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Listar por palabra clave "CASPT2"

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Computational study on fluoride recognition by an urea-activated phthalimide chemosensor

Pérez Ruiz, Raúl; Griesbeck, Axel G.; Sampedro, Diego (Elsevier, 2012-07-22)

[EN] The mechanism of the fluoride anion recognition by an urea phthalimide chemosensor has been studied in detail by means of CASPT2//CASSCF calculations. Computational data are in well-agreement with changes in the ...

Mostrando ítems 1-1 de 1