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

Matthias Hanauer, und Andreas Köhn. Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory. J. Chem. Phys., (137)13:131103, 2012. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Claudia Roos, Andreas Köhn, Jürgen Gauss, und Gregor Diezemann. The temperature dependence of vibronic lineshapes: Linear electron-phonon coupling. J. Chem. Phys., (141)15:154110, 2014. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Yuri A. Aoto, Ana Paula De Lima Batista, Andreas Köhn, und Antonio G.S. De Oliveira-Filho. How to Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?. J. Chem. Theory Comput., (13)11:5291–5316, 2017. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Christof Hättig, Arnim Hellweg, und Andreas Köhn. Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation. Phys. Chem. Chem. Phys., (8)10:1159–1169, 2006. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Ivelina Georgieva, Adélia J.A. Aquino, Felix Plasser, Natasha Trendafilova, Andreas Köhn, und Hans Lischka. Intramolecular Charge-Transfer Excited-State Processes in 4-(N, N -Dimethylamino)benzonitrile: The Role of Twisting and the πσ∗ State. J. Phys. Chem. A, (119)24:6232–6243, 2015. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Sebastian Mai, Felix Plasser, Mathias Pabst, Frank Neese, Andreas Köhn, und Leticia González. Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. J. Chem. Phys., (147)18:184109, 2017. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Matthias Hanauer, und Andreas Köhn. Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly. J. Chem. Phys., (134)20:204111, 2011. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Tobias Glaser, Sebastian Beck, Bernd Lunkenheimer, Daniela Donhauser, Andreas Köhn, Michael Kröger, und Annemarie Pucci. Infrared study of the MoO₃ doping efficiency in 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (CBP). Org. Electron. physics, Mater. Appl., (14)2:575–583, 2013. [PUMA: Infrared_spectroscopy Electrochemical_doping köhn Charge_dissociation theoretische Agglomeration stuttgart Doping_efficiency chemie koehn from:alexanderdenzel Charge_transfer theochem] URL

Florian P. Diehl, Claudia Roos, Adile Duymaz, Bernd Lunkenheimer, Andreas Köhn, und Thomas Basché. Emergence of coherence through variation of intermolecular distances in a series of molecular dimers. J. Phys. Chem. Lett., (5)2:262–269, 2014. [PUMA: energy_transfer köhn quantum_coherences theoretische stuttgart chemie static_disorder koehn single_molecule_spectroscopy vibronic_coupling from:alexanderdenzel theochem] URL

Magdalena Pecul, Filip Pawłowski, Poul Jørgensen, Andreas Köhn, und Christof Hättig. High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results. J. Chem. Phys., (124)11:114101, 2006. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Benjamin Gaertner, Andreas Köhn, und Hans-Jörg Himmel. The First End-On Bonded Superoxo Complexes of Ga and In: The Oxygen-Rich Compounds GaO₄ and InO₄. Eur. J. Inorg. Chem., (2006)7:1496–1504, 2006. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Thanja Lamberts, Pradipta Kumar Samanta, Andreas Köhn, und Johannes Kästner. Quantum tunneling during interstellar surface-catalyzed formation of water: The reaction H + H₂O₂→ H₂O + OH. Phys. Chem. Chem. Phys., (18)48:33021–33030, 2016. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Adélia A.J. Aquino, Itamar Borges, Reed Nieman, Andreas Köhn, und Hans Lischka. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes. Phys. Chem. Chem. Phys., (16)38:20586–20597, 2014. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Itamar Borges, Adélia J.A. Aquino, Andreas Köhn, Reed Nieman, William L. Hase, Lin X. Chen, und Hans Lischka. Ab initio modeling of excitonic and Charge-transfer states in organic semiconductors: The PTB1/PCBM low band gap system. J. Am. Chem. Soc., (135)49:18252–18255, 2013. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Christof Hättig, Arnim Hellweg, und Andreas Köhn. Intramolecular charge-transfer mechanism in quinolidines: The role of the amino twist angle. J. Am. Chem. Soc., (128)49:15672–15682, 2006. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Köhn, Benjamin Gaertner, und Hans Jörg Himmel. On the oxidation of gallium and indium: Characterization of the cyclic and linear GaO₂ and InO₂ molecules generated by the spontaneous and photoinduced reaction of Ga and in atoms with O2and determination of the reaction mechanism. Chem. - A Eur. J., (11)19:5575–5588, 2005. [PUMA: köhn theoretische stuttgart Group_13_elements chemie koehn from:alexanderdenzel Reaction_mechanisms Oxidation Quantum-chemical_calculations Matrix_isolation theochem] URL

Tina Mühlhäuser, Alex Savin, Wolfgang Frey, Angelika Baro, Andreas J. Schneider, Heinz Günter Döteberg, Florian Bauer, Andreas Köhn, und Sabine Laschat. Role of Regioisomeric Bicyclo［3.3.0］octa-2,5-diene Ligands in Rh Catalysis: Synthesis, Structural Analysis, Theoretical Study, and Application in Asymmetric 1,2- and 1,4-Additions. J. Org. Chem., (82)24:13468–13480, 2017. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Köhn, Gareth W. Richings, und David P. Tew. Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence. J. Chem. Phys., (129)20:201103, 2008. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Matthias Hanauer, und Andreas Köhn. Meaning and magnitude of the reduced density matrix cumulants. Chem. Phys., (401):50–61, 2012. [PUMA: köhn Nitrogen_dissociation theoretische stuttgart Sodium_clusters chemie koehn Multireference Transition_metal_complex from:alexanderdenzel Cumulants theochem] URL

Wenlan Liu, Bernd Lunkenheimer, Volker Settels, Bernd Engels, Reinhold F. Fink, und Andreas Köhn. A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems. J. Chem. Phys., (143)8:84106, 2015. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Stinne Høst, Poul Jørgensen, Andreas Köhn, Filip Pawłowski, Wim Klopper, und Christof Hättig. Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3. J. Chem. Phys., (123)9:94303, 2005. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL

Tobias Wöhrle, Rafet Gündemir, Wolfgang Frey, Friederike Knecht, Andreas Köhn, und Sabine Laschat. Thermotropic MIDA Boronates as a Case Study for the Role of Dipolar Interactions in Liquid Crystalline Self-Assembly. Chem. - A Eur. J., (23)17:4149–4159, 2017. [PUMA: köhn theoretische stuttgart liquid_crystals chemie columnar koehn boronate from:alexanderdenzel MIDA quantum_chemical_calculation theochem smectic] URL

Espen Sagvolden, Filipp Furche, und Andreas Köhn. Förster energy transfer and davydov splittings in time-dependent density functional theory: lessons from 2-pyridone dimer. J. Chem. Theory Comput., (5)4:873–880, 2009. [PUMA: chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem] URL