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@ARTICLE{EckertMaksic:15679,
      author       = {Eckert-Maksic, M. and Vazdar, M. and Ruckenbauer, M. and
                      Barbatti, M. and Müller, Th. and Lischka, H.},
      title        = {{M}atrix-controlled photofragmentation of formamide:
                      dynamics simulation in argon by nonadiabatic {QM}/{MM}
                      method},
      journal      = {Physical Chemistry Chemical Physics},
      volume       = {12},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PreJuSER-15679},
      pages        = {12719 - 12726},
      year         = {2010},
      note         = {M. E-M. and M. V. acknowledge support by the Ministry of
                      Science, Education and Sport of Croatia through the project
                      098-0982933-2920. The work in Austria (M. B, M. R. and H.
                      L.) was supported by the Austrian Science Fund within the
                      framework of the Special Research Program F16 (ADLIS) and
                      Project P18411-N19. The support by the COST D37 action,
                      WG0001-06 and the WTZ treaty between Austria and Croatia
                      (Project No. HR17/2008) is also acknowledged. The
                      calculations were performed on the Vienna Scientific Cluster
                      and on the Isabella cluster in Computing Center of the
                      University of Zagreb (SRCE).},
      abstract     = {The short-time photodynamics (2 ps) of formamide embedded
                      into an Ar matrix starting from the low-lying singlet
                      excited S(1) (n(0)π*) and S(2) (ππ*) states were explored
                      using a nonadiabatic photodynamics QM/MM approach. The
                      interaction between formamide and the Ar matrix is taken
                      into account at the MM level by means of Lennard-Jones
                      potentials. This is the first example of exploring
                      photodissociation of formamide with full nonadiabatic
                      dynamics in a matrix and it nicely illustrates importance of
                      considering environmental effects on photodissociation
                      behavior of the peptide bond. It is shown that embedding of
                      the formamide molecule in the argon matrix has strong impact
                      on the outcome of the process. This is illustrated by
                      formation of the 1:1 complex between ammonia and CO and
                      prevention of full separation of the NH(2)˙ and HCO˙
                      subunits in the NH(2)˙ + HCO˙ radical pair. In addition,
                      the argon matrix strongly influences the lifetime of the
                      S(1) state, which increases by 211 fs relative to the gas
                      phase.},
      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},
      pubmed       = {pmid:20737086},
      UT           = {WOS:000282643900044},
      doi          = {10.1039/c0cp00174k},
      url          = {https://juser.fz-juelich.de/record/15679},
}