- Development of new quantum chemical methods - Structures and properties of molecules in the excited electronic state

• Applicant: Professor Dr. Andreas Köhn
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2011 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 201645651

• Final Report Year: 2014

Final Report Abstract

No abstract available

Publications

• Ab initio studies of triplet-state properties for organic semiconductor Molecules. Journal of Physical Chemistry C, Vol. 116. 2012, Issue 29, pp. 15203–15217.
  M. Pabst, D. Sundholm, A. Köhn
  (See online at https://doi.org/10.1021/jp302010a)
• Perturbative Treatment of triple excitations in internally contracted multireference coupled cluster Theory. Journal of Chemical Physics, Vol. 136. 2012, 204107.
  M. Hanauer und A. Köhn
  (See online at https://doi.org/10.1063/1.4718700)
• Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: ic-MRCCSD(F12*). Chemical Physics Letters, Vol. 565. 2013, pp. 122-127.
  W. Liu, M. Hanauer, A. Köhn
  (See online at https://doi.org/10.1016/j.cplett.2012.12.052)
• Solvent effects on electronically excited states using the conductor-like screening model and the second-order correlated method ADC(2). Journal of Chemical Theory and Computation, Vol. 9. 2013, Issue 2, pp 977–994.
  B. Lunkenheimer und A. Köhn
  (See online at https://doi.org/10.1021/ct300763v)
• Emergence of coherence through variation of intermolecular distances in a series of molecular dimers. Journal of Physical Chemistry, Vol. 5. 2014, Issue 2, pp 262–269.
  F. P. Diehl, C. Roos, A. Duymaz, B. Lunkenheimer, A. Köhn und Th. Basché
  (See online at https://doi.org/10.1021/jz402512g)