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ONIOM study of dissociated hydrogen and water on ZnO surface
(Wiley-Blackwell, 2012-10-05)
ONIOM calculations using CCSD theory have been performed to study the dissociation of hydrogen and water molecules on ZnO surface. Three different cluster models were used to study the influence of ONIOM layer size at the ...
ONIOM study of dissociated hydrogen and water on ZnO surface
(Wiley-Blackwell, 2012-10-05)
ONIOM calculations using CCSD theory have been performed to study the dissociation of hydrogen and water molecules on ZnO surface. Three different cluster models were used to study the influence of ONIOM layer size at the ...
Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
(Soc Brasileira Quimica, 2015-05-01)
In this study we examine the electronic and molecular structures of the [5(1) knot center dot center dot center dot(PF6)(10)](+) pentafoil knot system and report calculated interaction energies that result from halides (X ...
Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
(Soc Brasileira Quimica, 2015)
Theoretical study of molecular and electronic structures of 5(1) knot systems: two-layered ONIOM calculations
(Soc Brasileira Quimica, 2015)
ONIOM study of dissociated hydrogen and water on ZnO surface
(Wiley-Blackwell, 2014)
8(19) molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach
(Springer, 2021-02-01)
The present work analyzes the electronic and molecular properties of the 8(19) ([Fe(II)(4)]Cl) and metal-free knot ligand complexes obtained from X-ray crystal structure of molecular 8(19) knot complex [Fe(II)(4)(PF6)(7)]Cl. ...
Theoretical study of thermochemical properties using composite methods adapted to ONIOM
(Sociedade Brasileira de Química, 2012)
Theoretical calculations of the proton affinities of n-alkylaimines using the ONIOM method.
(Soc Brasileira QuimicaSao PauloBrasil, 2006)