We constructed new global potential energy surface for O + O2 → O3 reaction. It is based on high level electronic structure theory calculations and employs fitting by permutationally invariant polynomial functions. This method of surface construction takes full advantage of permutation symmetry of three O nuclei and allows reducing dramatically the number of ab initio data points needed for acc...

in this article, surface stress and nonlocal effects on the biaxial and uniaxial buckling of rectangular silver nanoplates embedded in elastic media are investigated using finite difference method (fdm). the uniform temperature change is utilized to study thermal effect. the surface energy effects are taken into account using the gurtin-murdoch’s theory. using the principle of virtual work, the...

The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...

The computational theory of 3D shape reconstruction from image contours proposed in this paper is based on the variational principles and has the theoretical framework suggested recently by Poggio [8] . By this theory. 3D shapes can be reconstructed from image contours by general physical constraint assumptions. namely the assumptions of minimum potential energy, isotropism and homogeneity of t...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

The present work reports the detailed B3LYP/6-311++G(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. All computations were carried out in gas phase attemperature 293.15 K and pressure 1 atm. Firstly; the potential energy surface (PES) of the groundstate of the mol...

The present investigation is to study the surface waves propagation with imperfect boundary between an isotropic elastic layer of finite thickness and a homogenous isotropic thermodiffusive elastic half- space with rotation in the context of Green-Lindsay (G-L model) theory. The secular equation for surface waves in compact form is derived after developing the mathematical model. The phase velo...

The most basic assumption of the classical nucleation theory (CNT) is to treat nucleus/liquid surface energy, r, as a macroscopic property having a value equal to that of a planar interface, r1. Therefore, when the CNT is used to analyze experimental data, the size dependence of surface energy is often neglected. To date, there has been no reliable method to measure the surface energy of the nu...