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Publications of A. Köhn






  1. Embedded Multireference Coupled Cluster Theory
    D. J. Coughtrie, R. Giereth, D. Kats, H.-J. Werner, A. Köhn
    J. Chem. Theory Comput. 14, 693-709 (2018)

  2. The 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
    T. Mühlhäuser, A. Savin, W. Frey, A. Baro, A. Schneider, H.-G. Döteberg, F. Bauer, A. Köhn, S. Laschat
    J. Org. Chem 82, 13468-13480 (2017)

  3. Functionalized Nickel Oxide Hole Contact Layers: Work Function versus Conductivity
    S. Hietzschold, S. Hillebrandt, F. Ullrich, J. Bombsch, V. Rohnacher, S. Ma, W. Liu, A. Köhn, W. Jaegermann, A. Pucci, W. Kowalsky, E. Mankel, S. Beck, R. Lovrincic
    ACS Appl. Mater. Interfaces 9, 39821-39829  (2017)

  4. Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
    S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, L. Gonzalez
    J. Chem. Phys. 147, 184109 (2017)

  5. How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?
    Y. A. Aoto, A. P. de Lima Batista, A. Köhn, A. G. S. de Oliveira-Filho
    J. Chem. Theory Comput13, 5291-5316 (2017)

  6. Rigidified Push–Pull Dyes: Using Chromophore Size, Donor, and Acceptor Units to Tune the Ground State between Neutral and the Cyanine Limit
    J. C. Haenle, K. Bruchlos, S. Ludwigs, A. Köhn, S. Laschat
    ChemPlusChem 82, 1197-1210 (2017)

  7. Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac–Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium
    F. Lipparini, T. Kirsch, A. Köhn, J. Gauss
    J. Chem. Theory Comput. 13, 3171-3184 (2017)

  8. Thermotropic MIDA boronates as a case study for the role of dipolar interactions in liquid crystalline self-assembly
    T. Wöhrle, R. Gündemir, W. Frey, F. Knecht, A. Köhn, S. Laschat
    Chem. Eur. J. 23, 4149-4159 (2017)

  9. Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH
    T. Lamberts, P.K. Samanta, A. Köhn, J. Kästner
    Phys. Chem. Chem. Phys. 18, 33021-33030 (2016)

  10. Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method
    Y. A. Aoto, A. Köhn
    Phys. Chem. Chem. Phys. 18, 30241-30253 (2016)

  11. Doping mechanism of MoO3 in 4,4'-Bis(N-carbazolyl)-1,1'-biphenyl: A photoelectron spectroscopic study
    M. Kühn, E. Mankel, A. Köhn, T. Mayer, W. Jaegermann
    Phys. Status Solidi B 253, 1697-1706 (2016)

  12. Synthesis of the AB ring system of clifednamide utilizing Claisen rearrangement and Diels–Alder reaction as key steps
    I. Loke, G. Bentzinger, J. Holz, A. Raja, A. Bhasin, F. Sasse, A. Köhn, R. Schobert, S. Laschat
    Org. Biomol. Chem. 14, 884-894 (2016)

  13. Internally contracted multireference coupled-cluster theory in a multistate framework
    Y. A. Aoto, A. Köhn
    J. Chem. Phys. 144, 074103 (2016)



  1. Non-decarbonylative photochemical versus thermal activation of Bu4N[Fe(CO)3(NO)] – the Fe-catalyzed Cloke-Wilson rearrangement of vinyl and arylcyclopropanes
    B. J. Plietker, C.-H. Lin, D. Pursley, J. E. M. N. Klein, J. Teske, J. Allen, F. Rami, A. Köhn
    Chem. Sci. 6, 7034 (2015)

  2. A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems
    W. Liu, B. Lunkenheimer, V. Settels, B. Engels, R. F. Fink, A. Köhn
    J. Chem. Phys. 143, 084106 (2015)

  3. Synthesis of cembranoid analogues through ring-closing metathesis of terpenoid precursors: A challenge regarding ring-size selectivity
    T. Heidt, A. Baro, A. Köhn, S. Laschat
    Chem. Eur. J. 21, 12396–12404 (2015)

  4. Intramolecular charge-transfer excited-state processes in 4-(N,N-Dimethylamino)benzonitrile: The role of twisting and the πσ* state
    I. Georgieva, A. J. A. Aquino, F. Plasser, N. Trendafilova, A. Köhn, H. Lischka
    J. Phys. Chem. A 119, 6232–6243 (2015)

  5. A series of MIICuII3 stars (M = Mn, Ni, Cu, Zn) exhibiting unusual magnetic properties
    S. Mondal, S. Mandal, L. Carrella, A. Jana, M. Fleck, A. Köhn, E. Rentschler, S. Mohanta
    Inorg. Chem. 54, 117-131 (2015)

  6. The temperature dependence of vibronic lineshapes: Linear electron-phonon coupling
    C. Roos, A. Köhn, J. Gauss, G. Diezemann
    J. Chem. Phys. 141, 154110 (2014)

