Publications by the Köhn Group

Publications of the Köhn Group

  1. 2023

    1. Black, J. A., Waigum, A., Adam, R. G., Shamasundar, K. R., & Köhn, A. “Towards an efficient implementation of internally contracted coupled-cluster methods.J. Chem. Phys. 158, 134801 (2023)
  2. 2022

    1. Ma, S., Liu, W., & Köhn, A. “Adsorption Geometries and Electronic Properties of a Dipolar Phosphonate-Based Monolayer on the NiO Surface.J. Phys. Chem. C 126, 5793–5804 (2022)
    2. Köhn, A., & Olsen, J. “Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators.J. Chem. Phys. 157, 124110 (2022)
    3. Stöckl, Y., Fellmeth, T., Bauer, F., Wank, B., Frey, W., Claasen, B., Zens, A., Köhn, A., & Laschat, S. “Chasing Polycyclic Natural Products: 5/6/5- or 5/6/6-Carbotricyclic Scaffold Construction via Stereodivergent Diels-Alder Reaction of Chiral Hydrindanes and Their Boron Complexes.Eur. J. Org. Chem. 2022, e202101416 (2022)
    4. Schnabel, J., Cheng, L., & Köhn, A. “High-accuracy Rb2+ interaction potentials based on coupled-cluster calculations.Phys. Rev. A 106, 032804 (2022)
    5. Gebhardt, P., Yu, X., Köhn, A., & Sedlmair, M. MolecuSense: Using Force-Feedback Gloves for Creating and Interacting with Ball-and-Stick Molecules in VR. Proceedings of the 15th International Symposium on Visual Information Communication and Interaction (pp. 1–5). Publication, New York, NY, USA: Association for Computing Machinery (2022)
    6. Zaverkin, V., Netz, J., Zills, F., Köhn, A., & Kästner, J. “Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.J. Chem. Theory Comput. 18, 1–12 (2022)
  3. 2021

    1. Waigum, A., Black, J. A., & Köhn, A. “A generalized hybrid scheme for multireference methods.J. Chem. Phys. 155, 204106 (2021)
    2. Schnabel, J., Cheng, L., & Köhn, A. “Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb₂+.J. Chem. Phys. 155, 124101 (2021)
    3. Netz, J., Mitrushchenkov, A. O., & Köhn, A. “On the Accuracy of Mean-Field Spin–Orbit Operators for 3d Transition-Metal Systems.Journal of Chemical Theory and Computation 17, 5530–5537 (2021)
    4. Schnabel, J., Kampschulte, T., Rupp, S., Denschlag, J. H., & Köhn, A. “Towards photoassociation processes of ultracold rubidium trimers.Phys. Rev. A 103, 022820 (2021)
  4. 2020

    1. Köhn, A., Black, J. A., Aoto, Y. A., & Hanauer, M. “Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method.Molecular Physics 118, e1743889 (2020)
    2. Werner, H.-J., Knowles, P. J., Manby, F. R., Black, J. A., Doll, K., Heßelmann, A., Kats, D., Köhn, A., Korona, T., Kreplin, D. A., Ma, Q., Miller, T. F., Mitrushchenkov, A., Peterson, K. A., Polyak, I., Rauhut, G., & Sibaev, M. “The Molpro quantum chemistry package.J. Chem. Phys. 152, 144107 (2020)
    3. Clark, W. P., Köhn, A., & Niewa, R. “The Quasi-Binary Acetonitriletriide Sr₃C₂N₂.Angew. Chem. Int. Ed. 59, 339–342 (2020)
  5. 2019

