- 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
  
• 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
  
• 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
  
• 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
  
• 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