نتایج جستجو برای: density functional theory calculations

تعداد نتایج: 1733596  

The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...

M. Ilkhani M. Mirzaei

We have performed density functional theory (DFT) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (SiNTs). To this aim, the structures of pristine and defective(5,5) SiNTs have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...

Journal: :The Review of High Pressure Science and Technology 2013

Journal: :Electronic structure 2022

Abstract A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm particularly useful for simulating physical systems considered difficult converge by standard solvers, particular metallic systems. The effectiveness of demonstrated on various applications.

Journal: :journal of physical & theoretical chemistry 2015
mehdi nabati mehrdad mahkam

tetrazole-containing compounds have been the subject of much recent research because of theirpotential as high energy density materials (hedms). in this work, theoretical studies on the 1htetrazolylderivatives of tetrahedrane were done at the density functional theory (dft) method withthe 6-31g(d) basis set without any symmetrical restrictions in order to find the structural andenergetically pr...

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