    1. Forschner, R., Knelles, J., Bader, K., Müller, C., Frey, W., Köhn, A., Molard, Y., Giesselmann, F., & Laschat, S. “Flavylium Salts: A Blooming Core for Bioinspired Ionic Liquid Crystals.Chem. Eur. J. 25, 12966–12980 (2019)
    2. Black, J. A., & Köhn, A. “Linear and quadratic internally contracted multireference coupled-cluster approximations.J. Chem. Phys. 150, 194107 (2019)
    3. Zens, A., Bauer, F., Kolb, B., Mannchen, F., Seubert, P., Forschner, R., Flaig, K. S., Köhn, A., Kunz, D., & Laschat, S. “Ni(NHC) Catalyzed Rearrangement of 1-Acyl-2-vinylcyclopropanes: Tackling a Mechanistic Puzzle by Combined Experimental and Computational Studies.Eur. J. Org. Chem. 2019, 6285--6295 (2019)
    4. Kats, D., & Köhn, A. “On the distinguishable cluster approximation for triple excitations.J. Chem. Phys. 150, 151101 (2019)
    5. Aoto, Y. A., Bargholz, A., Kats, D., Werner, H.-J., & Köhn, A. “Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order.J. Chem. Theory Comput. 15, 2291–2305 (2019)
    6. Höfener, S., Schieschke, N., Klopper, W., & Köhn, A. “The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory.J. Chem. Phys. 150, 184110 (2019)
    7. Köhn, A., & Bargholz, A. “The second-order approximate internally contracted multireference coupled-cluster singles and doubles method icMRCC2.J. Chem. Phys. 151, 041106 (2019)
  6. 2018

    1. Liu, W., Canola, S., Köhn, A., Engels, B., Negri, F., & Fink, R. F. “A model Hamiltonian tuned toward high level ab initiocalculations to describe the character of excitonic states in perylenebisimide aggregates.J. Comput. Chem. 39, 1979–1989 (2018)
    2. Kesharwani, M. K., Sylvetsky, N., Köhn, A., Tew, D. P., & Martin, J. M. L. “Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? the case of atomization energies.J. Chem. Phys. 149, 154109 (2018)
    3. Coughtrie, D. J., Giereth, R., Kats, D., Werner, H. J., & Köhn, A. “Embedded Multireference Coupled Cluster Theory.J. Chem. Theory Comput. 14, 693–709 (2018)
    4. Samanta, P. K., & Köhn, A. “First-order properties from internally contracted multireference coupled-cluster theory with particular focus on hyperfine coupling tensors.J. Chem. Phys. 149, 64101 (2018)
    5. Liu, W., Müller, L., Ma, S., Barlow, S., Marder, S. R., Kowalsky, W., Köhn, A., & Lovrincic, R. “The Origin of the π-π Spacing Change upon Doping of Semiconducting Polymers.J. Phys. Chem. C 122, 27983–27990 (2018)
  7. 2017

    1. Hietzschold, S., Hillebrandt, S., Ullrich, F., Bombsch, J., Rohnacher, V., Ma, S., Liu, W., Köhn, A., Jaegermann, W., Pucci, A., Kowalsky, W., Mankel, E., Beck, S., & Lovrincic, R. “Functionalized Nickel Oxide Hole Contact Layers: Work Function versus Conductivity.ACS Appl. Mater. Interfaces 9, 39821–39829 (2017)
    2. Aoto, Y. A., De Lima Batista, A. P., Köhn, A., & De Oliveira-Filho, A. G. S. “How to Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?J. Chem. Theory Comput. 13, 5291–5316 (2017)
    3. Lipparini, F., Kirsch, T., Köhn, A., & Gauss, J. “Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium.J. Chem. Theory Comput. 13, 3171–3184 (2017)
    4. Haenle, J. C., Bruchlos, K., Ludwigs, S., Köhn, A., & Laschat, S. “Rigidified Push–Pull Dyes: Using Chromophore Size, Donor, and Acceptor Units to Tune the Ground State between Neutral and the Cyanine Limit.Chempluschem 82, 1197–1210 (2017)
    5. Mühlhäuser, T., Savin, A., Frey, W., Baro, A., Schneider, A. J., Döteberg, H. G., Bauer, F., Köhn, A., & Laschat, S. “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, 13468–13480 (2017)
    6. Mai, S., Plasser, F., Pabst, M., Neese, F., Köhn, A., & González, L. “Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.J. Chem. Phys. 147, 184109 (2017)
    7. Wöhrle, T., Gündemir, R., Frey, W., Knecht, F., Köhn, A., & Laschat, S. “Thermotropic MIDA Boronates as a Case Study for the Role of Dipolar Interactions in Liquid Crystalline Self-Assembly.Chem. - A Eur. J. 23, 4149–4159 (2017)
  8. 2016

