Response properties of embedded molecules through the polarizable embedding model

Article, Preprint English OPEN
Steinmann, Casper; Reinholdt, Peter; Nørby, Morten Steen; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard;
(2019)
  • Publisher: Wiley
  • Journal: volume 119issn: 0020-7608
  • Publisher copyright policies & self-archiving
  • Related identifiers: doi: 10.1002/qua.25717
  • Subject: Physics - Chemical Physics | polarizable embedding | response properties | computational spectroscopy | Multiskalasimulering / Multiscale modelling | QM/MM | VDP::Mathematics and natural scienses: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444 | molecular properties | VDP::Matematikk og naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444

Source at <a href=https://doi.org/10.1002/qua.25717>https://doi.org/10.1002/qua.25717</a>. The polarizable embedding (PE) model is a fragment‐based quantum‐classical approach aimed at accurate inclusion of environment effects in quantum‐mechanical response property c... View more
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