. "8"^^ . "Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu+ sites in FER. The CO stretching frequencies were calculated using omega(CO)/r(CO) scaling method relating frequencies determined using a high-level quantum-chemical (coupled clusters) method for simple carbonyls to CO bond lengths calculated using periodic DFT and QM-pot methods for the Cu+-zeolite system." . . "[4692B6CF020E]" . "6"^^ . "Periodick\u00FD DFT a kombinovan\u00FD QM-pot p\u0159\u00EDstup byl pou\u017Eit k\u00A0popisu interakce CO s\u00A0aktivn\u00EDmi centry (Cu+) v\u00A0zeolitech. CO vibra\u010Dn\u00ED frekvence v\u00A0syst\u00E9mu Cu+/FER byly vypo\u010Dteny omega(CO)/r(CO) \u0161k\u00E1lovac\u00ED metodou, kter\u00E1 je zalo\u017Eena na korelaci mezi CO frekvenc\u00ED (CCSD(T)) a CO vazebnou d\u00E9lkou (DFT) z\u00EDskanou na \u0159ad\u011B modelov\u00FDch molekul."@cs . . "Periodic DFT and combined quantum mechanics/interatomic potential function (QM-pot) models were used to describe the interaction of CO with the Cu+ sites in FER. The CO stretching frequencies were calculated using omega(CO)/r(CO) scaling method relating frequencies determined using a high-level quantum-chemical (coupled clusters) method for simple carbonyls to CO bond lengths calculated using periodic DFT and QM-pot methods for the Cu+-zeolite system."@en . "Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study" . . . "9631;9638" . "Studium interakce CO s aktivn\u00EDmi centry (Cu) v zeolitech: periodick\u00FD a hybridn\u00ED QM/IPF p\u0159\u00EDstup"@cs . "3"^^ . "546605" . "1089-5647" . . "Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study"@en . "109" . "Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study"@en . "Journal of Physical Chemistry. B" . "Bucko, T." . "\u0160ilhan, Martin" . "Benco, L." . "Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study" . . "Hafner, J." . . "Studium interakce CO s aktivn\u00EDmi centry (Cu) v zeolitech: periodick\u00FD a hybridn\u00ED QM/IPF p\u0159\u00EDstup"@cs . . . "P(LC512), Z(AV0Z4055905)" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . . "Cu-exchanged zeolites; carbon-monoxide"@en . "Bludsk\u00FD, Ota" . . . "-" . "Nachtigall, Petr" . . "RIV/61388963:_____/05:00023554!RIV06-MSM-61388963" . . "RIV/61388963:_____/05:00023554" . . .