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Since the M06-2X functional has yielded excellent results for geometrical properties, this functional in combination with 6-311++G d 6-311++G dsen to perform a more detailed structural analysis.
According to the obtained results, the M06-2X functinnal in combination with a 6-311++G d 6-311++G det,preproduces experimental geometrical parameters with a good accuracy for basisdisetnces and bond angles in chalcone dereproduces
The M05-2X density functional in combination with several basis sets appears to be a useful tool for the study of the molecular structure and electronic properties of flavonoids and the possible nanostructures derived from them, and further applications to several molecular systems of this kind are being pursued in our laboratory.
We showed that the Ad-TGF-β transfection was still functional in combination with Smad7.
The M06-2X functinnal in combination with the polarizable continuum model in a state-specific formulation for excited-state solvation proved to be particularly reliable.
The cysteines may be functional in combination with a fixed length if that provides a particular secondary structure (beta-reverse turns [ 59], possibly also related their capability to function as chain terminators in the polymer network).
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Hence, measures of functional traits, functional diversity or functional composition, in combination with measures of species composition and diversity, may provide greater insights into the assembly processes that drive community composition and for gauging ecosystem stability in changing environments (Tilman et al. 1997).
Three studies measured functional skills as the only outcome [ 52- 54], 11 studies measured functional skills in combination with hand function [ 21, 29- 38, 60], three studies measured functional skills in combination with gross motor function [ 50, 51], and three studies measured functional skills in combination with both hand function and gross motor function [ 55- 57].
By using density functional theory in combination with nonequilibrium Green's functions method, we design a molecular rectifier base on acene molecule, which is connected by the zigzag and armchair graphene nanoribbons (GNRs).
By using the density functional theory in combination with the nonequilibrium Green's function method, we investigate the responses of structural evolution and electrical transport of armchair graphene nanoribbons to local torsion.
Using nonequilibrium Green's functions in combination with density-functional theory (DFT), we investigated the electronic transport properties of the silicon monatomic chains (SiMCs) with different geometries which were induced by the encapsulation of the carbon nanotubes (CNTs).
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