    1. Kühn, M., Mankel, E., Köhn, A., Mayer, T., & Jaegermann, W. “Doping mechanism of MoO₃ in 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl: A photoelectron spectroscopic study.Phys. Status Solidi Basic Res. 253, 1697–1706 (2016)
    2. Chang, K. Y. S., Fias, S., Ramakrishnan, R., & Von Lilienfeld, O. A. “Fast and accurate predictions of covalent bonds in chemical space.J. Chem. Phys. 144 (2016)
    3. Aoto, Y. A., & Köhn, A. “Internally contracted multireference coupled-cluster theory in a multistate framework.J. Chem. Phys. 144, 74103 (2016)
    4. Lamberts, T., Samanta, P. K., Köhn, A., & Kästner, J. “Quantum tunneling during interstellar surface-catalyzed formation of water: The reaction H + H₂O₂→ H₂O + OH.Phys. Chem. Chem. Phys. 18, 33021–33030 (2016)
    5. Aoto, Y. A., & Köhn, A. “Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method.Phys. Chem. Chem. Phys. 18, 30241–30253 (2016)
    6. Loke, I., Bentzinger, G., Holz, J., Raja, A., Bhasin, A., Sasse, F., Köhn, A., Schobert, R., & Laschat, S. “Synthesis of the AB ring system of clifednamide utilizing Claisen rearrangement and Diels-Alder reaction as key steps.Org. Biomol. Chem. 14, 884–894 (2016)
  9. 2015

    1. Liu, W., Lunkenheimer, B., Settels, V., Engels, B., Fink, R. F., & Köhn, A. “A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems.J. Chem. Phys. 143, 84106 (2015)
    2. Mondal, S., Mandal, S., Carrella, L., Jana, A., Fleck, M., Köhn, A., Rentschler, E., & Mohanta, S. “A series of MIICuII3stars (M = Mn, Ni, Cu, Zn) exhibiting unusual magnetic properties.Inorg. Chem. 54, 117–131 (2015)
    3. Georgieva, I., Aquino, A. J. A., Plasser, F., Trendafilova, N., Köhn, A., & Lischka, H. “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, 6232–6243 (2015)
    4. Lin, C. H., Pursley, D., Klein, J. E. M. N., Teske, J., Allen, J. A., Rami, F., Köhn, A., & Plietker, B. “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, 7034–7043 (2015)
    5. Heidt, T., Baro, A., Köhn, A., & Laschat, S. “Synthesis of Cembranoid Analogues through Ring-Closing Metathesis of Terpenoid Precursors: A Challenge Regarding Ring-Size Selectivity.Chem. - A Eur. J. 21, 12396–12404 (2015)
  10. 2014

    1. Diehl, F. P., Roos, C., Duymaz, A., Lunkenheimer, B., Köhn, A., & Basché, T. “Emergence of coherence through variation of intermolecular distances in a series of molecular dimers.J. Phys. Chem. Lett. 5, 262–269 (2014)
    2. Samanta, P. K., Mukherjee, D., Hanauer, M., & Köhn, A. “Excited states with internally contracted multireference coupled-cluster linear response theory.J. Chem. Phys. 140, 134108 (2014)
    3. Aquino, A. A. J., Borges, I., Nieman, R., Köhn, A., & Lischka, H. “Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes.Phys. Chem. Chem. Phys. 16, 20586–20597 (2014)
    4. Roos, C., Köhn, A., Gauss, J., & Diezemann, G. “The temperature dependence of vibronic lineshapes: Linear electron-phonon coupling.J. Chem. Phys. 141, 154110 (2014)
  11. 2013

