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Modified genetic algorithms to model cluster structures in medium-size silicon clusters
(American Physical Society, 2004)
Genetic algorithms (GA) were used to investigate the stable isomers of silicon clusters. In order to find the cluster structures, a semiempirical energy function was used by the GA that were further optimized using ...
Curvophilic-curvophobic balance of monoalkyl-mannosides determines the magnitude of disturbance promoted in synthetic bilayers
(Elsevier B.V., 2019)
The principles governing surfactant-lipid interactions, involved in biological membrane solubilization and reconstitution processes, are a topic of great interest in the field of membrane biochemistry and biophysics. Among ...
Current in coherent quantum systems connected to mesoscopic Fermi reservoirs
(2012)
We study particle current in a recently proposed model for coherent quantum transport. In this model, a system connected to mesoscopic Fermi reservoirs (meso-reservoir) is driven out of equilibrium by the action of ...
Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons
(1976)
First excited singlet and triplet electric dipole polarizabilities are reported. The π polarizability is calculated by means of a modified Rayleigh–Schrödinger perturbation theory and an SCF‐LCAO basis. The σ contribution ...
Theoretical study of solvent effects in the 1,3 rearrangement in the allyl–fluoride system in polar media
(1989)
The influence of electrostatic solvent effects on the barrier for the internal return rearrangement in the allyl–fluoride model system has been analyzed. The solvent was modeled through the self‐consistent reaction field ...
Quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory
(1979)
Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of ...
The intramolecular conversion of monothioformic acid: An ab initio study
(1987)
A complete description of the rotational isomerism of monothioformic acid is presented. Ab initio results concerning the barrier heights and the energy difference between the stable isomers are in good agreement with the ...
Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states
(1972)
Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and ...
Charge effect in nuclepore filter
(1988)
Tests performed during long sampling periods with Nuclepore polycarbonate filters have shown that the collection efficiency for aerosols presents a strong time dependence. Significant amounts of electric charge measured ...