Showing papers in "Computational and Theoretical Chemistry in 2011"

TL;DR: In this article, the binding energies of 1-OH-BTA and 1-hydroxybenzotriazole with cuprous oxide (Cu 2 O) crystal have been simulated by molecular dynamics in water solution.

TL;DR: In this paper, the complete catalytic cycle of the reaction of glucose conversion to 5-hydroxymethylfurfural (HMF) by metal chlorides (MCl(3)) in 1-butyl-3-methylimidazolium chloride ([BMIM ]Cl) ionic liquid has been studied using density functional theory (DFT) calculations.

TL;DR: In this paper, the structure, stability and proton transfer in H-bonded complexes formed from interaction between uracil (U ) and NH 2 NO ( NA ) have been investigated using B3LYP, B3PW91 and MP2 methods with a wide range of basis sets.

TL;DR: In this paper, the antioxidant activity of 3,4-dihydroxyphenylpyruvic acid (3-4-DHPPA) was investigated using B3LYP/6-31+G*, 6-311++G** and Integral Equation Formalism Polarizable Continuum Model (PCM) methods.

TL;DR: In this paper, a detailed interpretation of the infrared spectra of the title compound was reported, and the theoretical spectrograms for FT-IR spectra were constructed by using the MOLVIB program.

TL;DR: In this paper, an intramolecularly polarisable multipolar electrostatic potential model for ethanol is presented. But the model is based on a machine learning method called Kriging to capture the way atomic multipole moments vary upon conformational change.

TL;DR: In this article, the interaction of 2-methylheptylisonicotinate (MHI) drug with (5,5) armchair single-wall carbon nanotube (SWNT) of finite length is studied using density functional theory.

TL;DR: In this paper, a series of metal-free organic D-π-A dyes employed in dye-sensitized solar cells (DSSCs) have been investigated by using the density functional theory (DFT/B3LYP/6-31G(d)) method.

TL;DR: In this article, the adsorption of selected guest molecules on the open Cu sites with different charge states in Cu BTC was examined by means of density functional methods, and it was shown that CO and O 2 are chemisorbed, whereas CO 2, H 2 and CH 4 are mainly physisorb.

TL;DR: In this article, the pyrolysis of phenethyl phenyl ether (PPE) as a dimeric lignin model compound was investigated by density functional theory methods at B3LYP/6-31G(d) level.

TL;DR: In this article, the behavior of N 2 O adsorbed on the external surface of H-capped (6, 0), (7, 0), and (8, 0)-zigzag single-walled boron nitride nanotubes was studied by means of DFT and ab initio calculations.

TL;DR: In this paper, the substitution of a single boron atom or two borons and nitrogen atoms in (4,4) and (8,0) Boron nitride nanotubes (BNNTs) by 3D transition metal atom has been systemically studied using first-principle calculations.

TL;DR: In this paper, the electronic structure and optical response of both dyes, free and bound to TiO 2 (one of the most common semiconductors used in DSSC), have been analyzed and compared using time-dependent density functional theory (TD-DFT) performing calculations both in real time and frequency domains.

TL;DR: In this paper, the magnetic properties and electron affinities of the Ni n (n ǫ⩽ 30) neutral and ionic clusters were studied using the density functional theory calculations with the PBE exchange-correlation energy functional.

TL;DR: In this paper, density functional theory (DFT) calculations are performed to investigate CO and O 2 adsorption as well as CO oxidation on the Au m Pd n (m ǫ+ǫ nǫ = 2-6) bimetallic clusters.

TL;DR: In this paper, the formation mechanisms of CO and CO 2 in cellulose pyrolysis were investigated by using density functional theory methods at B3LYP/6-31++G(d,p) level.

TL;DR: In this article, the B3LYP/6-311G(d,p) protocol has been used for structure optimization and all other computations of chrysoeriol and hispidulin.

TL;DR: In this article, Bocarsly et al. investigated the properties of pyridine-based catalytic systems for photochemical conversion of CO2 to methanol and other value-added products.

TL;DR: In this paper, the electronic structure and spectra of a series of tetraoxa[8]circulene derivatives are studied by the density functional theory (DFT) calculations.

TL;DR: In this article, the diffusion behavior of H3O+, H2O and Cl− in three decylamides of a-amino acids inhibitor membranes was investigated using a molecular dynamics simulation method.

TL;DR: In this paper, the authors present 12 problems in density functional theory that remain to be solved, with an emphasis on formal problems and on the construction of approximate density functionals, which could go a long way toward deepening understanding of the exact theory and toward improving the accuracy of electronic structure calculations.

TL;DR: In this article, the magnetism of the rhombohedral perovskite structure of NBT with neutral Na or Ti vacancies was investigated. But the results showed that an ideal NBT is non-magnetic.

TL;DR: In this paper, the molecular structures of asphaltenes contained in crude oil samples were determined and their behaviour in solution was studied at a full atomistic level by combining computer graphics, quantum mechanical calculations and forcefield based simulations.

TL;DR: In this paper, linear correlations between heat effects of the reactions of radical addition to fullerenes and the local curvature of the carbon surface have been found for the prognosis of chemical properties of higher (C78 and C84) and bulky (C540) fullerene.

TL;DR: In this article, density functional calculations of the structure, atomic charges, molecular electrostatic potential and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one.

TL;DR: In this paper, a mechanistic study using DFT calculation methods on an intramolecular acid catalyzed hydrolysis of maleamic (4-amino-4-oxo-2-butenoic) acids (Kirby's N-alkylmaleamic acids) was conducted.

TL;DR: In this article, the average diameter of a dodecanethiol-stabilized colloidal gold nanoparticles (AuNP) was estimated to be 3.75 ± 0.06 nm.

TL;DR: In this paper, the substitution of all 10 3 d transition metal atoms in a [8, 0] zigzag single walled boron nitride nanotube (BNNT) has been investigated with density functional theory based methods.

TL;DR: In this paper, a range of density functional theory (DFT) methods and basis sets along with the assumption of a closed-shell singlet state were used to estimate the well-to-well and adiabatic excitation energies of benzene and the linear polyacenes naphthalene through decacene.

TL;DR: In this paper, the intramolecular hydrogen bonding in 3-amino 2-iminomethyl acryl aldehyde (AIA) has been studied by ab initio and DFT calculations, and all possible conformers of the two tautomeric structures of the respective compound were fully optimized at HF, MP2 and B3LYP levels with 6-311++G∗∗ basis set.