    1. Borges, I., Aquino, A. J. A., Köhn, A., Nieman, R., Hase, W. L., Chen, L. X., & Lischka, H. “Ab initio modeling of excitonic and Charge-transfer states in organic semiconductors: The PTB1/PCBM low band gap system.J. Am. Chem. Soc. 135, 18252–18255 (2013)
    2. Köhn, A. “Complete basis set results in electron correlation methods using F12 theory.Chem. Model. 10, 32–63 (2013)
    3. Liu, W., Hanauer, M., & Köhn, A. “Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: Ic-MRCCSD(F12*).Chem. Phys. Lett. 565, 122–127 (2013)
    4. Glaser, T., Beck, S., Lunkenheimer, B., Donhauser, D., Köhn, A., Kröger, M., & Pucci, A. “Infrared study of the MoO₃ doping efficiency in 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (CBP).Org. Electron. Physics, Mater. Appl. 14, 575–583 (2013)
    5. Lunkenheimer, B., & Köhn, A. “Solvent effects on electronically excited states using the conductor-like screening model and the second-order correlated method ADC(2).J. Chem. Theory Comput. 9, 977–994 (2013)
    6. Köhn, A., Hanauer, M., Mück, L. A., Jagau, T. C., & Gauss, J. “State-specific multireference coupled-cluster theory.Wiley Interdiscip. Rev. Comput. Mol. Sci. 3, 176–197 (2013)
  12. 2012

    1. Evangelista, F. A., Hanauer, M., Köhn, A., & Gauss, J. “A sequential transformation approach to the internally contracted multireference coupled cluster method.J. Chem. Phys. 136, 204108 (2012)
    2. Pabst, M., Sundholm, D., & Köhn, A. “Ab initio studies of triplet-state properties for organic semiconductor molecules.J. Phys. Chem. C 116, 15203–15217 (2012)
    3. Hanauer, M., & Köhn, A. “Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory.J. Chem. Phys. 137, 131103 (2012)
    4. Hättig, C., Klopper, W., Köhn, A., & Tew, D. P. “Explicitly correlated electrons in molecules.Chem. Rev. 112, 4–74 (2012)
    5. Hanauer, M., & Köhn, A. “Meaning and magnitude of the reduced density matrix cumulants.Chem. Phys. 401, 50–61 (2012)
    6. Hanauer, M., & Köhn, A. “Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory.J. Chem. Phys. 136, 204107 (2012)
    7. Ambrosek, D., Köhn, A., Schulze, J., & Kühn, O. “Quantum chemical parametrization and spectroscopic characterization of the frenkel exciton hamiltonian for a J-aggregate forming perylene bisimide dye.J. Phys. Chem. A 116, 11451–11458 (2012)
  13. 2011

    1. Hanauer, M., & Köhn, A. “Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly.J. Chem. Phys. 134, 204111 (2011)
    2. Pabst, M., Lunkenheimer, B., & Köhn, A. “The triplet excimer of naphthalene: A model system for triplet-triplet interactions and its spectral properties.J. Phys. Chem. C 115, 8335–8344 (2011)
  14. 2010

    1. Pabst, M., Köhn, A., Gauss, J., & Stanton, J. F. “A worrisome failure of the CC2 coupled-cluster method when applied to ozone.Chem. Phys. Lett. 495, 135–140 (2010)
    2. Diehl, F. P., Roos, C., Jankowiak, H. C., Berger, R., Köhn, A., Diezemann, G., & Basché, T. “Combined experimental and theoretical study of the vibronic spectra of perylenecarboximides.J. Phys. Chem. B 114, 1638–1647 (2010)
    3. Hättig, C., Tew, D. P., & Köhn, A. “Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12.J. Chem. Phys. 132, 231102 (2010)
    4. Pabst, M., & Köhn, A. “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, 1639–1649 (2010)
    5. Köhn, A., & Tew, D. P. “Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12).J. Chem. Phys. 133, 174117 (2010)
    6. Köhn, A. “Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations.J. Chem. Phys. 133, 174118 (2010)
    7. Köhn, A., & Tew, D. P. “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.J. Chem. Phys. 132, 24101 (2010)
  15. 2009

    1. Köhn, A. “A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory.J. Chem. Phys. 130, 104104 (2009)
    2. Köhn, A. “Explicitly correlated connected triple excitations in coupled-cluster theory.J. Chem. Phys. 130, 131101 (2009)
    3. Sagvolden, E., Furche, F., & Köhn, A. “Förster energy transfer and davydov splittings in time-dependent density functional theory: lessons from 2-pyridone dimer.J. Chem. Theory Comput. 5, 873–880 (2009)
    4. Hanauer, M., & Köhn, A. “Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions.J. Chem. Phys. 131, 124118 (2009)
  16. 2008

