Showing papers in "Computational and Theoretical Chemistry in 2017"

TL;DR: The Tsinghua Global Minimum (TGMin) algorithm as discussed by the authors is based on the Basin-Hopping algorithm to find the global minima of nanoclusters, as well as periodic systems.

TL;DR: In this article, a density functional theory (DFT) method with B3LYP-D and MPW1PW91 functionals is carried out to explicate the adsorption properties of small unsaturated hydrocarbons (acetylene and ethylene molecules) on the surfaces of pristine and Ni-decorated B12P12 nano-clusters.

TL;DR: In this article, the electronic and ethanol adsorption properties of hydrogenated 2D borophene nanosheet device are studied through non-equilibrium Green's function (NEGF) and density functional theory (DFT) method.

TL;DR: In this article, the sensitivity of the B 36 borophene toward HCN molecules is theoretically investigated, showing that the electronic properties of HCN/borophene adducts are strongly dependent on the molecular adsorption configuration.

TL;DR: In this article, the structural properties, reactivity and electronic sensitivity of a newly synthesized borazine-like ring doped nanographene (BNG) to NO2 gas were investigated by means of density functional theory.

TL;DR: In this paper, the structural and vibrational properties of 4-Aminopyridinium monophthalate (4-APMP) were examined using hybrid GGA, meta-GGA, range-separated hybrid and long-range (LR) corrected models (B3lyP, B3PW91, M062X, HSEh1PBE, CAM-B3LYP, LC-BLYP and ωB97XD levels of density functional theory) with 6-311G(d,p) basis set in

TL;DR: A robust JAVA-based algorithm for automatically generating the HIR parameters using data from the electronic structure calculations is presented, shown to be reliable via different types of test cases and a powerful tool for calculating accurate thermodynamic data for a wide range of systems on-the-fly.

TL;DR: The CBS Limit Extrapolation Calculator was developed to perform the asymptotic convergence of energies and other properties to their complete basis set limit in Quantum Chemistry and it was written in a JavaScript programming language.

TL;DR: In this article, DFT calculations of the redox potential for the ferrocenium/ferrocene couple in acetonitrile were performed using a set of functionals including PBE, B3LYP, M05, M06, M6L and ω B97X-D along with different basis sets.

TL;DR: In this article, the density functional theory calculation is performed for electronic and nonlinear optical properties of C20 fullerene substitutionally doped with 2nd row transition metal (Zirconium (Zr), molybdenum (Mo), ruthenium (Ru), and palladium (Pd)).

TL;DR: In this article, the sensor properties of single-walled boron nitride nanotubes towards acetone were investigated by investigating the intermolecular interactions of acetone with a serials of pristine and doped BNNTs.

TL;DR: In this article, a parallel-tempering molecular dynamics (DFTB) algorithm was used to optimize the structure of noble metal clusters without pre-screening for the neutral and charge states (−1, 0, +1).

TL;DR: In this article, the authors demonstrate the potential applicability of TiO2/WSe2 nanocomposite as a highly sensitive molecule sensor for SO2 and SO3 molecules.

TL;DR: In this article, the authors present an implementation of the basin-hopping algorithm for the optimization of the potential energy of nanoclusters that combines two different types of moves, namely shape-changing moves and exchange moves, aimed at the exploration of the nanoalloy homotops via swapping of pairs of atoms of different species.

TL;DR: In this article, the doping effects of nitrogen or boron atom on the stability of defective graphene supported Ni n (n ǫ = 1-6) clusters using density functional theory (DFT) approaches.

TL;DR: In this article, density functional theory (DFT) calculations were performed to investigate hydrogen adsorption on Pt(1.0, 0, 0), (1.1, 1) and 1.1) surfaces at different coverages.

TL;DR: In this article, the effect of carbonaceous support on the adsorption of hydrogen on Pd clusters was investigated using Density Functional Formalism (DFF) and showed that Pd 6 can adsorb 12 hydrogen molecules in the molecular form, a number higher than the nine and eight molecules that can be adsorbed on the cluster supported on pristine graphene and on a graphene vacancy, respectively.

TL;DR: In this article, the improved Tietz potential energy model was used to solve the Dirac equation with supersymmetric shape invariance and obtain the relativistic rotation-vibrational energy equation for diatomic molecules.

TL;DR: In this paper, a nonorthogonal configuration interaction approach was used to calculate the electronic coupling between the lowest spin singlet state and a so-called 1TT state, which is characterised by two triplets, each localised on one of two neighbouring molecules, which are coupled into a singlet.

TL;DR: In this paper, the influence from adjacent xyloses on the pyrolytic mechanism of xylobiose was interpreted systematically, and the results indicated that the ring-opening of Xylose unit dominates in the initial stage, followed by the cleavage of β -1,4-glycosides bond.

TL;DR: In this paper, the effects of OH and Cl adsorption as well as co-adsorption at different coverages on the structure of α-Fe2O3 Fe-terminated (0, 0, 0, 0, 1) surface using DFT+U.

TL;DR: In this paper, the stability and free radical scavenger capacity of metal fullerenes have been investigated for density functional approximation, and it is shown that the presence of metals considerably improves the antiradical capacity.

TL;DR: In this paper, it was shown that the π space of C 6 H 6 2+ is composed of a donor-acceptor bond from a cyclopentadienyl anion moiety to a triply charged Lewis acid CH structure.

TL;DR: In this paper, the authors performed calculations within the density functional theory (DFT) framework in order to obtain both structural and electronic properties of the graphene interacting with DOX, and they showed that DOX interacting with pristine graphene has a binding energy of approximately 0.5 eV.

TL;DR: In this article, a density functional theory (DFT) method was performed to preliminarily select monomers and solvents for the preparation of atrazine molecularly imprinted polymers (MIPs).

TL;DR: In this article, first-principles density functional theory (DFT) was employed to investigate the adsorption behaviors of aromatic amino acids, phenylalanine (Phe), tyrosine (Tyr) and tryptophan (Trp), on monolayer pristine molybdenum disulfide (MoS 2 ) surfaces.

TL;DR: In this paper, the authors discuss some strategies for extending recent geminal-based methods to open-shells by replacing the geminal creation operators with more general composite boson creation operators, and even creation operators that mix fermionic and bosonic components.

TL;DR: In this paper, the diffusion coefficient in iron oxide α-hematite crystal has been determined using computational multi-scale approach in the purpose of geological dating as He is produced during U-Th-Sm decay in this mineral.

TL;DR: In this article, the physical adsorption of benzene and five different N-containing organic heterocycle molecules on graphene-like boron nitride-carbon heterostructures was studied by using dispersion-corrected density functional theory (DFT-D3).

TL;DR: In this paper, the interaction energy, reactivity descriptors and various thermo-chemical parameters are utilized to illustrate the stability of the chitosan/CSD-AA complexes.