the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...

Volume independence in large Nc gauge theories may be viewed as a generalized orbifold equivalence. The reduction to zero volume (or Eguchi-Kawai reduction) is a special case of this equivalence. So is temperature independence in confining phases. A natural generalization concerns volume independence in “theory space” of quiver gauge theories. In pure Yang-Mills theory, the failure of volume in...

The Coupled Wave Theory of Kogelnik has given a wellestablished basis for the comprehension of how light propagates inside a hologram. This theory gives an accurate approximation for the diffraction efficiency of volume phase holograms and volume absorption holograms as well. Mixed holograms (phase and absorption) have been also treated from the point of view of this theory. For instance, Guibe...

We consider the computation of the coexistence pressure of the liquid-solid transition of a system of hard spheres from direct simulation of the inhomogeneous system formed from liquid and solid phases separated by an interface. Monte Carlo simulations of the interfacial system are performed in three different ensembles. In a first approach, a series of simulations is carried out in the isother...

We incorporate the role of free volume in the density function of the amorphous structure and study its effects on the stability of such structures. The Density Functional Theory is used to explore this “Free Volume Model” of the supercooled structures. The Free energy minimization is carried out using the void concentration as a variational parameter. A critical value of this concentration exi...

We present and compare three elastoplastic models currently used for deformation of metallic glasses, namely, a von Mises model, a modified von Mises model with hydrostatic stress effect included, and a Drucker-Prager model. The constitutive models are formulated in conjunction with the free volume theory for plastic deformation and are implemented numerically with finite element method. We sho...