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Showing papers in "Computational and Theoretical Chemistry in 2013"


Journal ArticleDOI
TL;DR: In this paper, the structure and vibrational frequencies of the fundamental modes of the optimized geometry of N-(phenyl)-2,2-dichloroacetamide (NPA), N-(2-chloro phenyl), 2,2,dichloredichloromethane (2CPA) and 4CPA have been determined by DFT/B3LYP method.

109 citations


Journal ArticleDOI
Caijin Huang1, Xinxin Ye1, Cheng Chen1, Sen Lin1, Daiqian Xie2 
TL;DR: In this paper, the authors considered two reaction pathways of the CO oxidation: the Langmuir-Hinshelwood (LH) and the Eley-Rideal (ER) pathways and calculated energy barriers for these two reaction steps are as low as 0.42 and 0.37 eV, respectively.

106 citations


Journal ArticleDOI
TL;DR: Inspired by the wave function forms of exactly solvable algebraic Hamiltonians, this article presented several wave function ansatze for two-electron systems; they are size consistent; they include the (generalized) antisymmetrized geminal power, and a Slater determinant wavefunctions as special cases, and they can be solved with no greater than O(N5) scaling if all electrons are assumed to be paired, and with O (N6) scaling otherwise.

91 citations


Journal ArticleDOI
TL;DR: In this article, the primitive reactions in thiourea decomposition have been studied using HF, MP2 and DFT methods at various basis sets, and the calculated data can explain the reported results from thermal decomposition of ThIourea and ThIoS complexes.

79 citations


Journal ArticleDOI
TL;DR: Using density functional theory, the adsorption of NO 2 molecule on an AlN nanocone was investigated in terms of energetic, structural, electronic and field emission properties in this article.

73 citations


Journal ArticleDOI
TL;DR: In this paper, the authors presented a summary of structure- antioxidant activity relation of ferulic acid's stereoisomers and analyzed four antioxidant mechanisms important in free radicals scavenging: hydrogen atom transfer (HAT), sequential proton loss electron transfer (SPLET), single electron transfer-proton transfer (SET-PT), and transition metal chelation (TMC) by calculation of antioxidant descriptors and other related parameters.

72 citations


Journal ArticleDOI
TL;DR: A density functional theory study was carried out to investigate the electronic structure properties of pristine and nitrogen-doped (6, 0) carbon nanotubes (CNTs) as discussed by the authors.

61 citations


Journal ArticleDOI
TL;DR: In this paper, the effects of substituents and solvents on the ground state molecular geometry, dipole moments, polarizabilities and frontier orbital energies of aniline, N-methylaniline (NMA), NEA, DMA and DEA were computed by using the ab initio restricted HF-DFT self-consistent field method (B3LYP) with 6-31G* basis set in vacuum, ethanol and tetrahydrofuran.

60 citations


Journal ArticleDOI
TL;DR: In this article, it was shown that the PNOF5 energy is bounded from below by the APSG value and by the exact ground state energy, which is equivalent to the antisymmetrized product of strongly orthogonal geminal approach.

56 citations


Journal ArticleDOI
TL;DR: The B3PW91 hybrid density functional has been used for decades but its three empirical parameters were copied straightforwardly from the B3pW91 functional as mentioned in this paper, and the serious flaw of B3LYP for the enthalpies of formation of large organic molecules and the qualitative failure of b3LyP for organic chemical reactivity are caused by these arbitrary parameters.

55 citations


Journal ArticleDOI
TL;DR: In this paper, the effects of diffusion coefficient, fractional free volume, self-diffusion coefficient and interaction energy on the synergistic inhibition mechanism of three inhibitor membranes, including ODDCl −, ODDBr − and ODDI −, were investigated.

Journal ArticleDOI
TL;DR: In this paper, the Gibbs free energies of phosphate and sulfate adsorption on Fe-(hydr)oxide surfaces were estimated using a topological analysis of the electron density.

Journal ArticleDOI
Ruiqiu Liu1
TL;DR: In this article, a periodic density functional theory (DFT) calculation using plane waves was performed to systematically investigate the stable adsorption of H2O on Au(1.1) surface and the corresponding dehydrogenated reaction.

Journal ArticleDOI
TL;DR: In this paper, augmented Gaussian basis sets of triple and quadruple zeta valence qualities plus polarization functions for the atoms K, from Sc to Kr, Rb, and from Y to Xe are presented.