  7. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon--tetracyanoethylene complexes
    A. A. J. Aquino, I. Borges Jr., R. Nieman, A. Köhn, H. Lischka
    Phys. Chem. Chem. Phys. 16, 20586-20597 (2014)

  8. Excited states with internally contracted multireference coupled-cluster linear response theory
    P. K. Samanta, D. Mukherjee, M. Hanauer, A. Köhn
    J. Chem. Phys. 140, 134108 (2014)

  9. Emergence of Coherence through Variation of Intermolecular Distances in a Series of Molecular Dimers
    F. P. Diehl, C. Roos, A. Duymaz, B. Lunkenheimer, A. Köhn, T. Basché
    J. Phys. Chem. Lett. 5, 262-269 (2014)

  10. Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System (Communication)
    I. Borges Jr.,A. J. A. Aquino, Andreas Köhn,R. Nieman, W. L. Hase, L. X. Chen, H. Lischka
    J. Am. Chem. Soc. 135 , 18252-18255 (2013)

  11. Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: ic-MRCCSD(F12*)
    W. Liu, M. Hanauer, A. Köhn
    Chem. Phys. Lett. 565, 122-127 (2013)

  12. Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2)
    B. Lunkenheimer, A. Köhn
    J. Chem. Theory Comput. 9, 977-994 (2013)

  13. Infrared study of the MoO3 doping efficiency in 4,4'-bis(N-carbazolyl)-1,1'-biphenyl (CBP)
    T. Glaser, S. Beck, B. Lunkenheimer, D. Donhauser, A. Köhn, M. Kröger, A. Pucci
    Org. Electron. 14, 575-583 (2013)

  14. State-Specific Multireference Coupled-Cluster Theory
    A. Köhn, M. Hanauer, L.A. Mück, T.-C. Jagau and J. Gauss
    WIREs Comput. Mol. Sci. 3, 176-197 (2013)

  15. Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory
    M. Hanauer, A. Köhn
    J. Chem. Phys. 137, 131103 (2012 )

  16. Quantum chemical parametrization and spectroscopic characterization of the Frenkel exciton Hamiltonian for a J-aggregate forming perylene bisimide dye
    D. Ambrosek, A. Köhn, J. Schulze, O. Kühn
    J Phys. Chem. A 116, 11451-11458 (2012)

  17. Ab initio Studies of triplet-state properties for organic semiconductor molecules
    M. Pabst, D. Sundholm, A. Köhn
    J. Phys. Chem. C 116, 15203-15217 (2012)

  18. A sequential transformation approach to the internally contracted multireference coupled cluster method
    F. A. Evangelista, M. Hanauer, A. Köhn, J. Gauss
    J. Chem. Phys. 136, 204108 (2012)

  19. Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory
    M. Hanauer A. Köhn
    J. Chem. Phys. 136, 204107 (2012)

  20. Explicitly Correlated Electrons in Molecules
    C. Hättig, W. Klopper, A. Köhn, D. P. Tew
    Chem. Rev. 112, 4-74 (2012)

  21. Meaning and magnitude of the reduced density matrix cumulants
    M. Hanauer, A. Köhn
    Chem. Phys. 401, 50-61 (2012)

  22. Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly
    M. Hanauer and A. Köhn
    J. Chem. Phys. 134, 204111/1-20 (2011)

  23. The Triplet Excimer of Naphthalene: A Model System for Triplet−Triplet Interactions and Its Spectral Properties
    M. Pabst, B. Lunkenheimer and A. Köhn
    J. Phys. Chem. C 115, 8335-8344 (2011)



  1. Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations
    A. Köhn
    J. Chem. Phys. 133, 174118 (2010)

  2. Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles, CCSD-F12
    A. Köhn, D. P. Tew
    J. Chem. Phys. 133, 174117 (2010)

  3. Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12
    C. Hättig, D. P. Tew, A. Köhn
    J. Chem. Phys. 132, 231102 (2010)

  4. A Worrisome Failure of the CC2 Coupled Cluster Method when Applied to Ozone
    M. Pabst, A. Köhn, J. Gauss and J.F. Stanton
    Chem. Phys. Letters 495, 135–140 (2010)

  5. Towards the Hartree–Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set
    Andreas Köhn and David P. Tew
    J. Chem. Phys. 132, 024101 (2010)

  6. Combined Experimental and Theoretical Study of the Vibronic Spectra of Perylenecarboximides
    Florian P. Diehl, Claudia Roos, Hans-Christian Jankowiak, Robert Berger, Andreas Köhn, Gregor Diezemann and Thomas Basché
    J. Phys. Chem. B 114, 1638-1647 (2010)

  7. Excited States of [3.3](4,4′)Biphenylophane: The Role of Charge-Transfer Excitations in Dimers With π−π Interaction
    Mathias Pabst and Andreas Köhn
    J. Phys. Chem. A 114, 1639-1649 (2010)

  8. Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions
    M. Hanauer and A. Köhn
    J. Chem. Phys. 131, 124118 (2009)

  9. Förster Energy Transfer and Davydov Splittings in Time-Dependent Density Functional Theory: Lessons from 2-Pyridone Dimer
    Espen Sagvolden, F. Furche and A. Köhn
    J. Chem. Theory Comput. 5, 873–880 (2009)

