density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). this study is conducted at b3lyp/6-31g* level of theory. sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. both internal and external adsorption on nanotubes is increased with the angle of interact...

although extensive experimental work has been carried out during the last several years, experimental reaction rate constants are available only for hundreds of compounds. therefore, it is useful to develop a theoretical prediction method, which can be used to obtain estimates of the necessary kinetic parameters. one of the most successful approaches to predict chemical properties starting only...

to calculation non-bonded interaction of the [cocl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride b18n18 nano ring. thus, the geometry of b18n18 nano ring has been optimized by b3lyp method with epr-ii (electron paramagnetic resonance) basis set and geometry of the [cocl6]3- complex has been optimized at b3lyp method with aldrich’s vtz basis set and stuttgart rsc 1...

in the present work, the regioselectivity for a series of diels–alder reactions (4 reactions) has beenstudied using hardness, electrophilicity and polarizability of products.furthermore,thermodynamicand kinetic calculations have been done. in all results predicted pararegioisomer is more favorableregioisomerinthese investigated reactions.all calculations have been done at the dft-b3lyp/6-31g(d)...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

We propose an approach to perform orbital-free density functional theory calculations in a nonperiodic setting using the finite-element method. We consider this a step towards constructing a seamless multi-scale approach for studying defects like vacancies, dislocations and cracks that require quantum mechanical resolution at the core and are sensitive to long range continuum stresses. In this ...

in this article, the crystallization of polyethylene is investigated by the modified weighted density approximation. also, a direct correlation function of polyethylene based on the rism theory is used. the free energy of a polyethylene is calculated using the density functional theory. the crystallization and also the solid and liquid densities of polyethylene are calculated and compared with ...

In this chapter we provide an overview of the recently developed coarse-graining technique for orbital-free density functional theory that enables electronic structure calculations on multi-million atoms. The key ideas involved are: (i) a local real-space formulation of orbital-free density functional theory; (ii) a finite element discretization of the formulation; (iii) a systematic means of a...

The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be suitable. It is thus desirable to reduce the computational cost of pp-RPA so that it can be efficiently applied to larger molecules and even solids. This pap...

a new mixed  halo chromate  nanoparticle compound was synthesised and characterized. triphenylphosphonium trifluoroiodochromate (iii)[p(c6h5)3h]+[crf3i]- nanoparticle was synthesized by using triphenylphosphonium  iodide reaction with crf3, in the presence of  3-mercaptopropionic acid. this method is a simple and direct method. the product was characterized by spectroscopic and analytical metho...