Showing papers in "Chemical Physics Letters in 2007"

TL;DR: In this paper, a combination of the aggregation mechanism with the Maxwell and Bruggeman models gives a good prediction of the effective thermal conductivity of the nanofluids, which can be given as eta/eta(0) - 1 = 10.6 phi + (10.6 �i)(2).

TL;DR: In this paper, a method for improving the nucleation density of nanocrystalline diamond growth is demonstrated, where detonation nanodiamond powder was bead-milled and processed to stable aqueous colloid of core particles.

TL;DR: In this paper, the surface-enhanced Raman scattering (SERS) activities of these nanoparticles were investigated using methylene blue (MB) as a probe molecule, and the enhancement factor was estimated to be as large as 4.2 × 10 7.

TL;DR: In this article, the authors report the absorption spectra over an extended frequency band from 0.5 to 6 THz for four explosives: RDX (1,3,5-trinitroperhydro-1, 3,5,7-tetrazocine), PETN (pentaerythritol tetranitrate), and TNT (2,4,6-tritrotoluene).

TL;DR: In this article, a parallel CCSD(T)/QCISD (T) program was used to optimize the geometries of the main conformations and performed potential scans on the benzene dimer at the QCISD-T)/aug-cc-pVTZ level.

TL;DR: In this paper, the luminescence of Ce3+ in garnet phosphors and established a relationship between the excitation/emission wavelengths and the deviation from cubic symmetry around the rare-earth ion.

TL;DR: In this article, a one-step chemical treatment of graphite fluoride with alkyl lithium reagents was demonstrated, which allowed the manipulation of a soluble form of graphene and the solubility and extinction coefficient were determined by UV-vis-near infrared spectroscopy.

TL;DR: In this paper, a long path length FTIR-smog chamber technique was used to determine k(Cl+CF3CF CH2) = (7.03−± 0.59)×10−11.

TL;DR: In this paper, the authors developed an efficient parameterization of the dielectric properties of Au and Ag in the energy range between 6 eV and 66 eV, which can be used for finite-difference time-domain simulations of the optical properties of nanoparticles.

TL;DR: In this article, the effective charge of bovine serum albumin in aqueous solution is determined by dynamic NMR as a function of pH and local counterion condensation.

TL;DR: In this article, the influence of organics on the formation of H 2 SO 4 -H 2 O clusters and subsequent nucleation in the atmosphere is poorly understood, while atmospheric aerosols are known to contain a significant fraction of organic substances.

TL;DR: In this article, surface-enhanced Raman scattering (SERS) spectra of Rhodamine 6G on as-prepared silver nanostructures of various shapes were measured and their shape-dependent properties were evaluated.

TL;DR: The subgraph centrality is interpreted as the partition function of a network and several models of network growing/evolution as well as real-world networks, such as those representing metabolic and protein–protein interaction networks aswell as the interaction between secondary structure elements in proteins are explored.

TL;DR: In this paper, annealing of TiO 2 nanotubes to anatase structure Cr doping was carried out by ion implantation at an energy of 60 keV and at two nominal fluences, 5.5 × 10 15 cm −2 and 5.1 × 10 16 cm − 2.

TL;DR: In this paper, structural and electronic properties of Boron Nitride nanoribbons with both zigzag and armchair shaped edge (Z-BNNR and A-BNR) were studied by first-principle spin-polarized total energy calculations.

TL;DR: In this article, the authors generalize Bruggeman effective medium theory to investigate the effective electrical and thermal conductivity of carbon nanotube composites, and they show that the non-spherical shape of the carbon nano-tubes helps to achieve a large enhancement of the effective conductivity.

TL;DR: The photophysical properties of [6,6]-phenyl C 61 butyric acid methyl ester (PCBM) are found to differ depending on its concentration in thin films as discussed by the authors.

TL;DR: In this paper, nonlinear optical properties of 2(3), 9(10), 16(17), 23(24) tetra tert-butyl phthalocyanine were studied using Z-scan technique with 800 nm femtosecond and 532 nm nanosecond pulses.

TL;DR: In this paper, an improved and simplified version of the string method in collective variables for computing minimum free energy paths is proposed, where the string is discretized into a finite number of images and in the new method these images are evolved concurrently with replicas of the original system while keeping their inter-distances equal via reparametrization.

TL;DR: Using statistically uncorrelated solute-solvent configurations generated by Monte Carlo simulation, an average configuration alone is used such that one single quantum mechanical calculation reproduces the converged statistical average obtained from the entire simulation as mentioned in this paper.

TL;DR: In this article, the authors developed a new method for describing charge flow in molecules based on charge transfer variables (as opposed to atomic charges) and correctly treated asymptotic behavior near dissociation.

TL;DR: In this article, a combination of experimental THz time-domain spectroscopy and ab-initio density functional perturbative theory is used to accurately predict the terahertz vibrational spectrum of molecules in the crystalline phase.

TL;DR: Theoretical studies of the betalains (Betanidin, betanin and geomphrenin) have been performed at the B3LYP/6-31G(d) level as mentioned in this paper.

TL;DR: In this article, the melting and nucleation of the iron nanoparticles were investigated by molecular dynamics simulation, and the melting point of the bcc single-crystal was uniformly melted from the surface at a melting point during heating and a nucleus was generated near one side of an undercooled liquid droplet and the solidification spread toward another side at a lower temperature during cooling.

TL;DR: In this paper, the temperature dependence of the fluorescence intensity ratio (FIR) of the green up-conversion emissions about 526 and 549 nm in the range of 296 −723 K was investigated.

TL;DR: In this article, a robust sensitivity-enhanced 1H/14N MAS HMQC experiment was described for proton-detected 14N NMR of solids, which was achieved by using dipolar recoupling for coherence transfer with a so-called n = 2 rotary resonance.

TL;DR: The iterative Hirshfeld-I procedure as mentioned in this paper is a method for removing the dependence of Hirshfield charges on the promolecule chosen, and it has been shown that it is only slightly basis set dependent.

TL;DR: In this paper, a method of sintering Ag nanoparticles protected by dispersant in an air atmosphere without heating was developed, and the sintered Ag wire had excellent low resistivity of 7.3 · 10 7 Xm.

TL;DR: In this article, a branched structure for single crystalline ZnO nanowires in dye-sensitized solar cells (DSSCs) was adopted to maximize dye absorption and improve energy conversion efficiency.

TL;DR: In this article, carbon-doped TiO2 nanoparticles were successfully prepared using a convenient controlled nonhydrolytic sol-gel method followed by annealing at 400°C.