Showing papers in "Chemical Physics Letters in 2011"

TL;DR: In this paper, the authors discuss and review selected recent applications and validations of the Minnesota density functionals, especially the M06 family, emphasizing nanochemistry, organic, inorganic, and biological chemistry, and catalysis and highlighting the broad accuracy of these functionals as compared to previous popular functionals for thermochemistry, kinetics, and noncovalent interactions.

TL;DR: The W4-11 dataset as discussed by the authors provides a broad spectrum of bonding situations and multireference character, and as such is an excellent, quasi-automated benchmark for parametrization and validation of more approximate methods (such as DFT functionals and composite methods).

TL;DR: In this paper, the hydrogen bond interaction energy (E HB ) of HF⋯HR (R = H, Li, Al, Cl, CCH) complexes under external electric fields is investigated in terms of the bonding distance and of several properties at the bond critical point.

TL;DR: In this article, the authors provide a critique of the hydration dynamics of macromolecules, particularly those of protein and DNA, and maintain that there are two types of water hydration, those that reorient in the vicinity of the surface and those which are ordered.

TL;DR: In this article, the authors reviewed recent efforts on solar water splitting by nanoscale semiconductor materials and showed that innovations in materials' morphologies can improve charge transport and thereby increase overall power conversion efficiencies.

TL;DR: In this article, the geometries and energy of partially hydrogenated silicene (hydrogenation ratios between 3.1 and 100 atom) are calculated using density functional theory.

TL;DR: The diffusion map as mentioned in this paper is a nonlinear dimensionality reduction technique with the capacity to systematically extract the essential dynamical modes of high-dimensional simulation trajectories, furnishing a kinetically meaningful low-dimensional framework with which to develop insight and understanding of the underlying dynamics and thermodynamics.

TL;DR: In this paper, the properties of graphene to quench fluorescence of two organic donor molecules, pyrene butanaoic acid succinimidyl ester (PyBS, I) and oligo(p-phenylenevinylene) methyl esters (OPV-ester, II), were investigated.

TL;DR: In this article, the authors explain the self-assembly of diamond nanoparticles onto silicon dioxide surfaces by simple electrostatic attraction, which can be controlled by the surface functional groups of the particles and the pH of the solution.

TL;DR: In this paper, the differential capacitance of electric double layers in ionic liquids and its correlation with the surface charge density, ion size and concentration are studied within the framework of the classical density functional theory (DFT).

TL;DR: In this paper, a systematic investigation of pnicogen homodimers (PH 2 X) has been carried out, and it was shown that 1p J (P-P) exhibits a quadratic dependence on the P-P distance, similar to the dependence of 2h J (X-Y) on the X-Y distance for complexes with X-H⋯Y hydrogen bonds.

TL;DR: The first X-ray absorption spectra of aqueous carbonate have been measured at three different pH values to characterize the evolution of electronic structure of carbonate, bicarbonate, carbonic acid and dissolved CO2 as mentioned in this paper.

TL;DR: In this article, the authors analyse the failure of the semi-empirical QM method PM6 to describe halogen bonds and suggest an empirical correction that remedies this problem.

TL;DR: In this paper, the interaction of two rigid defect-free graphene sheets with various turbostratic orientational relationships was examined using a Lennard-Jones potential, and the energy gap between AA and AB stacking was estimated to be much smaller than the average thermal energy at room temperature.

TL;DR: In this paper, the influence of the interface junction between anatase and rutile TiO 2 on the photo-generated charge carriers properties were studied by Kelvin probe (KP), surface photovoltage (SPV) and transient photovoration (TPV) techniques.

TL;DR: In this paper, in-plane tensile stresses on a metal surface were shown to effectively promote CuO nanowire (NW) formation by significantly increasing the NW growth density during the oxidation of copper.

TL;DR: In this paper, a facile laser reduction method for the synthesis of transition metal nanoparticle catalysts supported on reduced graphene oxide (RGO) sheets was developed, using 532 or 355 nm laser irradiation of a mixture of graphene oxide and metal ion precursors in water.

TL;DR: In this article, a new potential energy surface of methane was constructed using extended ab initio CCSD(T) calculations at 19.882 points, and its analytical representation was determined through an expansion in symmetry adapted products of orthogonal coordinates involving 276 parameters up to 8th order with the equilibrium bond re-= 1.08601± 0.00004 A and four quadratic parameters scaled to experimental fundamental vibration frequencies.

TL;DR: In this article, the NH-N noncovalent bond was shown to have an interaction energy of 4 kcal/mol, nearly as strong as a NH⋯N H-bond.

TL;DR: In this article, a new class of distance-based molecular structure descriptors is proposed, aimed at eliminating a general shortcoming of the Wiener and Wiener-type indices, namely that the greatest contributions to their numerical values come from vertex pairs at greatest distance.

TL;DR: In this paper, the effect of the applied trajectory length on the convergence of the static dielectric constant was examined for the SPC/E water model with different system sizes.

TL;DR: A photoelectrochemical water splitting reaction was investigated using a three-electrode reaction system composed of a Pt/CdS/CZTS/Mo-mesh, Pt wire, and Ag/AgCl as the working, counter, and reference electrodes, respectively, in an electrolyte solution containing Na 2 SO 4 and NaOH as mentioned in this paper.

TL;DR: Umena et al. as mentioned in this paper determined the X-ray diffraction (XRD) structure of the CaMn 4 O 5 cluster ( 1 ) in the oxygen-evolving complex (OEC) of photosystem II (PSII) refined to 1.9-A resolution.

TL;DR: In this article, the photoanodes were used as photoanode to fabricate dye-sensitized solar cells and it was found that the nanoparticle doped solar cells have a significantly increased photocurrent density resulting in a 25% improved conversion efficiency compared to undoped panels.

TL;DR: In this paper, the crystal structures of two pyrazole derivatives, C5H10N4O2 (1) and C8H12N6O3S (2), were determined from single crystal X-ray analysis and their electronic structures were calculated at the DFT level with a detailed analysis of Hirshfeld surfaces and fingerprint plots facilitating a comparison of intermolecular interactions in building different supramolecular architectures.

TL;DR: Using first-principles density functional theory, this article investigated the catalytic oxidation of CO on Fe-embedded hexagonal boron nitride (h -BN) sheet.

TL;DR: The atom-bond connectivity index (ABC) as mentioned in this paper is a vertex-degree based graph invariant, put forward in the 1990s, having applications in chemistry and has been used in many applications.

TL;DR: In this paper, the synthesis of mesoporous materials can be grouped into three categories, i.e., sol-gel coating, postloading, and nanocasting approaches.

TL;DR: In this article, the authors investigate bilayer graphene doped with second-row atoms using the LDA, M06-L, and VDW-DF functionals and show that it is feasible to tune the electronic properties, and the interlayer-interaction energy varying the type or amount of second row atoms.

TL;DR: In this article, the dispersion properties of mechanically exfoliated few layer graphene flakes within the silicon nitride ceramic matrix have been compared with those of multi-walled carbon nanotubes.