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Träfflista för sökning "WFRF:(Simos Theodore E.) "

Search: WFRF:(Simos Theodore E.)

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1.
  • Abrikosov, Alexei I., et al. (author)
  • Multiscale study of crystal and electronic structure of Al defects in concrete
  • 2018
  • In: International Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018. - : Author(s). - 9780735417663 ; 2040
  • Conference paper (peer-reviewed)abstract
    • Possible crystal structures of aluminium defects in concrete materials are tested with reactive force filed ReaxFF. The ongoing project includes further refinement of the structures by semiempirical and ab initio methods.
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2.
  • Bolaño, Iria, et al. (author)
  • Pyridine-cyanoanthracene bonded exciplex
  • 2019
  • In: Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019. - : AIP Publishing. - 0094-243X .- 1551-7616. - 9780735419339 ; 2186
  • Conference paper (peer-reviewed)abstract
    • Exiplexes are a special kind of molecular complexes, which exist only due to a weak bond in an excited state. The theoretical description of these complexes requires the usage of multiconfigurational theory (CASSCF or RASSCF) followed by second order of perturbation theory. Formation of exiplex complex from pyridine and cyano-anthracene has been studied.
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