  10. Explicitly correlated connected triple excitations in coupled-cluster theory
    A. Köhn
    J. Chem. Phys. 130, 131101 (2009)

  11. A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory
    A. Köhn
    J. Chem. Phys. 130, 104104 (2009)

  12. Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model
    M. Pabst and A. Köhn
    J. Chem. Phys. 129, 214101 (2008)

  13. Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence
    A. Köhn, G. W. Richings, D. P. Tew
    J. Chem. Phys. 129, 201103 (2008)

  14. Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies
    B. Fückel, A. Köhn, M. E. Harding, G. Diezemann, G. Hinze, T. Basché, and J. Gauss
    J. Chem. Phys. 128, 074505 (2008)

  15. Can coupled-cluster theory treat conical intersections?
    A. Köhn and A. Tajti
    J. Chem. Phys. 127, 044105 (2007)

  16. Intramolecular charge-transfer mechanism in quinolidines: The role of the amino-twist angle
    Ch. Hättig, A. Hellweg, and A. Köhn
    J. Am. Chem. Soc. 128, 15672-15682 (2007)

  17. The First End-On Bonded Superoxo Complexes of Ga and In: The Oxygen- Rich Compounds GaO4 and InO4
    B. Gaertner, A. Köhn, H.-J. Himmel
    Eur. J. Inorg. Chem. 2006, 1496-1504 (2006)

  18. Coupled-cluster with active space selected higher amplitudes: Performance of seminatural orbitals for ground and excited state calculations
    A. Köhn and J. Olsen
    J. Chem. Phys. 125, 174110 (2006)

  19. High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results
    M. Pecul, F. Pawłowski, P. Jørgensen, A. Köhn, and Ch. Hättig
    J. Chem. Phys. 124, 114101 (2006)

  20. Distributed memory implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation
    Ch. Hättig, A. Hellweg and A. Köhn
    Phys. Chem. Chem. Phys. 8, 1159-1169 (2006)



  1. Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3
    S. Høst, P. Jørgensen, A. Köhn, F. Pawłowski, W. Klopper and Ch. Hättig
    J. Chem. Phys. 123, 094303 (2005)

  2. The trust-region self-consistent field method in Kohn-Sham density-functional theory
    L. Thøgersen, J. Olsen, A. Köhn, P. Jørgensen, P. Salek and T. Helgaker
    J. Chem. Phys. 123, 074103 (2005)

  3. 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 O2 and Determination of the Reaction Mechanism
    A. Köhn, B. Gaertner and H.-J. Himmel
    Chem. Eur. J. 11, 5575-5588 (2005)

  4. Orbital-optimized coupled-cluster theory does not reproduce the full configuration interaction limit
    A. Köhn and J. Olsen
    J. Chem. Phys. 122, 084116 (2005)

  5. On the Nature of the Low-Lying Singlet States of 4-(Dimethyl-amino)benzonitrile
    A. Köhn and Ch. Hättig
    J. Am. Chem. Soc. 126, 7399-7410 (2004)

  6. Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
    A. Köhn and Ch. Hättig
    J. Chem. Phys. 119, 5021-5036 (2003)

  7. Ab initio calculation of the vibrational and electronic spectra of trans- and cisazobenzene
    H. Fliegl, A. Köhn, Ch. Hättig and R. Ahlrichs
    J. Am. Chem. Soc. 125, 9821-9827 (2003)

  8. Why does a Ga2 dimer react spontaneously with H2 but a Ga atom not? - A Detailed Quantum Chemical Investigation of the Differences in Reactivity Between Ga Atoms and Ga2 Dimers, in Combination with Experimental Results
    A. Köhn, H.-J. Himmel and B. Gaertner
    Chem. Eur. J. 9, 3909-3919 (2003)

  9. Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation
    Ch. Hättig and A. Köhn
    J. Chem. Phys. 117, 6939-6951 (2002)

  10. Comment on: ‘Efficient calculation of canonical MP2 energies’ [P. Pulay, S. Saebø, K. Wolinski, Chem. Phys. Lett. 344 (2001) 543-552]
    A. Köhn and Ch. Hättig
    Chem. Phys. Lett. 358, 350-353 (2002)

  11. First order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis
    Ch. Hättig, A. Köhn and K. Hald
    J. Chem. Phys. 116, 5401-5410 (2002)

  12. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
    F. Weigend, A. Köhn and Ch. Hättig
    J. Chem. Phys. 116, 3175-3183 (2002)

  13. Theoretical Study on Clusters of Magnesium
    A. Köhn, F. Weigend and R. Ahlrichs
    Phys. Chem. Chem. Phys. 3, 711-719 (2001)

  14. Photodissociation spectroscopy of Ag4+ (N2)m, m = 0-4
    D. Schooss, S. Gilb, J. Kaller, M. M. Kappes, F. Furche, A. Köhn, K. May and R. Ahlrichs
    J. Chem. Phys. 113, 5361-5371 (2000)