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Theoretical study of copper-carbonyls interaction in CU(CO)N (N=1-2) complexes
(2003)
We studied the dependence on the attraction between copper(0) and carbonyls in Cu(CO)n (n = 1-2) complexes using ab initio methodology. Oscillation in the equilibrium Cu-C distance, as well as on the interaction energy are ...
Theoretical study of the aggregation of d(10)-s(2) Au(I)-Tl(I) complexes in extended unsupported chains
(ELSEVIER, 2008)
Model compounds are used to study the metallophilic attraction between gold and thallium atoms. Ab initio calculations on dimers and tetramers in different distributions of the minimal units are analyzed. An attraction is ...
Theoretical study of the Au-ethylene interaction
(John Wiley, 1999)
The basis-set dependence and quasirelativistic and nonrelativistic effects on the Au - C2H4 interaction are examined at the ab initio level. The effects on the interaction energies are modulated by f-type polarization ...
Applying many-body expansion aiming to make ab in initio molecular dynamics more efficient
(Sociedade Brasileira de FísicaÁguas de Lindóia, 2013-05-13)
In this present work we present a methodology that aims to apply the many-body expansion to decrease the computational cost of ab initio molecular dynamics, keeping acceptable accuracy on the results. We implemented this ...
New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
(American Institute of Physics, 2012-02)
The adiabatic ionization potential of the BaOH radical, as generated in a laser vaporization-supersonic expansion source has been determined by laser photoionization experiments to be (4.55 ± 0.03) eV. This value supports ...
Exploratory conformational analysis of N-acetyl-L-tryptophan-N-methylamide. An ab initio study
(Elsevier Science, 2003-08-01)
The full conformational space of N-acetyl-L-tryptophan-N-methylamide was explored by ab initio MO computations. On the Ramachandran hypersurface of four independent variables E = E(φ, Ψ, χ1, χ2), 36 conformers were located ...
Ab initio study of the role of defects on the magnetic response and the structural, electronic and hyperfine properties of ZnFe2O4
(Elsevier Science SA, 2019-02-15)
In this work the effects of defects (oxygen vacancies, cationic inversion) on the structural, electronic and the magnetic response of the spinel ZnFe2O4 (ZFO) are studied by using a density functional theory (DFT) based ...
Structure and stability of graphene edges in O2 and H2 environments from ab initio thermodynamics
(Pergamon-Elsevier Science Ltd., 2014-11)
Edges play a determining role in the electronic and transport properties of graphene, how-ever, their actual morphology and configuration remain unknown. Using ab initio thermo-dynamics, we have systematically studied the ...