Showing papers in "Computational and Theoretical Chemistry in 2018"

TL;DR: In this paper, the electronic properties and structural stability of zigzag graphyne nanosheet are investigated with density functional theory (DFT) technique. And the interaction behavior of methanol and ethanol vapors on graphyne is also studied using DFT method.

TL;DR: A series of theoretical studies on the use of N-Thiazolyl-2-cyanoacetamide derivatives as corrosion inhibitors of aluminum in alkaline environment was carried out by using density functional theory (DFT), molecular dynamics (MD) simulation and Monte-Carlo (MC) simulation as discussed by the authors.

TL;DR: In this article, the analysis of the visible spectra of C213, C214 and C215 triphenylamine-based (TPA) dyes for Dye-sensitized solar cells (DSSCs) applications was performed in order to explore their effects on the geometrical and electronic properties.

TL;DR: In this paper, a comparative study of first row transition metals (from Sc to Zn) onto all available adsorption sites of the exterior surface of B12N12 nanocage has been performed by DFT method at B3LYP/def2-TZVP(-f) level of theory.

TL;DR: In this paper, the structural stability and electronic properties of zigzag graphdiyne nanosheet are studied using density functional theory (DFT) technique. And the adsorption behavior of DMA and trimethyl amine (TMA) vapor molecules is also investigated with DFT method.

TL;DR: In this article, the performance of EFV on carbon nanotubes was investigated by analyzing the optimized structure and interaction energy, and the results indicated that EFV can be adsorbed physically on the CNTs with a stable state.

TL;DR: In this article, the adsorption of bromomethane (CH3Br) onto the outer surface of the pristine armchair (5,5) single-walled aluminum nitride nanotube (AlNNT), boron nitride (BNNT) and silicon carbide nanotubes (SiCNT) were investigated using density functional theory (DFT).

TL;DR: In this article, the authors assessed eight density functionals that include CAM-B3LYP, LC- ω PBE, M11, MN12SX, N12X, B97, ω B97 and B97XD related to the Def2TZVP basis sets together with the SMD solvation model.

TL;DR: In this paper, the electron transfer occurs from an electron donor (D) to electron acceptor (A) units, and the results give the direction for optimizing the metal free organic dyes as efficient sensitizers/dyes in Dye-Sensitized solar cells and NLO applications.

TL;DR: In this paper, the selectivity and mechanistic aspects of cycloaddition between (Z)-C-(3,4,5-trimethoxyphenyl)-N-methyl-nitrone and (Z]-2-EWG-1,bromo-1-nitroethenes was explored and explained on the basis of DFT computational study.

TL;DR: In this article, the structural parameters responsible for the possibility of the occurrence of spin-crossover and/or valence tautomeric rearrangements have been identified and the calculations testified that correct theoretical representation of magnetic properties of the salt-like transition metal complexes of redox-active ligands requires detailed accounting for their exterior counter-ions.

TL;DR: In this article, the electronic properties and geometric stability of germanane nanosheet were explored using first-principle studies using density functional theory with van der Waals dispersion correction.

TL;DR: In this paper, a new antioxidant cascade was identified for melatonin and its metabolites by studying different antioxidant mechanisms: hydrogen atom transfer (HAT), radical adducts formation (RAF) and single electron transfer (SET).

TL;DR: In this article, the capacity of citric acid as a copper scavenger was analyzed using the Gibbs free energies, and the formation of the chelate complexes was studied using the single electron transfer mechanism with the FEDAM.

TL;DR: The surface structure of In2O3(1.1.0) surface and its effect on methanol synthesis from CO2 hydrogenation via HCOO route have been studied using combined density functional theory calculations and the atomistic thermodynamics method as mentioned in this paper.

TL;DR: In this article, the adsorption of para-nitrophenol (p-NP) on pristine/vacancy-graphene and Pt4-cluster doped graphene systems were investigated using density functional theory (DFT).

TL;DR: In this paper, a theoretical study was conducted to understand the nature and extent of non-covalent interaction between the aromatic surfaces of benzene and its substituted derivatives with hydrogen bond donors as well as lone pair containing molecules.

TL;DR: In this article, the effect of ammonia-water complex on the decomposition of carbonic acid was investigated at MP2 and CCSD(T) levels of theory, and the calculated bimolecular rate constant indicates that, except formic acid, ammonia water complex could perform better than all other catalysts.

TL;DR: In this paper, the density functional theory (DFT) calculations at B3LYP/6-311++G(d,p) level have been carried out on organic fluorosulfuric acids, in order to examine their acidities in gas-phase.

TL;DR: In this article, the exact solution of the one-dimensional Schrodinger equation with symmetric trigonometric double-well potential (DWP) is obtained via angular oblate spheroidal function.

TL;DR: In this article, a series of exciting conducting organic heterocyclic oligomers possessing the cyclopentadithiophene-4ththione-triazole-cyclopentaditiophene -4thione (DT-Tr-DT) as basic unit based on the donor-acceptor (D-A) approach were reported.

TL;DR: In this article, molecular dynamics simulations were employed to study the effect of solvents of varying polarity on the formation and morphology of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/2, 4,6-trinitro-toluene(TNT) cocrystal explosive.

TL;DR: In this article, the geometrical stability of bare (BSi), hydrogenated silicene (HSi), and hydrogen vacant silicane sheets (HvSi) is investigated.

TL;DR: In this article, the authors examined the adsorption behaviors of triatomic gas molecules (such as NO2, SO2 and CO2) on the buckled stanene nanosheets.

TL;DR: In this paper, the authors studied hydrogen adsorption on single-walled carbon hollows by means of DFT-D3 calculations and found that these structures adsorb H2 molecules significantly stronger (adsorption energy of −12.55 to −20.56

TL;DR: In this paper, the binding energies of C2F4I2 and C4F8I2 with NC(CH2)nCN (n = 0, 3:3) were investigated.

TL;DR: In this paper, density functional theory calculations have been performed to explore the changes in the electronic properties of Mg12O12 nanocluster through exohedral doping with nickel.

TL;DR: In this article, the binding affinity between p38 MAP kinase and various inhibitors through use of the fragment molecular orbital (FMO) method at MP2/6-31G∗ level in comparison to experimental values of half maximal inhibitory concentration (IC50) was evaluated.

TL;DR: In this paper, the geometries, stabilities, electronic and magnetic properties of small PdnAg (n = 1-8) clusters have been estimated within the frame work of density functional theory at B3P86/LANL2DZ level of theory.

TL;DR: In this paper, the density functional dispersion correction was calculated with the DFT-D3 method for an Au-embedded graphene single-atom catalyst (SAC) and an AuG-SAC doped with nitrogen at different locations for acetylene hydrochlorination.