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Sökning: WFRF:(Naderi Fereshteh)

  • Resultat 1-4 av 4
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1.
  • Bolaño, Iria, et al. (författare)
  • Pyridine-cyanoanthracene bonded exciplex
  • 2019
  • Ingår i: Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019. - : AIP Publishing. - 0094-243X .- 1551-7616. - 9780735419339 ; 2186
  • Konferensbidrag (refereegranskat)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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2.
  • Naderi, Fereshteh, et al. (författare)
  • Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens
  • 2017
  • Ingår i: Journal of Chemistry and Chemical Engineering. - : David Publishing Company. - 1934-7375 .- 1934-7383. ; 11, s. 30-30
  • Tidskriftsartikel (refereegranskat)abstract
    • Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C_60^(-n). Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C_120 is investigated. The calculations were performed for all possible spin states (for selected charge) and show the preference of low spin state. The energy difference between two C_60^(-3) and pairs C_60^(-1)- C_60^(-5) and C_60^(-2)- C_60^(-4) shows that the probability to create a charge alternation in fullerides is small.
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3.
  • Naderi, Fereshteh, et al. (författare)
  • The electronic structure of negatively charged fullerenes : From monomers to dimers
  • 2017
  • Ingår i: Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. - : Author(s). - 9780735415966 ; 1906
  • Konferensbidrag (refereegranskat)abstract
    • Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of negatively charged fullerenes C60 and fullerene dimers C120. The calculations were performed for all possible spin states. The obtained results can be used to understand the electronic structure of fullerides.
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4.
  • Abbafati, Cristiana, et al. (författare)
  • 2020
  • Tidskriftsartikel (refereegranskat)
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  • Resultat 1-4 av 4

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