17 results on '"Hättig, Christof"'
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2. Computational investigation of explicit solvent effects and specific interactions of hydroxypyrene photoacids in acetone, DMSO, and water.
3. Interactions of water and short-chain alcohols with CoFe2O4(001) surfaces at low coverages.
4. Tracing absorption and emission characteristics of halogen-bonded ion pairs involving halogenated imidazolium species.
5. Anchoring of palladium nanoparticles on N-doped mesoporous carbon.
6. A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters.
7. Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives.
8. How a linear triazene photoisomerizes in a volume-conserving fashion.
9. Circularly polarised fluorescence and phosphorescence calculations on organic molecules using the approximate coupled-cluster model CC2.
10. COSMO-RI-ADC(2) excitation energies and excited state gradients.
11. Origin-independent two-photon circular dichroism calculations in coupled cluster theory.
12. Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems.
13. Optical rotation calculations on large molecules using the approximate coupled cluster model CC2 and the resolution-of-the-identity approximation.
14. Correction: A quantum chemical study of hydrogen adsorption on carbon-supported palladium clusters.
15. Distributed memory parallel implementation of energies and gradients for second-order Møller–Plesset perturbation theory with the resolution-of-the-identity approximation
16. Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζbasis sets for H to Ar and QZVPP basis sets for Li to KrThe optimized auxiliary basis sets reported in the present work are available together with those of refs. 1 and 16by ftp27or on request from the author. The implemented analytic basis set gradient for the functional δRIis available as part of the TURBOMOLE program package. For details the reader is refered to the TURBOMOLE web page.25
17. Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene
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