Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

A new method for defining an energy density for the noninteracting kinetic energy of density functional theory is given. The resulting energy density is a density functional determined completely by the kinetic energy functional itself. Although this method is not constructive, it allows for a direct comparison between exact and approximate functionals pointwise in space. For simple systems, th...

Density functional theory is now the method of choice for calculating the electronic structure of complex systems, and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange–correlation energy. In the present pap...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

The thermodynamic functions such as enthalpy (H), Gibbs free energy (G) and entropy (S) ofPyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°C by usingGussian o3, software. First, the structural optimization of isolated Pyrazole was done in the gas phaseby appling the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G(d) basissets. Moreover, v...

 In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C20 in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized geometrically, then the calculations of the thermodynamic parameters were performed on all of them. In the following, changes in parameters of energy...

In this work, we investigate the following Kirchhoff-type equation with variable exponent nonlinearities u_{tt}-M(‖∇u‖²)△u+|u_{t}|^{p(x)-2}u_{t}=|u|^{q(x)-2}u. We proved the blow up of solutions in finite time by using modified energy functional method.