    1. Köhn, A., Richings, G. W., & Tew, D. P. “Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence.J. Chem. Phys. 129, 201103 (2008)
    2. Pabst, M., & Köhn, A. “Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model.J. Chem. Phys. 129, 214101 (2008)
    3. Fückel, B., Köhn, A., Harding, M. E., Diezemann, G., Hinze, G., Basch́, T., & Gauss, J. “Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies.J. Chem. Phys. 128, 74505 (2008)
  17. 2007

    1. Köhn, A., & Tajti, A. “Can coupled-cluster theory treat conical intersections?J. Chem. Phys. 127, 44105 (2007)
  18. 2006

    1. Köhn, A., & Olsen, J. “Coupled-cluster with active space selected higher amplitudes: Performance of seminatural orbitals for ground and excited state calculations.J. Chem. Phys. 125, 174110 (2006)
    2. Hättig, C., Hellweg, A., & Köhn, A. “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, 1159–1169 (2006)
    3. Pecul, M., Pawłowski, F., Jørgensen, P., Köhn, A., & Hättig, C. “High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results.J. Chem. Phys. 124, 114101 (2006)
    4. Hättig, C., Hellweg, A., & Köhn, A. “Intramolecular charge-transfer mechanism in quinolidines: The role of the amino twist angle.J. Am. Chem. Soc. 128, 15672–15682 (2006)
    5. Gaertner, B., Köhn, A., & Himmel, H.-J. “The First End-On Bonded Superoxo Complexes of Ga and In: The Oxygen-Rich Compounds GaO₄ and InO₄.Eur. J. Inorg. Chem. 2006, 1496–1504 (2006)
  19. 2005

    1. Høst, S., Jørgensen, P., Köhn, A., Pawłowski, F., Klopper, W., & Hättig, C. “Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3.J. Chem. Phys. 123, 94303 (2005)
    2. Köhn, A., Gaertner, B., & Himmel, H. J. “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, 5575–5588 (2005)
    3. Köhn, A., & Olsen, J. “Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit.J. Chem. Phys. 122, 84116 (2005)
    4. Thøgersen, L., Olsen, J., Köhn, A., Jørgensen, P., Sałek, P., & Helgaker, T. “The trust-region self-consistent field method in Kohn-Sham density-functional theory.J. Chem. Phys. 123, 74103 (2005)
  20. 2004

    1. Köhn, A., & Hättig, C. “On the nature of the low-lying singlet states of 4-(Dimethyl-amino)benzonitrile.J. Am. Chem. Soc. 126, 7399–7410 (2004)
  21. 2003

    1. Fliegl, H., Köhn, A., Hättig, C., & Ahlrichs, R. “Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.J. Am. Chem. Soc. 125, 9821–9827 (2003)
    2. Köhn, A., & Hättig, C. “Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation.J. Chem. Phys. 119, 5021–5036 (2003)
    3. Köhn, A., Himmel, H. J., & Gaertner, B. “Why does a Ga₂ dimer react spontaneously with H₂, but a Ga atom does not? - A detailed quantum chemical investigation of the differences in reactivity between Ga atoms and Ga₂ dimers, in combination with experimental results.Chem. - A Eur. J. 9, 3909–3919 (2003)
  22. 2002

    1. Köhn, A., & Hättig, C. “Comment on ’efficient calculation of canonical MP2 energies ’[P. Pulay, S. Saebø, K. Wolinski, Chem. Phys. Lett. 344 (2001) 543-552].Chem. Phys. Lett. 358, 350–353 (2002)
    2. Weigend, F., Köhn, A., & Hättig, C. “Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations.J. Chem. Phys. 116, 3175–3183 (2002)
    3. Hättig, C., Köhn, A., & Hald, K. “First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis.J. Chem. Phys. 116, 5401–5410 (2002)
    4. Hättig, C., & Köhn, A. “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, 6939–6951 (2002)
  23. 2001

    1. Köhn, A., Weigend, F., & Ahlrichs, R. “Theoretical study on clusters of magnesium.Phys. Chem. Chem. Phys. 3, 711–719 (2001)
  24. 2000

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