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Interaction of an Atomic Gas with Light Carrying Orbital Angular Momentum
(Optical Society of America, 2019)
The orbital angular momentum of light affects the response of point-like and extended systems. For a gas undergoing S-P transitions we show qualitative differences among collimated and tightly-focused light without and ...
Breit corrections to individual atomic and molecular orbital energies
(American Institute of Physics, 2018-01)
Several issues concerning Breit correction to electron-electron interaction in many-electron systems, which are important in precise atomic and molecular calculations, are presented. At first, perturbative versus self-consistent ...
Structure and electronic properties of (+)-catechin: Aqueous solvent effects
(Springer, 2014-02)
We report a study of the structure of (+)-catechin, which belongs to the family of the flavan-3-ols-one of the five most widely distributed phenolic groups. The biological activities and pharmaceutical utility of these ...
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)
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 ...
Stereoelectronic interactions and molecular properties: An NBO-based study of uracil
(American Chemical Society, 2003-07)
The contributions of stereoelectronic interactions to several molecular properties are used to analyze the propagation of information between different parts of the uracil molecule with a method that is based on the natural ...
Analysis of electron correlation effects and contributions of NMR J-couplings from occupied localized molecular orbitals
(American Chemical Society, 2012-01)
NMR J-coupling calculations at the secondorder of polarization propagator approach, SOPPA, are among the most reliable. They include a high percentage of the total electron correlation effects in saturated and unsaturated ...
Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
(Elsevier Science, 2012-05)
In the present work, the Atom Superposition and Electron Delocalization method has been applied in order to study the adsorption of cis-oleic acid on Ni(1 1 1) surface. This molecule presents two active functional groups, ...
On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
(American Institute of Physics, 2015-12)
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized ...