externer Link J. Chem. Phys. 132, 124102 (2010)

J. Huh, M. Neff, G. Rauhut und R. Berger
Franck-Condon profiles in photodetachment-photoelectron spectra of HS2- and DS2- based on vibrational configuration interaction wavefunctions
externer Link Mol. Phys. 108, 409 (2010)

P. Knowles, G. Rauhut und H. Stoll
A Special Issue in Honour of Professor Hans-Joachim Werner
externer Link Mol. Phys. 108, 221 (2010)

C. Thierfelder, G. Rauhut und P. Schwerdtfeger
Relativistic coupled-cluster study of the parity-violation energy shift of CHFClBr
externer Link Phys. Rev. A 81, 032513 (2010)

S. Rajagopalan, T. Asthalter, V. Rabe, S. Laschat, G. Rauhut und E. Roduner
Vibrational dynamics of a trinuclear oxo-bridged iron complex as studied by nuclear inelastic scattering, Mossbauer spectroscopy and DFT calculations
externer Link J. Phys.: Conf. Ser. 217, 012030 (2010)

J. Kästner und P. Sherwood
The ribosome catalyzes peptide bond formation by providing high ionic strength
externer Link Mol. Phys. 108, 293 (2010)

T. P. M. Goumans und J. Kästner
Hydrogen Atom Tunneling Could Contribute to H2 Formation in Space
externer Link Angew. Chem. Int. Ed. 49, 7350 (2010)

T. P. M. Goumans und J. Kästner
Tunneln von Wasserstoffatomen kann zur Bildung von H2 im Weltraum beitragen
externer Link Angew. Chem. 122, 7508 (2010)