Christof Hättig
Affiliations: | 1992-1995 | Theoretical Chemistry | Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Nordrhein-Westfalen, Germany |
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Parents
Sign in to add mentorBernd 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 |
Children
Sign in to add traineeNina Olivia Winter | grad student | 2007-2012 | Ruhr-Universität Bochum |
Jörg Koßmann | grad student | 2008-2013 | Ruhr University–Bochum, Bochum, German |
Dorothee Stodt | grad student | 2010-2013 | Ruhr-Universität Bochum |
Guido Roßmüller | grad student | 2009-2014 | Universität Bonn |
Daniel Friese | grad student | 2010-2014 | Ruhr-Universität Bochum |
Benjamin Helmich-Paris | grad student | 2011-2015 | Ruhr-Universität Bochum |
Gunnar Schmitz | grad student | 2013-2016 | Ruhr-Universität Bochum |
Christian Neiss | post-doc | 2004-2006 | Karlsruhe Institute of Technology |
Armin Hellweg | post-doc | 2004-2008 | Ruhr-Universität Bochum |
Jun Yang | post-doc | 2006-2009 | Ruhr-Universität Bochum |
Collaborators
Sign in to add collaboratorOve Christiansen | collaborator | ||
Sonia Coriani | collaborator | ||
Jacob Kongsted | collaborator | (Physics Tree) | |
Kenneth Ruud | collaborator |
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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 |