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2020 – today
- 2023
[j7]Ali Ghiami-Shomami, Christof Hättig
:
Performance of the COSMO solvation model for photoacidity and basicity in water. J. Comput. Chem. 44(24): 1941-1955 (2023)- 2022
- [j6]Niklas Sülzner, Julia Haberhauer, Christof Hättig, Arnim Hellweg:
Prediction of acid pKa values in the solvent acetone based on COSMO-RS. J. Comput. Chem. 43(15): 1011-1022 (2022) - 2021
- [j5]Gunnar Schmitz, Özlem Yönder, Bastian Schnieder, Rochus Schmid, Christof Hättig:
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants. J. Comput. Chem. 42(32): 2264-2282 (2021)
2010 – 2019
- 2015
- [j4]Robert Zalesny, Guangjun Tian, Christof Hättig, Wojciech Bartkowiak, Hans Ågren:
Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline. J. Comput. Chem. 36(15): 1124-1131 (2015) - 2011
- [j3]Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka:
The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. J. Comput. Chem. 32(7): 1217-1227 (2011) - [j2]Rafal A. Bachorz, Florian A. Bischoff, Andreas Glöß, Christof Hättig, Sebastian Höfener, Wim Klopper, David P. Tew:
The MP2-F12 method in the TURBOMOLE program package. J. Comput. Chem. 32(11): 2492-2513 (2011)
2000 – 2009
- 2003
- [j1]János G. Ángyán, Christophe Chipot, François Dehez, Christof Hättig, Georg Jansen, Claude Millot:
OPEP: A tool for the optimal partitioning of electric properties. J. Comput. Chem. 24(8): 997-1008 (2003)
Coauthor Index
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