Showing papers in "Chemical Physics Letters in 1998"

TL;DR: In this article, the topological properties of ρ(r) at the intermolecular critical points of 83 experimentally observed hydrogen bonds [X-H⋯O (X=C,N,O)], using accurate X-ray diffraction experiments, were analyzed.

TL;DR: In this article, a variational procedure is proposed and applied to optimize auxiliary bases for main group and transition metal atoms which are tested for more than 350 molecules and the RI approximation affects molecular MP2 energies by less than 60 μEh per atom and equilibrium distances by 0.2 pm.

TL;DR: In this paper, a general approach to the making of metal nanoshell composite nanoparticles based on molecular self-assembly and colloid reduction chemistry is described, which can be used to construct a new, composite nanoparticle whose optical resonance can be designed in a controlled manner.

TL;DR: In this article, the correlation-consistent polarized valence and core-valence basis sets up to sextuple zeta quality are employed to compute the correlation energies of Ne, N2, and H2O at fixed experimental geometries at the levels of second-order perturbation theory (MP2) and coupled cluster theory with singles and doubles excitations (CCSD) with a perturbative triples correction (T)).

TL;DR: In this article, a new formalism for describing chemical systems in ionic solutions is presented, which allows ab initio calculations at Hartree-Fock and density functional levels on closed and open shell systems, taking into account the ionic atmosphere effects at not too large concentrations.

TL;DR: In this article, a new structural model for graphite oxide and its derivatives was proposed, based on the 13 C NMR spectra of the graphite material, which revealed the presence of epoxide groups, responsible for the oxidating nature of the material.

TL;DR: In this article, an extension of the multiconfigurational second-order perturbation approach CASPT2 is suggested, where several electronic states are coupled at second order via an effective Hamiltonian approach.

TL;DR: In this paper, the synthesis of high quality single-walled carbon nanotubes SWNT by chemical vapor deposition CVD of methane at 10008C on supported Fe O catalysts was reported.

TL;DR: In this article, single-wall carbon nanotubes (SWNTs) were fluorinated at several different temperatures and electron microscopy was used to verify whether or not the fluorination was destructive of the tubes.

TL;DR: In this article, a correlation-consistent polarized double-and triple-zeta basis set is used to extrapolate the Hartree-Fock and correlation energies of correlated electronic structure calculations.

TL;DR: An efficient method for purification of single-wall carbon nanotubes synthesized by the laser-vaporization process has been developed in this paper, where amorphous and crystalline carbon impurities and metal particles are removed from SWNT samples by ultrasonically assisted microfiltration.

TL;DR: In this article, the TIP4P global minima were relaxed subject to a more sophisticated model potential of the ASP family, and candidates for the lowest energy ''box-kite'' and ''dodecahedral'' minima of water clusters (H 2 O) n, n ≤ 21 were presented.

TL;DR: In this article, the authors obtained three-dimensional density profiles of interaction sites of a molecular liquid in an external field by generalizing the solute-solvent equation of the reference interaction site model (RISM) at infinite dilution.

TL;DR: In this article, the photocatalytic properties of various tantalates were investigated for the decomposition of distilled water into H2 and O2 without co-catalysts.

TL;DR: In this paper, the authors demonstrate red, orange, and yellow organic light-emitting devices (OLED) with the electroluminescent layer consisting of aluminum tris(8-hydroxyquinoline) (Alq3) doped with laser dye DCM2.

TL;DR: In this article, a detailed density functional theory study is presented for the structural and electronic properties of Alq3, one of the electroluminescent material most successfully used in organic light-emitting diodes.

TL;DR: In this article, a simple elastic model was proposed to determine the cross-section of a collapsed carbon nanotube by using the ratio of mean curvature modulus to the interwall attraction of graphite.

TL;DR: In this paper, a homogeneous, microporous silica shell is built up around the particles, through a limited access of O 2 molecules to the CdS surface.

TL;DR: In this article, the effects of chemical attachments on the mechanical properties of single-walled carbon nanotubes are examined with classical molecular dynamics simulations and the maximum compressive (buckling) force for various functionalized and non-functionalized CNTs is calculated.

TL;DR: In this article, the structure-TPA property relationships for donor-acceptor π-conjugated compounds were investigated on the basis of correlated quantum-chemical calculations, which provided strategies to design dyes with large TPA cross-sections for fundamental photon wavelengths in the desired 0.6-1.0 μm range of wavelengths.

TL;DR: In this paper, the authors synthesize long and wide ropes/ribbons of single-walled carbon nanotube (SWNT) bundles with rope diameters of 100 mu m and lengths to 3 cm.

TL;DR: The photophysical properties of thin films of poly[2-methoxy-5-(2′-ethylhexyloxy), para -phenylene vinylene] (MEH-PPV) on TiO 2 substrates have been investigated in this paper.

TL;DR: In this article, the compositions of the nanotubes have been analysed by electron energy loss spectroscopy and X-ray photoelectron spectrographs, showing that there is significant compositional variation in B-C-N and C-N.

TL;DR: In this paper, the authors present new diagnostics for coupled-cluster and Moller-Plesset perturbation theory, readily computed from the single substitution amplitudes in the coupledcluster singles and doubles wave function or in the second-order Moller Plesset wave function.

TL;DR: In this article, an analysis of NMR shieldings computed with a new parameter-free density functional model (PBE0) obtained combining the so-called PBE generalized gradient functional with a predefinite amount of exact exchange is presented.

TL;DR: In this article, the authors derived a systematic procedure for obtaining reconstruction functionals through the use of Schwinger probes for the 3 and 4-rdms as well as new functionals for higher rdms.

TL;DR: In this article, a continuous-wave 250 W CO2-laser operating at 106 μm has been employed to evaporate graphite/bi-metal targets in a vertical evaporation chamber.

TL;DR: In this paper, the electronic transition energies for formaldehyde, acetaldehyde and acetone were calculated via time-dependent density functional theory using a series of hybrid density functionals, and the B3P86 functional was found to give the best agreement with the experimental values.

TL;DR: In this article, it is demonstrated that the integrated absorption signal provides a quantitative total attenuation measurement if the absorption cavity mirror reflectivities are known, and a model is presented which demonstrates that this approach provides a sensitivity comparable to that realized using the time-domain cavity ringdown approach with a significant reduction in complexity.