Showing papers in "Chemical Physics Letters in 2001"

TL;DR: In this paper, a general thermodynamic drive for this wrapping is discussed, wherein the polymer disrupts both the hydrophobic interface with water and the smooth tube-tube interactions in aggregates.

TL;DR: In this article, a new 13 C -13 C recoupling mechanism was proposed for band-selective recouplings between carbonyl/aromatic carbons and aliphatic carbons under magic-angle spinning.

TL;DR: In this paper, a hybrid scheme is used to predict the band gaps of a variety of materials, including silicon, and the electronic structure of silicon is examined in some detail and comparisons with alternative theories are made.

TL;DR: In this paper, a strongly contracted variant of the n -electron valence state perturbation theory (SC NEV-PT) which uses Dyall's Hamiltonian to define the zero-order energies is considered.

TL;DR: In this article, double-wall carbon nanotubes (DWNTs) were prepared from the chains of C60 molecules generated inside single wall carbon nanotsubes (SWNTs), which showed radial breathing mode (RBM) Raman scattering associated with inner tubes as well as those from parent outer tubes.

TL;DR: In this article, an ultrafast spectroscopic study using an optical excitation of a conjugated polymer by sub-10-fs pulses is reported. And the authors were able to time resolve for the first time the kinetics of this charge transfer process with a forward transfer time of around τ ct ∼45 fs.

TL;DR: In this paper, a multi-walled carbon nanotube/poly(methyl methacrylate) composites have been fabricated by melt blending and the dynamic mechanical behavior of the composites has been studied.

TL;DR: In this paper, a composite electrode based on multiwalled carbon nanotubes (MWNTs) coated with polypyrrole (PPy) has been used in supercapacitors.

TL;DR: Handy et al. as mentioned in this paper proposed OPTX, a local exchange functional for predicting thermochemistry and molecular structures that takes into account that exchange and left-right correlation are non-separable.

TL;DR: In this article, a new approach to the bond-breaking problem is proposed, where both closed and open shell singlet states are described within a single reference formalism as spin-flipping.

TL;DR: A new candidate for fluoride adsorption from water, amorphous Al2O3 supported on carbon nanotubes (Al 2O3/CNTs) is reported in this article.

TL;DR: In this article, the stability of double-wall carbon nanotubes is investigated for various chirality pairs, and the potential barrier for the relative displacement of the inner and outer nanotube layers is found to depend significantly on the chiral difference of the pair.

TL;DR: In this paper, the local kinetic G( r ), potential V( r ), and total energy densities, calculated at the critical points of 37 H⋯F closed-shell interactions by quantum mechanical methods, have been compared to their estimated values obtained by using an approximate evaluation of G(r ) and the local form of the virial theorem.

TL;DR: In this article, the authors report the measurement of the acidic sites in three different samples of commercially available full-length purified single-walled carbon nanotubes (SWNTs) by simple acid-base titration methods.

TL;DR: In this article, a two-step photoexcitation system composed of a IO3−/I− shuttle redox mediator and two different TiO2 photocatalysts, Pt-loadedTiO2-anatase for H2 evolution and TiO 2-rutile for O2 evolution, was designed to split water into H2 and O2.

TL;DR: In this article, a qualitative relationship between peak intensities of the X-ray diffraction patterns and the degrees of nanotube alignments was established, which provides a simple way to characterize the alignment degree of as-grown large-area CNTs.

TL;DR: In this paper, the gas adsorption properties of single-walled carbon nanotube (SWNT) bundles were investigated by the isotherm and X-ray diffraction (XRD) studies.

TL;DR: In this paper, the average length of the ball milled carbon nanotubes, synthesised by decomposition of acetylene on different types of supported metal catalysts, is ca. 0.8 μm.

TL;DR: In this article, the adsorption of gas on a Cu complex suddenly begins at a definite relative pressure (`gate pressure'), regardless of almost nil adsorction below the gate pressure.

TL;DR: In this article, the Hartree-Fock analytical gradients were used for the geometry optimization of periodic systems with the C rystal code, and applied to the structure optimisation of molecules, polymers, slabs and crystals.

TL;DR: In this paper, the growth rate, diameter, density, and crystallinity of CNTs can be controlled with the growth temperature, and the relative amount of crystalline graphitic sheets increases progressively with growth temperature.

TL;DR: In this paper, an ion beam sputtering has been used for the sequential deposition of metal multilayers on various substrates to control the density of single-walled carbon nanotubes (SWNTs) synthesized by chemical vapor deposition.

TL;DR: Fluorescence decay times of the nucleosides: adenosine, guanosine, cytidine and thymidine, and of the corresponding nucleotides, were determined using the technique of fluorescence up-conversion with femtosecond time resolution.

TL;DR: In this paper, a spin-flip configuration interaction (SF-CI) model is presented, which is based on the spinflip approach and describes the spin flipping excitations from the reference Hartree-Fock high-spin, e.g. determinant.

TL;DR: In this paper, the enhancement virtue of a metallized tip can go beyond the known limits of surface enhanced Raman scattering (SERS) by revealing new vibrations and molecule-tip 'chemical' interaction.

TL;DR: In this article, a low T oxidation followed by brief sonication in hot HCl has been optimized to remove Fe catalyst residues from HiPco material with minimal loss of tubes.

TL;DR: In this paper, the first macroscopic objects comprised of highly aligned single-wall carbon nanotubes (SWNTs) were produced by producing a suspension of SWNT segments, introducing the suspension to a strong magnetic field to align the segments, and filtering the suspension in the magnetic field.

TL;DR: A novel electron–ion reaction mimicking positron capture is reported for gas-phase polypeptide di-anions and it is proposed that the N–Cα dissociation is due to recombination along the peptide chain of a positive radical charge (hole) with a negative charge.

TL;DR: In this article, the reaction F+H 2 →FH+H is studied quantum mechanically at ultralow temperatures and the low temperature limit of its rate coefficient is controlled by the attractive van der Waals interaction and quantum mechanical threshold effects.

TL;DR: In this article, the authors used solution phase mid-IR spectroscopy to obtain an estimate for the ratio of the carbon atoms in the single-walled carbon nanotube (SWNT) backbone to the carbon atom in the end-groups and at defect sites of the octadecylamido functionalized soluble SWNTs (s-SWNT-CONH(CH2)17CH3).