Showing papers in "Chemical Physics in 2006"

TL;DR: Eisfeld et al. as mentioned in this paper analyzed the J-band spectra of polymer aggregates using the CES approximation and showed that the same approximation can account for measured H-bands spectra.

TL;DR: In this article, the von Neumann entropies for the interaction of electrons in two orbitals p,q for a given many-body wave function are calculated. But the von-Neumann Entropies are not defined in this paper.

TL;DR: In this paper, the authors studied the site energy disorder in conjugated polymer aggregates, taking into account excitonic (intermolecular) coupling, exciton-phonon coupling and EP coupling, all treated on equal footing within a generalized Holstein Hamiltonian.

TL;DR: In this article, a short-range gradient-corrected density functional from the closed-shell to the open-shell case was extended with long-range coupled-cluster methods (CCSD, CCSD(T)), and applied to the weakly bound alkali-metal rare-gas dimers AmRg (Am = Li-Cs; Rg = Ne-Xe).

TL;DR: In this paper, a systematic methodology for calculating accurate propagation rate coefficients in free-radical polymerization was designed and tested for vinyl chloride and acrylonitrile polymerization, where the core is studied at G3(MP2)-RAD and the substituent effects are modeled with ROMP2/6-311+G(3df,2p).

TL;DR: In this article, the Herman-Kluk (HK) approximation for the propagator is derived semiclassically for a multidimensional system as an asymptotic solution of the Schrodinger equation.

TL;DR: In this article, the dependence of the electron transport properties of the molecules on their redox states was determined by measuring the current through the molecules as a function of the electrode potential, and the current fluctuates over a large range, but its average value increases with the potential.

TL;DR: In this paper, the visible-UV spectra of CF3Cl and CF3Br are reported at high-resolution in the energy range 3.9-10.8 eV (320-115 nm).

TL;DR: In this article, the electronic structure of two conjugated polymers, PPV and its derivative DIOXA-PPV, are studied by quantum-chemistry methods and good agreement between the calculations and available experimental data validates the applied methods and enables to draw conclusions about properties of excitons and polarons in these polymers.

TL;DR: In this paper, the authors synthesize ultrananocrystalline diamond (UNCD) films using microwave plasma chemical vapor deposition using a 10-nm tungsten interlayer between the silicon substrate and the diamond film.

TL;DR: In this article, a study of phenol and 37 compounds representing various ortho-, para-, and meta-substituted phenols is presented, where Molecules and their radical structures were studied using ab initio methods with inclusion of correlation energy and DFT in order to calculate the O-H bond dissociation enthalpies (BDEs) and vertical ionization potentials (IPs).

TL;DR: In this article, the concept of alignment of charge neutrality levels (CNL) can be used to explain and predict interface dipole and molecular level offset at organic-organic (OO) heterojunctions.

TL;DR: In this article, a strongly non-equilibrium reacting CO 2 flow is studied on the basis of the kinetic theory methods and an accurate description of kinetics, gas dynamics and transport properties taking into account complex internal structure of carbon dioxide molecules as well as different rates of vibrational energy exchanges and dissociation is proposed.

TL;DR: The use of the band-Lanczos algorithm is proposed to evaluate efficiently the resolvent type ADC expressions and the performance of the method is tested in computations of static and dynamic polarizabilities of several small molecules at the second-order (ADC(2)) level of the theory.

TL;DR: In this paper, the authors investigated the third order nonlinear optical properties of dibenzylidene acetone (1,5-diphenyl-1, 4-pentadeine-3-one) and its derivatives using single beam Z-scan technique with Q-switched Nd:YAG nanosecond laser pulses at 532nm.

TL;DR: In this article, analytical solutions for the electronic energy eigenvalues of the hydrogen molecular ion H 2 +, namely the one-electron two-fixed-center problem, were given for the homonuclear case for the countable infinity of discrete states when the magnetic quantum number m is zero.

TL;DR: In this article, the authors studied the electrical conductivity of unimolecular rectifiers and showed that the electrical behavior persists for many cycles of measurement when there is finite intramolecular charge transfer (ICT), or intervalence transfer, IVT.

TL;DR: In this article, the authors extended the Landau-Zener formalism to multistate systems by assuming that the electronic interaction between the redox moiety and a given energy level in the electrode is independent of the energy of the level and of the neighboring levels.

TL;DR: In this article, the growth behavior of organic thin films using 3,4,9,10-perylene-tetracarboxylicacid dianhydride (PTCDA) on a single crystal substrate was investigated.

TL;DR: The neutral ion transition (TINIT) is a reversible switching of organic charge-transfer complexes between distinct valence states by external stimuli as discussed by the authors, which can provide a variety of novel dielectric, structural, and electronic properties.

TL;DR: In this article, a coupled-cluster method was used to unravel the complex behavior of protonated tryptamine and tryptophan systems, showing that the excited-state decays are fast (picosecond time scale).

TL;DR: In this paper, the presence of almost spherical shapes and various sizes inside the glass matrix of soda-calcium-phosphate glass matrix, depending on the Ag 2 O content, were analyzed with the help of Raman and infrared spectroscopy.

TL;DR: In this paper, a strong enhancement of the two-photon absorption cross-section of PIC in the supramolecular J-aggregate assembly was observed in aqueous solution.

TL;DR: In this paper, the authors introduced and discussed revised integration schemes which are more efficient for systems, where the Hamiltonian includes a general potential energy function, and employed the same basic ideas.

TL;DR: In this article, the inclusion of an explicit second sphere in the hydration of the uranyl ion was investigated by DFT, and significant changes were observed for the uranium-water first-sphere distance, the uranium oxygen distance, and uranyl stretching vibrational frequencies.

TL;DR: In this article, the coarsening kinetics of tin oxide nanocrystals were studied by submitting the as-prepared suspensions to hydrothermal treatments at temperatures of 100, 150 and 200 °C for periods between 60 and 12,000 min.

TL;DR: In this paper, three hydrophobic leucine-rich peptides Fc18L, Ac18L and 18LAc were prepared, equipped with a cystein sulfhydryl group which enables the formation of thin films on gold surfaces.

TL;DR: In this article, the solvatochromic behavior of a series of indocyanine dyes (Dyes I-VIII) was investigated by quantum chemical calculations, and the effect of the polymethine chain length and of the indolenine structure has been satisfactorily reproduced by semi-empirical Pariser-Parr-Pople (PPP) calculations.

TL;DR: In this article, the binding mode of coumarin-3-carboxylic acid (HCCA) to La(III) is elucidated at experimental and theoretical level.

TL;DR: In this article, the helix-coil transition of poly- l -glutamate was measured in the range of 40 ns to 10 ns using a laser-induced pH-jump coupled with time-resolved infrared spectroscopy.