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Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
(John Wiley & Sons Ltd, 2014-09)
The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin–spin coupling constants between atoms either involved or close to the ...
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(John Wiley and Sons Inc., 2017)
Condensation of the highest occupied molecular orbital within the electron localization function domains
(GURU NAK DEV UNIVERSITY, 2005)
Condensation of the highest occupied molecular orbital within the electron localization function domains
(GURU NAK DEV UNIVERSITY, 2005)
Orbital Localization Criterion as Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n=0-5) Clusters
(American Chemical Society, 2013-11)
A recently proposed Molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)5-n 2- (n=0-5). The method ...
Local reactivity descriptors from degenerate frontier molecular orbitals
(2009)
Conceptual Density Functional Theory (DFT) has proposed a set of local descriptors to measure the reactivity on specific sites of a molecule, as an example dual descriptor has been successfully used in analyzing interesting ...
Localization of a spin-orbit-coupled Bose-Einstein condensate in a bichromatic optical lattice
(2014-06-03)
We study the localization of a noninteracting and weakly interacting Bose-Einstein condensate (BEC) with spin-orbit coupling loaded in a quasiperiodic bichromatic optical lattice potential using the numerical solution and ...
Nonlinear photoassociation through exotic orbits
(2021-07-01)
We investigate the effects of a particular kind of orbits, which we call exotic orbits, on the process of classical molecular photoassociation. As a starting model system, we consider the process described by the Morse ...
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 ...