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Christof Hättig
Researcher at Ruhr University Bochum
Publications - 200
Citations - 17208
Christof Hättig is an academic researcher from Ruhr University Bochum. The author has contributed to research in topics: Coupled cluster & Excited state. The author has an hindex of 56, co-authored 191 publications receiving 15284 citations. Previous affiliations of Christof Hättig include University of Bonn & Aarhus University.
Papers
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Journal ArticleDOI
Femtosecond pump/probe photoelectron spectroscopy of isolated C60 negative ions
Oli T. Ehrler,Ji Ping Yang,Christof Hättig,Andreas N. Unterreiner,Horst Hippler,Manfred M. Kappes +5 more
TL;DR: The dominant decay process corresponds to intramolecular radiationless transitions into ground state C60-.
Journal ArticleDOI
Prediction of vibrational frequencies of possible intermediates and side products of the methanol synthesis on ZnO(0001¯) by ab initio calculations
TL;DR: Calculated vibrational frequencies are presented and the structure and characteristics of different surface species, such as monodentate and polydentate carbonate and formate species, are identified, in agreement with experimental results.
Journal ArticleDOI
Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials.
Alireza Marefat Khah,Peter Reinholdt,Jógvan Magnus Haugaard Olsen,Jacob Kongsted,Christof Hättig +4 more
TL;DR: This work proposes transferable atomic all-electron pseudopotentials that can readily be combined with most MM force-fields to avoid electron spill-out and shows that the largest contribution to residual deviations from full QM calculations is caused by the missing London dispersion interaction.
Journal ArticleDOI
UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution
Sarah Karbalaei Khani,Sarah Karbalaei Khani,Rasmus Faber,Fabrizio Santoro,Christof Hättig,Sonia Coriani +5 more
TL;DR: The results for purine, adenine, and guanine show that, after the inclusion of bulk solvation, the ππ* states shift to lower energies while at the same time nπ*States show a reversed behavior, suggesting that the La state is more stable than Lb.
Book ChapterDOI
Accurate Nonlinear Optical Properties for Small Molecules
Ove Christiansen,Sonia Coriani,Jürgen Gauss,Christof Hättig,Poul Jørgensen,Filip Pawłowski,Antonio Rizzo +6 more
TL;DR: In this article, the most important tools for such calculations are coupled cluster response methods in combination with systematic hierarchies of correlation consistent basis sets, which are improved systematically within a hierarchy of coupled cluster models.