ListarQFA_Articles por tema "Branching points"

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    • closedAccess   Theoretical study on the reaction mechanism of VO2 + with propyne in gas phase 

      Gracia, Lourdes; Polo Ortiz, Victoriano; Sambrano, Julio; Andres, Juan American Chemical Society (2008-02)
      Possible molecular mechanisms of the gas-phase ion/molecule reaction of VO2+ in its lowest singlet and triplet states (1A1/3A‘ ‘) with propyne have been investigated theoretically by density functional theory (DFT) methods. ...