Showing papers in "Chemical Physics Letters in 2004"

TL;DR: In this article, a new hybrid exchange-correlation functional named CAM-B3LYP is proposed, which combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.

TL;DR: In this article, a shifted zeroth-order Hamiltonian is presented, which will be used in second-order multiconfigurational perturbation theory (CASPT2).

TL;DR: In this article, solid solutions of tungstate and molybdate scheelites doped with Eu 3+ ion have been synthesized by solid-state reactions.

TL;DR: In this paper, the role of water in the hydration process of Ca 3 SiO 5 (C 3 S) cement is investigated, and accelerating effects of adding colloidal silica (CS) are established.

TL;DR: In this paper, vertically aligned single-walled carbon nanotubes (SWNTs) with a few micrometer thickness were grown by catalytic chemical vapor deposition (CVD) on quartz substrates.

TL;DR: In this paper, the authors studied NO 2 gas adsorption, diffusion, and reaction on a single walled carbon nanotube (SWNT) surface using ab initio simulations.

TL;DR: In this paper, the authors employ the Slater-type function as a geminal basis function to incorporate the inter-electron distance in explicitly correlated theory, and show that the use of the Slater type geminals confers numerical and computational advantages over the previous explicitly correlated methods.

TL;DR: In this paper, a set of well-aligned ZnO nanorods were synthesized on a Si substrate at 600 °C by 193 nm pulsed laser ablation of a target in low pressures of oxygen using electron microscopy and X-ray diffraction.

TL;DR: In this paper, the role of vacancy defects in the fracture of carbon nanotubes under axial tension was investigated using density functional theory and semi-empirical methods, and molecular mechanics (MM) calculations with a Tersoff-Brenner potential.

TL;DR: In this paper, a modified standard approximation is proposed that involves expansion in the orthogonal complement to the span of orbital basis set (OBS) for linear R12 theories.

TL;DR: In this article, single-walled carbon nanotubes (SWNTs) loaded with palladium (Pd) nanoparticles are used for detection of methane ranging from 6 to 100 ppm in air at room temperature.

TL;DR: In this paper, an efficient implementation of second order analytical derivatives (force constants) within density functional theory which applies to non-hybrid functionals has been presented, which results in pronounced reductions of computational work and implies insignificant losses in accuracy as is shown by extensive tests.

TL;DR: In this paper, an algorithm for finding pathways to transition states (TS) or dissociation channels (DC) from equilibrium structures (EQ) on the potential energy surface (PES) is presented.

TL;DR: In this article, a neural network scheme for the construction of a continuous potential energy surface (PES) is presented, and the sticking probability of H2/K(2 · 2)/Pd(1 0 0) is determined by molecular dynamics simulations on the neural network PES and compared to results using an independent analytical interpolation.

TL;DR: In this paper, the influence of carbon nanotube (CNT) contents on electrical and rheological properties of CNTs-reinforced polypropylene (PP) composites was studied.

TL;DR: In this paper, a diffractive optic was used to generate phase-locked three-pulse photon echo experiments for two-dimensional optical spectroscopy by using a Diffractive optic to generate the pulses required, and with careful introduction of the time delays between the pulses, achieved excellent passive phase-locking, approaching λ/100 at a wavelength of 540 nm.

TL;DR: In this paper, an extension of the Onsager model of exciton dissociation in the bulk of a disordered solid was used to determine the separation probability of geminate electron-hole pairs following exciton disociation by charge-transfer at a donor-acceptor interface.

TL;DR: In this article, a near-infrared fluorescence measurement was performed on single-walled carbon nanotubes (SWNTs) catalytically synthesized from alcohol under various experimental conditions (ACCVD) to determine the chirality distribution by measuring the fluorescence emitted from separated SWNTs as a function of excitation wavelength.

TL;DR: In this article, 1-Butyl-3-methylimidazolium octyl sulfate was found to act as a surfactant above 0.031 M critical micelle concentration.

TL;DR: In this paper, the authors propose to calculate interatomic overlap populations, bond order indices and actual atomic valences from the results of ab initio quantum chemical calculations, in terms of "fuzzy" atoms, i.e., such divisions of the three-dimensional physical space into atomic regions in which the regions assigned to the individual atoms have no sharp boundaries but exhibit a continuous transition from one to another.

TL;DR: In this paper, a multiconfiguration theory for electronic dynamics of molecules in an intense laser field is developed based on the Dirac-Frenkel time-dependent variational principle.

TL;DR: In this article, the influence of sorbitol on the nanometer-scale morphology of poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT/PSS) is investigated by scanning-tunneling microscopy.

TL;DR: Molecular Dynamics Simulations of Water and Biomolecules with a Monte Carlo Constant Pressure Algorithm as discussed by the authors was used to simulate water and biomolecules in the simulation.

TL;DR: The ability of 25 density functional theory (DFT) methods to treat Ne2, Ar2, CH4)2, C2H42 and three conformations of the benzene dimer was studied as discussed by the authors.

TL;DR: In this article, single-walled nitrogen doped nanotubes were prepared using two novel approaches in an arc discharge process, in which a nitrogen-rich precursor was introduced into the anode rods together with graphite and the catalysts.

TL;DR: In this paper, the application of terahertz pulsed spectroscopy to polymorphic, liquid crystalline and amorphous forms of pharmaceutical compounds has been investigated and it was shown that the modes observed are due to crystalline phonon and possibly hydrogen-bonding vibrations.

TL;DR: Based on the novel stochastic methodology for describing quantum dynamics of dissipative systems [J. Shao, J. Chem. Phys. 120 (2004) 5053], a hierarchical approach is suggested and applied to the spin-boson model with Debye spectral density function as mentioned in this paper.

TL;DR: In this paper, integrated carbon nanotube (CNT) electrodes for electric double layer capacitor (EDLC) were fabricated and the coin-type EDLC cells with directly grown CNT electrodes exhibited a rectangular cyclic voltammogram even at a scan rate of 1000 mV/s.

TL;DR: In this article, the sequential structural changes of bundles of double-walled carbon nanotubes (DWNTs) as a function of heat treatment temperature were described. And the results demonstrate that DWNTs are much more stable than SWNTs, and their stability is comparable to that of MWNTs.

TL;DR: In this article, the potential energy surfaces are represented by a simple analytical form written as a sum of atom-bond interaction contributions, for which a new potential model, [ n ( x ), m ], is proposed.