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Mostrando ítems 141-150 de 1594
Reductive hydrogen elimination by an iron metal center. Feq (q=+ 1,0,-1). A semiempirical molecular orbital study
(Facultad Experimental de Ciencias de la Universidad del Zulia, 2011)
Changing inter-molecular spin-orbital coupling for generating magnetic field effects in phosphorescent organic semiconductors
(American Institute of Physics (AIP), 2014)
New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.
(Journal of Physics B: Atomic and Molecular Physics, 1980)
The modified Slater orbitals (MSO) basis set is utilised in calculation of the
electronic valence population and the electric dipole moments in AH and AB systems, A
and B being a second-row elements (from B to F). The ...
SERS, Molecular Dynamics and Molecular Orbital Studies of the MRKDV Peptide on Silver and Membrane Surfaces
(AMER CHEMICAL SOC, 2011-03-17)
The MRKDV peptide, structurally associated
9 with an immunomodulatory protein, was studied using surface
10 enhanced Raman scattering (SERS), molecular dynamics (MD)
11 simulations, and quantum chemical calculations. ...
SPIN-ORBIT EFFECTS METAL-METAL-MULTIPLE BONDED M2X2 HALIDE COMPLEXES
(Sociedad Chilena de Química, 2004)
Closed-orbit dependence on the field direction in the anisotropic diamagnetic Kepler problem
(2014-04-23)
The classical orbits of an electron with anisotropic mass interacting with a Coulomb center in the presence of a magnetic field are investigated. It is shown that the shape and duration of the closed orbits depend on the ...
Implementación de un método de orbitales moleculares de fragmentos para cualquier partícula en el paquete computacional LOWDIN
(2014)
En el presente trabajo se propone el método de orbitales moleculares de fragmentos bajo la aproximación del orbital molecular para cualquier partícula (APMO-FMO). Esta metodología se convierte en una extensión del método ...
The Polarization Propagator Approach as a Tool to Study Electronic Molecular Structures from High-Resolution NMR Parameters
(Elsevier, 2013)
Polarization propagators (PP) are powerful theoretical tools that allow carrying out a deep analysis of the electronic mechanisms underlying any molecular response property. The inner projections of the PP and contributions ...
Conformational and structural analysis of 2-allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide as probed by matrix-isolation spectroscopy and quantum chemical calculations
(Elsevier Science, 2009-02)
2-Allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (ABIOD) has been studied by matrix-isolation infrared spectroscopy and quantum chemical calculations. A conformational search on the B3LYP/6-311++G(3df,3pd) potential energy ...