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@ARTICLE{Lupieri:201268,
      author       = {Lupieri, Paola and Ippoliti, Emiliano and Altoè, Piero and
                      Garavelli, Marco and Mwalaba, M. and Carloni, Paolo},
      title        = {{S}pectroscopic {P}roperties of {F}ormaldehyde in {A}queous
                      {S}olution: {I}nsights from {C}ar−{P}arrinello and
                      {TDDFT}/{CASPT}2 {C}alculations},
      journal      = {Journal of chemical theory and computation},
      volume       = {6},
      number       = {11},
      issn         = {1549-9626},
      address      = {Washington, DC},
      publisher    = {American Chemical Society (ACS)},
      reportid     = {FZJ-2015-03573},
      pages        = {3403 - 3409},
      year         = {2010},
      abstract     = {We present Car-Parrinello and Car-Parrinello/molecular
                      mechanics simulations of the structural, vibrational, and
                      electronic properties of formaldehyde in water. The
                      calculatedproperties of the molecule reproduce experimental
                      values and previous calculations. The n->π* excitation
                      energy, calculated with TDDFT and CASPT2, agrees with
                      experimental data.In particular, it shows a blue shift on
                      going from the gas phase to aqueous solution. Temperature
                      and wave function polarization contributions have been
                      disentangled.},
      cin          = {GRS / IAS-5},
      ddc          = {540},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-5-20120330},
      pnm          = {899 - ohne Topic (POF2-899)},
      pid          = {G:(DE-HGF)POF2-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000283884300013},
      doi          = {10.1021/ct100384f},
      url          = {https://juser.fz-juelich.de/record/201268},
}