Showing papers in "Computational and Theoretical Chemistry in 2012"

TL;DR: In this paper, the formation and observed properties of noncovalent complexes can be fully explained in terms of electrostatics/polarization plus dispersion as the driving forces; this straightforward interpretation is based largely upon physical observables, including electrostatic potentials, geometries, interaction energies and electric fields.

TL;DR: In this article, the reduced density gradient (RDG) is applied to three molecular crystals, spanning a wide range of NCI classes, to compare the NCI description obtained using the RDG of the electron density (ED) derived from single-crystal X-ray diffraction data with that calculated from the reduction gradient of the corresponding Independent Atom Model (IAM) density.

TL;DR: In this paper, the stability and electronic properties of planar and tubular nanotubes are examined by means of density-functional theory tight-binding method depending on the composition and the type of surface OH arrangement.

TL;DR: In this article, the effect of increasing the length of the polyenic π-spacer (C C ) in polymeric chain containing POM cluster and the influence of the nature of the acceptor moiety on the second-order nonlinear optical (NLO) properties have been studied by using the TDDFT calculations.

TL;DR: In this article, the stability of Li intercalated 2H- and 1T allotropes of Molybdenum disulfide (Li x MoS 2 ) was studied within a density-functional theory framework as function of the Li content ( x ) and the intercalation sites.

TL;DR: In this article, the electron-rich adducts of the C 60 with 3,6-diaryl-1,2,4,5-tetrazines of variable electron withdrawing and donating character were studied theoretically.

TL;DR: In this paper, the competition of chalcogen bond, halogen bond and hydrogen bond in SCS HOX and SeCSe HOX (X = Cl and Br) complexes has been investigated with quantum chemical calculations at the MP2/aug-cc-pVTZ level.

TL;DR: In this paper, the density functional theory (DFT) calculations at the B3LYP/6-31G * level were performed to investigate the adsorption of phenol on the pristine, Ga-, and In-doped (4,4) armchair single-walled boron nitride nanotubes (BNNTs).

TL;DR: In this paper, a comprehensive study of three mechanisms of phenolic chain-breaking antioxidant action, i.e., hydrogen atom transfer (HAT), Single Electron Transfer-Proton Transfer (SET-PT), and Sequential Proton-Loss Electron-Transfer (SPLET), for eight naturally occurring flavonoids (polyphenols): apigenin, luteolin, fisetin, kaempferol, quercetin quercETin, epicatechin, taxifolin and cyanidin, is presented.

TL;DR: In this article, the pyrolysis processes of xylopyranose (a recyclable monomer of xylan) are investigated by using density functional theory (DFT) methods at B3LYP/6-31++G(d,p) level.

TL;DR: In this article, a theoretical study was performed to examine intermolecular halogen bonds interactions in F Ar X⋯NCY complexes (X=Cl, Br and Y=H, F, Cl, Br, OH, NH 2, CH 3 and CN).

TL;DR: In this paper, the absorption spectrum of spinach plastocyanin protein is studied at time dependent density functional theory level, and the role of the protein is considered by a hybrid quantum mechanics/molecular mechanics method, where electrostatic interactions between the active site and the rest of the molecule have been shown to modify greatly the properties of the system.

TL;DR: In this article, the binding energy of neutral and anionic urea to copper oxide and elemental copper, the main complexes believed to participate in surface cleaning of deep eutectic solvent, was investigated at the molecular level.

TL;DR: In this paper, the N NO 2 trigger bond lengths of the HMX and its polymer-bonded explosives with F 2311 polymer binder were obtained under different temperatures, and discussed in terms of their relations with sensitivity.

TL;DR: In this article, the density functional theory including dispersion correction (DFT-D3) has been used to investigate the adsorption of methane on carbon models of coal surface, including C 6 H 8, pyrene, and coronene.

TL;DR: In this article, a series of furazano[3,4-b]pyrazine derivatives with different substituents or nitrogen-containing heterocycles were studied by using density functional theory.

TL;DR: In this paper, a set of 15 lanthanide-containing model systems was used to evaluate the performance of 15 commonly available density functionals (SVWN, SPL, BLYP, G96lyP, mPWLYP, B3PW91, BB95 and mPWB95) in geometry determination, benchmarked against MP2 calculations.

TL;DR: In this article, the potential energy surface of the most stable configurations of elementary Au m and Ag n clusters, as well as Au m Ag n (5 ǫ m + 12 ) binary clusters are searched.

TL;DR: In this paper, a representation based on the hyperspherical harmonics expansion is given for the potential energy surfaces for the interactions of H 2 O with H 2, N 2 and O 2.

TL;DR: In this paper, a methodology for the study of electron density shift in intramolecular interactions has been described, which has been tested in an intermolecular complex and compared to the electron density shifts obtained as the difference between the complex and the isolated monomers.

TL;DR: In this paper, the B-ring of isoflavonoids was found to be the active center and the hydrogen atom transfer (HAT) appeared as a major mechanism which contributes much in antioxidant action in gas phase.

TL;DR: In this paper, the geometrical structures of (Al 2 O 3 ) n (n ǫ = 1-7) clusters via genetic algorithm plus density functional theory method were obtained.

TL;DR: In this article, the authors extended the non-covalent interaction (NCI) index to include ionic interactions, thus confirming its ability to detect both electronic and electrostatic effects.

TL;DR: In this paper, the percolation threshold for water clusters is around 0.151 and for glucose clusters it is around 1.5%. But, the authors did not consider the effect of hydrogen bond interactions.

TL;DR: In this paper, the analysis of interrelation among halogen bond, hydrogen bond and weak N⋯C interaction in the (CH3X)(HNC)(HCN) complexes (X = Cl, Br) was performed on the basis of MP2 calculations.

TL;DR: Most significantly, complete replacement of pyrrole nitrogens in the NiP with phosphorus atoms produces the species, NiP(P)4, with the structural and electronic features drastically different from the original NiP, implying the feasibility of its synthesis.

TL;DR: The equilibrium structures of bicuculline conformers have been obtained by geometry optimizations using density functional theory (DFT) calculations at the B3LYP/6-311G(d,p) level of theory and the specific site of interaction of BIC with GABA receptor has been calculated.

TL;DR: In this article, the molecular structure and radical scavenging activity of six new synthesized hydroxychalcones have been explored by using density functional theory (DFT) with the B3LYP exchange correlation functional.

TL;DR: In this article, the authors investigated conformations of poly(3-hexylthiophene) oligomers up to the decamer and torsional potentials up to a dodecamer.

TL;DR: In this paper, the geometry optimization of the neutral molecules An@C28 (An = Th -Md) was carried out using the DFT based Dmol3 method, and the effective charges on the atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol3.