K
Kristian Sneskov
Researcher at Aarhus University
Publications - 11
Citations - 1860
Kristian Sneskov is an academic researcher from Aarhus University. The author has contributed to research in topics: Coupled cluster & Excited state. The author has an hindex of 10, co-authored 11 publications receiving 1620 citations. Previous affiliations of Kristian Sneskov include University of Southern Denmark & Foundation Center.
Papers
More filters
Journal ArticleDOI
PERI-CC2: A Polarizable Embedded RI-CC2 Method.
Tobias Schwabe,Kristian Sneskov,Jógvan Magnus Haugaard Olsen,Jacob Kongsted,Ove Christiansen,Christof Hättig +5 more
TL;DR: The need to explicitly incorporate several water molecules into the region treated by quantum mechanics in order to obtain a reliable and accurate description of the physical effects when specific solute/solvent interactions as, e.g., hydrogen-bonds are involved is discussed.
Journal ArticleDOI
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
TL;DR: Using advanced QM/MM methods, it is found that the change in the excitation energy as a consequence of the disruption of the planarity of pCA(-) inside PYP is nearly canceled out by the shift induced by the intermolecular interactions of the chromophore and the protein as a whole.
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.
Journal ArticleDOI
Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, and N-Methylacetamide.
TL;DR: The CCSDR(3)/MM model is introduced, designed for an effective, flexible, and accurate prediction of electronic excitation energies in solution, based on a hybrid coupled cluster/molecular mechanics strategy including interactions between a solute described by CC methods and a solvent described by polarizable MM methods.
Journal ArticleDOI
Effects of vibrational averaging on coupled cluster calculations of spin–spin coupling constants for hydrocarbons
Kristian Sneskov,John F. Stanton +1 more
TL;DR: In this paper, the authors present vibrationally corrected nuclear spin-spin coupling constants for four hydrocarbons with different types of carbon-carbon bonds calculated with coupled cluster (CC) theory.