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@ARTICLE{Ruckenbauer:9524,
      author       = {Ruckenbauer, M. and Barbatti, M. and Müller, T. and
                      Lischka, H.},
      title        = {{N}onadiabatic {E}xcited-{S}tate {D}ynamics with {H}ybrid
                      ab {I}nitio {Q}uantum-{M}echanical/{M}olecular-{M}echanical
                      {M}ethods: {S}olvation of the {P}entadieniminium {C}ation in
                      {A}polar {M}edia},
      journal      = {The journal of physical chemistry / A},
      volume       = {114},
      issn         = {1089-5639},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PreJuSER-9524},
      pages        = {6757 - 6765},
      year         = {2010},
      note         = {This work was supported by the Austrian Science Fund within
                      the framework of the Special Research Program F16 (Advanced
                      Light Sources) and Project P18411-N19, by the project
                      FS397001-CPAMMS in the University Priority Research Area
                      Computational Science of the University of Vienna, and by
                      the COST Chemistry Action D37 Gridchem, Working Groups
                      PHOTODYN and ELAMS. Computational resources at the
                      Luna-cluster of the Institute for Computer Science were
                      accessed using the Vienna Grid Environment (VGE.
                      Calculations were partially performed at the Linux PC
                      cluster Schrodinger III of the computer center of the
                      University of Vienna.},
      abstract     = {A new implementation of nonadiabatic excited-state dynamics
                      using hybrid methods is presented. The current approach is
                      aimed at the simulation of photoexcited molecules in
                      solution. The chromophore is treated at the ab initio level,
                      and its interaction with the solvent is approximated by
                      point charges within the electrostatic embedding approach
                      and by a Lennard-Jones potential for the nonbonded
                      interactions. Multireference configuration interaction
                      (MRCI) and multiconfiguration self-consistent field (MCSCF)
                      methods can be used. The program implementation has been
                      performed on the basis of the Columbus and Newton-X program
                      systems. For example, the dynamics of
                      penta-2,4-dien-1-iminium (PSB3) and
                      4-methyl-penta-2,4-dien-1-iminium cations (MePSB3) was
                      investigated in gas phase and in n-hexane solution. The
                      excited-state (S(1)) lifetime and temporal evolution of
                      geometrical parameters were computed. In the case of PSB3
                      the n-hexane results resemble closely the gas phase data.
                      MePSB3, however, shows a distinct extension of lifetime due
                      to steric hindering of the torsion around the central bond
                      because of solute-solvent interactions.},
      keywords     = {Cations: chemistry / Imines: chemistry / Models, Molecular
                      / Molecular Conformation / Quantum Theory / Solvents:
                      chemistry / Time Factors / Cations (NLM Chemicals) / Imines
                      (NLM Chemicals) / Solvents (NLM Chemicals) / J (WoSType)},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing (FUEK411) / 411 - Computational
                      Science and Mathematical Methods (POF2-411)},
      pid          = {G:(DE-Juel1)FUEK411 / G:(DE-HGF)POF2-411},
      shelfmark    = {Chemistry, Physical / Physics, Atomic, Molecular $\&$
                      Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:20518515},
      UT           = {WOS:000278981900004},
      doi          = {10.1021/jp103101t},
      url          = {https://juser.fz-juelich.de/record/9524},
}