Journal ArticleDOI
TL;DR: In this paper, the structure, hydrogen bonding interaction, hydrophobic interaction and molecular aggregation in DMSO aqueous solutions with different concentrations were studied using molecular dynamics simulations.

Journal ArticleDOI
TL;DR: A second-order finite-difference numerical method to solve the widely used Poisson-Boltzmann equation for electrostatic analyses of realistic bio-molecules is explored and found to deliver more accurate and better-converged grid potentials than the classical method on or nearby the molecular surface.

Journal ArticleDOI
TL;DR: In this article, the molecular characteristics of Crocin (digentiobiosyl-8,8′-diapocarotene-8-8′)-8, 8′-oate; C44H64O24), naturally occurring carotenoid pigment compound, such as: the ionization potential (I), electron affinity (A), electronegativity (χ), electrophicility (ω), and hardness have been calculated using Density Functional Theory (DFT) approach with B3LYP/6-31G(d

Journal ArticleDOI
TL;DR: In this article, an improved deformed four-parameter exponential-type potential energy model for diatomic molecules is presented. But the model is not suitable for the 3 3 Σ g + state of Cs2 molecules.

Journal ArticleDOI
TL;DR: In this paper, a hierarchy of one-to n-center quantities (multi-center bonding indices) is defined, which can be easily decomposed into one-electron components, each of them partnered with a oneelectron function (natural adaptive orbital, NAdO).

Journal ArticleDOI
TL;DR: In this paper, the electronic properties of the B 12 N 12 sodalite like cage were found to be very sensitive to the presence of a toxic HCN molecule, so that E g of the cage was significantly decreased from 5.07 eV in pristine form to 2.96 eV after the HCN adsorption which would result in electrical conductance increment.

Journal ArticleDOI
TL;DR: In this paper, the activation and adsorption of CO2 over Cun clusters were investigated and the results provided sound evidence for chemisorption and activation of CO 2, on Cun (n = 7, 13, and 19) clusters with C-O bond stretched up to 1.20-1.30-A.

Journal ArticleDOI
TL;DR: In this paper, first-principles calculations based on density functional theory (DFT) were used to study the interfacial properties and its effect on visible light response for the hybrid graphene/anatase TiO2 nanocomposites (G/ATN).

Journal ArticleDOI
TL;DR: In this article, the growth sequence patterns of the naphthalene, anthracene, phenanthrene, phenalene, naphthacene, and pyrene clusters with up to 10 molecules were theoretically investigated with the all-atom OPLS potential.

Journal ArticleDOI
TL;DR: In this article, the approximate spatial distributions of the Pauli potential, one of the key quantities in the orbital-free density functional, for three crystalline systems: diamond, cubic boron nitride, and magnesium diboride, were presented.

Journal ArticleDOI
TL;DR: In this paper, a new model is proposed to correlate an important thermophysical properties like melting point and density of the most popular class of ionic liquids, alkyl imidazolium halide with the calculated second order perturbation stabilization energy, E(2 ).

Journal ArticleDOI
TL;DR: In this article, the stability and electronic structure of Pd n (n ǫ = 1-5) clusters supported on single vacancy graphene surface, and adsorption of an oxygen molecule on such clusters were studied in detail.

Journal ArticleDOI
TL;DR: In this article, the relative stability of uracil and its derivatives (5-fluorouracil, 5-chlorouracilic and 5-amino-6-methyluracil) were established using composite (G3MP2B3) and DFT (TPSS) methods.

Journal ArticleDOI
TL;DR: Li@3(6)Adz as mentioned in this paper is a 3D octupolar molecule with electride characteristics, in which the electron of the encapsulated Li atom is extruded from the cage of 3(6)-Adz forming diffused excess electron.

Journal ArticleDOI
TL;DR: In this article, the authors investigated the mechanism, kinetics and thermochemistry of the gas-phase reactions between CHF 2 CF 2 OCHF 2 and OH radical using the high level ab initio G2(MP2) and hybrid density functional MPWB1K/6-31+G(d,p) methods.

Journal ArticleDOI
TL;DR: In this article, a generalized antisymmetrized ordered products (GOPs) theory was proposed for the 2-particle reduced density matrix (2-RDM).