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@ARTICLE{Szymczak:11460,
      author       = {Szymczak, J.J. and Müller, T. and Lischka, H.},
      title        = {{T}he effect of hydration on the photo-deactivation
                      pathways of 4-aminopyrimidine},
      journal      = {Chemical physics},
      volume       = {375},
      issn         = {0301-0104},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {PreJuSER-11460},
      pages        = {110 - 117},
      year         = {2010},
      note         = {This work was supported by the Austrian Science Fund within
                      the framework of the Special Research Programs F16 (Advanced
                      Light Sources) and F41 (ViCoM) and Project P18411-N19.
                      Computer time at the Vienna Scientific Cluster (Project Nos.
                      70019 and 70151) and the Wroclaw Centre for Networking and
                      Supercomputing at Wroclaw University of Technology are
                      gratefully acknowledged.},
      abstract     = {The influence of water on the photo-deactivation process of
                      4-aminopyrimidine has been investigated by means of
                      microsolvation and continuum solvation models. Two- and
                      four-water models were used for the former purpose. Vertical
                      excitations, stationary points on the first excited singlet
                      surface, conical intersections (minima on the crossing seam)
                      and reaction paths have been investigated at the
                      state-averaged complete active space self-consistent field
                      (CASSCF) and multistate CAS perturbation theory to second
                      order (MS-CASPT2) levels of theory. A destabilizing effect
                      of 0.2-0.3 eV has been observed for n pi* states while the
                      pi pi* state is almost unaffected. The two-water model gives
                      already a good representation of hydration effects,
                      especially when combined with the continuum model. A small
                      enhancement of energy barriers (similar to 0.1 eV) is
                      observed leading to the conclusion that the photodynamics of
                      4-aminopyrimidine should be affected only little by these
                      solvent effects. (C) 2010 Elsevier B.V. All rights
                      reserved.},
      keywords     = {J (WoSType)},
      cin          = {JSC},
      ddc          = {540},
      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},
      UT           = {WOS:000281706200014},
      doi          = {10.1016/j.chemphys.2010.07.034},
      url          = {https://juser.fz-juelich.de/record/11460},
}