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203 results on '"Hättig, Christof"'

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1. TURBOMOLE: Today and Tomorrow.

4. Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method

5. Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory

6. TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

7. Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

8. Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding.

13. TURBOMOLE:Today and Tomorrow

14. Performance of the COSMO solvation model for photoacidity and basicity in water.

17. Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques.

18. Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding.

25. Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study

26. Interactions of water and short-chain alcohols with CoFe2O4(001) surfaces at low coverages.

28. Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method

29. Prediction of acid pKa values in the solvent acetone based on COSMO‐RS.

32. TURBOMOLE:Modular program suite for ab initio quantum-chemical and condensed-matter simulations

33. Ameisensäure‐unterstützte selektive Hydrogenolyse von 5‐Hydroxymethylfurfural zu 2,5‐Dimethylfuran über bifunktionale Pd‐Nanopartikel auf N‐dotiertem mesoporösem Kohlenstoff als Träger

34. Formic Acid‐Assisted Selective Hydrogenolysis of 5‐Hydroxymethylfurfural to 2,5‐Dimethylfuran over Bifunctional Pd Nanoparticles Supported on N‐Doped Mesoporous Carbon

44. Activation of Molecular O2 on CoFe2O4 (001) Surfaces: An Embedded Cluster Study.

46. Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.

47. Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation.

48. Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants.

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