Christof Hättig

Affiliations: 
1992-1995 Theoretical Chemistry Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Nordrhein-Westfalen, Germany 
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"Christof Hättig"
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Parents

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Bernd Arthur Heß grad student 1992-1995 Universität Bonn
 (Diploma, PhD, & PostDoc)
Poul Jørgensen post-doc 1996-1999 Aarhus University
Reinhart Ahlrichs research scientist 1999-2001 Karlsruhe Institute of Technology

Collaborators

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Ove Christiansen collaborator
Sonia Coriani collaborator
Jacob Kongsted collaborator (Physics Tree)
Kenneth Ruud collaborator
BETA: Related publications

Publications

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Andersen JH, Hättig C, Coriani S, et al. (2023) Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism. Physical Chemistry Chemical Physics : Pccp
Andersen JH, Coriani S, Hättig C. (2023) Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory. Journal of Chemical Theory and Computation. 19: 5977-5987
Franzke YJ, Holzer C, Andersen JH, et al. (2023) TURBOMOLE: Today and Tomorrow. Journal of Chemical Theory and Computation
Ghiami-Shomami A, Hättig C. (2023) Performance of the COSMO solvation model for photoacidity and basicity in water. Journal of Computational Chemistry
Treß RS, Liu J, Hättig C, et al. (2022) Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding. The Journal of Chemical Physics. 157: 204101
Treß RS, Hättig C, Höfener S. (2022) Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations. Journal of Chemical Theory and Computation. 18: 1737-1747
Schmitz G, Yönder Ö, Schnieder B, et al. (2021) An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants. Journal of Computational Chemistry. 42: 2264-2282
Fedotov DA, Coriani S, Hättig C. (2021) Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method. The Journal of Chemical Physics. 154: 124110
Yönder Ö, Schmitz G, Hättig C, et al. (2020) Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics. The Journal of Physical Chemistry. A. 124: 9626-9637
Faber R, Ghidinelli S, Hättig C, et al. (2020) Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory. The Journal of Chemical Physics. 153: 114105
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