the stacking mechanism of the 1h-4h proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. for quantitative description of this process by means of the quamtumchemicalmethod density functional theory (dft) the activation energy (

linear dynamic response of simply supported nanobeams subjected to a variable axial force is assessed by galerkin numerical approach. constitutive behavior is described by three functional forms of elastic energy densities enclosing nonlocal and strain gradient effects and their combination. linear stationary dynamics of nanobeams is modulated by an axial force which controls the global stiffne...

in this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-ca) to convert carbon dioxide to bicarbonate ion. density functional theory (dft) using b3lyp and ub3lyp functional and three split-valance including 6-31g*, 6-311g** and 6-311++g** basis sets were used to calculate the details of electronic structure and electronic energy of act...

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 ...

In this research, HMX energy derivatives with different carbon-containing fullerenes in different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, entha...

‎We consider four-dimensional lie groups equipped with‎ ‎left-invariant Lorentzian Einstein metrics‎, ‎and determine the harmonicity properties ‎of vector fields on these spaces‎. ‎In some cases‎, ‎all these vector fields are critical points for the energy functional ‎restricted to vector fields‎. ‎We also classify vector fields defining harmonic maps‎, ‎and calculate explicitly the energy of t...

In this study the chemical properties of B6C4Si and C16 Clusters connected vitamin C have been investigated using density functional theory (DFT). NMR parameters and HOMO- LUMO Gap energy are calculated by using density functional method (B3LYP) with 6-311G* basis set. Calculations show that HOMO- LUMO Gap energy of vitamin C decreases after connecting to B6C4Si or C16 cluster decreasing of HOM...

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 ...

to investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes b16n16 was optimized with hybrid density functional theory (b3lyp) using the epr-ii basis set, then cu, cu+, cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...