Front Cover: Photo‐Assisted CO/CO ₂ Methanation over Ni/TiO ₂ Catalyst: Experiment and Density Functional Theory Calculation (ChemCatChem 17/2022)

Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory

In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...

Calculation of phononic and thermal properties of the CaB2 using the perturbation density functional theory (Research Article)

In this paper, the phononic structure and Enthalpy of CaB2 compound in simple hexagonal and orthorhombic phase have been investigated. The calculations were performed using the pseudo-potential method in the framework of the density functional theory and using the Quantum-Espresso code. Using the group theory and the characteristic table of the composition point group, the phonon modes were ide...

Density functional theory calculation of edge stresses in monolayer MoS2

Kinetic studies of CO2 methanation over a Ni/γ-Al2O3 catalyst.

The production of methane by reacting CO2 with H2 (CO2 methanation) has the potential for producing synthetic natural gas, which could be exported using the existing infrastructure for the distribution of natural gas. The methanation of CO2 was investigated over a wide range of partial pressures of products and reactants using (i) a gradientless, spinning-basket reactor operated in batch mode a...

Ab initio study & Density functional investigational of Adenine & Thymine; Comparison of primitive Gaussian and NBO calculation

We have performed quantum-chemical ab initio in various basis sets at the Hartree-Fock andB3LYP levels for Adenine and Thymine with the program GAUSSIAN98. The Dipole,Quadrupole, Octapole and Hexadecapole moments and primitive in nine basis sets for thesemolecules are presented. The most stabilized forms of these molecules are observed in 6-311++G** basis set. We have evaluated coefficient hybr...