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Résultat(s) 1 - 15 résultats de 15 pour la requête '"SAPT"', Temps de recherche: 0,30s Affiner les résultats
  1. 1
    Intermolecular interaction energies with AROFRAG-A systematic approach for fragmentation of aromatic molecules
    Sujets: “...misc SAPT...”

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  2. 2
    An efficient method by combining different basis sets and SAPT levels
    Sujets: “...misc SAPT...”

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  3. 3
    Interaction energy of Cl2 and Br2 with H2 O Exchange, dispersion and density the crucial ingredients
    Sujets: “...misc SAPT...”

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  4. 4
    Complexes of helium with neutral molecules Progress toward a quantitative scale of bonding character
    Sujets: “...misc SAPT calculations...”

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  5. 5
    Nature of halogen-centered intermolecular interactions in crystal growth and design Fluorine-centered interactions in dimers in crystalline hexafluoropropylene as a prototype
    Sujets: “...misc MESP and SAPT characterizations...”

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  6. 6
    Physical nature of silane⋯carbene dimers revealed by state-of-the-art ab initio calculations
    Sujets: “...misc SAPT...”

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  7. 7
    Remarkable shifts of Csp2 -H and O-H stretching frequencies and stability of complexes of formic acid with formaldehydes and thioformaldehydes
    Sujets: “...misc SAPT2+ analysis...”

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  8. 8
    Dispersion interactions between neighboring Bi atoms in (BiH3 )2 and Te(BiR2 )2
    Sujets: “...misc SAPT...”

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  9. 9
    Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!
    Sujets: “...misc QTAIM and SAPT characterizations...”

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  10. 10
    Estimating and modeling charge transfer from the SAPT induction energy
    Sujets: “...misc SAPT...”

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  11. 11
    Revealing the physical nature and the strength of charge-inverted hydrogen bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and CCSD(T) methods
    Sujets: “...misc SAPT(DFT)...”

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  12. 12
    On the nature of interactions in the F2 OXe(…) NCCH3 complex Is there the Xe(IV)N bond?
    Sujets: “...misc SAPT...”

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  13. 13
    Structures and energetics of complexation of metal ions with ammonia, water, and benzene A computational study
    Sujets: “...misc DFT-SAPT...”

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  14. 14
    Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study
    Sujets: “...misc SAPT...”

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  15. 15
    Nature of the water/aromatic parallel alignment interactions
    Sujets: “...misc SAPT...”

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