Publications

Mathias Pabst, und Andreas Köhn. Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model. J. Chem. Phys., (129)21:214101, 2008. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Christof Hättig, Andreas Köhn, und Kasper Hald. First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis. J. Chem. Phys., (116)13:5401–5410, 2002. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Yuri Alexandre Aoto, und Andreas Köhn. Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method. Phys. Chem. Chem. Phys., (18)44:30241–30253, 2016. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Yuri Alexandre Aoto, und Andreas Köhn. Internally contracted multireference coupled-cluster theory in a multistate framework. J. Chem. Phys., (144)7:74103, 2016. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Köhn, und Jeppe Olsen. Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit. J. Chem. Phys., (122)8:84116, 2005. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Christof Hättig, Wim Klopper, Andreas Köhn, und David P. Tew. Explicitly correlated electrons in molecules. Chem. Rev., (112)1:4–74, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Köhn, und Christof Hättig. Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation. J. Chem. Phys., (119)10:5021–5036, 2003. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Köhn. Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations. J. Chem. Phys., (133)17:174118, 2010. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Che Hung Lin, Dominik Pursley, Johannes E M N Klein, Johannes Teske, Jennifer A. Allen, Fabian Rami, Andreas Köhn, und Bernd Plietker. Non-decarbonylative photochemical versus thermal activation of Bu₄N［Fe(CO)₃(NO)］ - the Fe-catalyzed Cloke-Wilson rearrangement of vinyl and arylcyclopropanes. Chem. Sci., (6)12:7034–7043, 2015. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Köhn, Matthias Hanauer, Leonie Anna Mück, Thomas Christian Jagau, und Jürgen Gauss. State-specific multireference coupled-cluster theory. Wiley Interdiscip. Rev. Comput. Mol. Sci., (3)2:176–197, 2013. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Florian Weigend, Andreas Köhn, und Christof Hättig. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations. J. Chem. Phys., (116)8:3175–3183, 2002. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Lea Thøgersen, Jeppe Olsen, Andreas Köhn, Poul Jørgensen, Paweł Sałek, und Trygve Helgaker. The trust-region self-consistent field method in Kohn-Sham density-functional theory. J. Chem. Phys., (123)7:74103, 2005. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Tanja Heidt, Angelika Baro, Andreas Köhn, und Sabine Laschat. Synthesis of Cembranoid Analogues through Ring-Closing Metathesis of Terpenoid Precursors: A Challenge Regarding Ring-Size Selectivity. Chem. - A Eur. J., (21)35:12396–12404, 2015. [PUMA: regioselectivity terpenoids köhn substituent_effects theoretische stuttgart chemie koehn macrocycles from:alexanderdenzel metathesis theochem] URL

A. Köhn, F. Weigend, und R. Ahlrichs. Theoretical study on clusters of magnesium. Phys. Chem. Chem. Phys., (3)5:711–719, 2001. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Mathias Pabst, und Andreas Köhn. Excited states of ［3.3］(4,4′)biphenylophane: The role of charge-transfer excitations in dimers with π-π interaction. J. Phys. Chem. A, (114)4:1639–1649, 2010. [PUMA: chemie from:alexanderdenzel imported koehn köhn stuttgart theochem theoretische] URL

Manoj K. Kesharwani, Nitai Sylvetsky, Andreas Köhn, David P. Tew, und Jan M.L. Martin. Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? the case of atomization energies. J. Chem. Phys., (149)15:154109, 2018. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Florian P. Diehl, Claudia Roos, Hans Christian Jankowiak, Robert Berger, Andreas Köhn, Gregor Diezemann, und Thomas Basché. Combined experimental and theoretical study of the vibronic spectra of perylenecarboximides. J. Phys. Chem. B, (114)4:1638–1647, 2010. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Köhn, und Attila Tajti. Can coupled-cluster theory treat conical intersections?. J. Chem. Phys., (127)4:44105, 2007. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

K. Y.Samuel Chang, Stijn Fias, Raghunathan Ramakrishnan, und O. Anatole Von Lilienfeld. Fast and accurate predictions of covalent bonds in chemical space. J. Chem. Phys., (144)172016. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Christof Hättig, und Andreas Köhn. Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation. J. Chem. Phys., (117)15:6939–6951, 2002. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL