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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
Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants
Kristian Sneskov,Jógvan Magnus Haugaard Olsen,Tobias Schwabe,Christof Hättig,Ove Christiansen,Jacob Kongsted +5 more
TL;DR: It is shown that a single/double site mutation strategy in ChR does not perturb the electronic properties of retinal to a degree that satisfies the experimental demand for a significant red-shift and is conjecture that the recently synthesized ChETA variant possesses an even larger two-photon cross section than the C1C2 variant.
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The PNO–MP2 gradient and its application to molecular geometry optimisations
TL;DR: In this paper, a preliminary implementation of a gradient for MP2 based on the pair natural orbital approximation (PNO-MP2) is presented and the accuracy of the PNO approximation for geometries is investigated by comparing bond lengths and bond angles with results from canonical MP2.
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Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations.
Carl-Mikael Suomivuori,Carl-Mikael Suomivuori,Nina O. C. Winter,Christof Hättig,Dage Sundholm,Ville R. I. Kaila +5 more
TL;DR: The chromophore stacking interaction is found to strongly influence the electron localization properties of the light-absorbing pigments, which may help to elucidate mechanistic details of the charge separation process in type I and type II photosystems.
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CC3 triplet excitation energies using an explicit spin coupled excitation space
TL;DR: In this paper, the authors derived the triplet energy in the approximate triples model CC3 using an explicit spin coupled triplet excitation space, which gave considerable computational savings compared to the spin-orbital approach.
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Large scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation
TL;DR: An implementation of second-order one-particle properties is realized, which avoids completely the storage of quantities scaling with the fourth power of the system size, and is tested on a set of organic molecules including large fused aromatic ring systems and the C(60) fullerene.