Showing papers in "Chemical Physics in 2010"

TL;DR: In this article, the memory function and the fluctuating force which enter the generalized Langevin equation of the Brownian particle are determined and their dependence on mass and diameter are investigated for two different fluid densities.

TL;DR: In this article, the dynamics of the spin-boson model at zero temperature is studied for a bath characterized by a sub-Ohmic spectral density using the numerically exact multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method.

TL;DR: In this paper, the authors used transition state theory (TSTT) to obtain reaction rates directly in dissipative systems and suggested a treatment for the substantially more general case in which the molecular solvent is fully specified by the positions of all its atoms.

TL;DR: In this paper, a simple model of particle diffusion in a slowly modulated periodic potential in the low-temperature limit is considered, and the authors show that the Ito and the Hanggi-Klimontovich interpretations correspond to a trap and barrier model respectively, and that the Fisk-Stratonovich one corresponds to a modulation of the potential's period.

TL;DR: In this paper, the authors analyze mechanisms and regimes of wave packet spreading in nonlinear disordered media and predict that wave packets can spread in two regimes of strong and weak chaos.

TL;DR: In this paper, it is shown that it is possible to discard the pilot wave concept altogether, thus developing a complete mathematical formulation of time-dependent quantum mechanics directly in terms of real-valued trajectories alone.

TL;DR: In this article, the authors examined the nature of excited states in Pt(II) organic complexes used as efficient phosphorescent emitters in organic light-emitting diodes (OLEDs).

TL;DR: In this paper, the first experimental characterization of a complex formed under thermodynamic equilibrium conditions in solution via a C-Cl⋯N halogen bond was provided. But the results from the cryospectroscopic study are compared with ab initio calculations at the MP2/6-311++G(d,p)+LanL2DZ∗ level.

TL;DR: In this paper, a new psychometric function incorporating stochastic resonance effects was proposed, and a Bayesian adaptive method applied to the function efficiently estimates the parameters of the function, which provided significant insight into the relationship between internal and external noise in SR within the human brain.

TL;DR: In this article, the authors evaluated the absorption and emission wavelengths of a group of 1,8-naphthalimide derivatives using the Polarizable Continuum Model (PCM) with the help of Time Dependent-Density Functional Theory (TD-DFT).

TL;DR: In this article, the transport properties of a Brownian particle diffusing along a two-dimensional septate channel, namely, a channel formed by equal rectangular cavities separated by narrow pores, subjected to an external longitudinal drive, were analyzed.

TL;DR: In this paper, the FT-Raman and IR spectra of the nonlinear optic (NLO) crystal, acetoacetanilide, have been analyzed with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology.

TL;DR: In this article, the fluorescence spectroscopic behavior of folic acid (FA) in 4M HCl (dominant bi-cationic form), 0.1m HCl buffer (neutral form), and trifluoroacetic acid is studied.

TL;DR: In this paper, a prototype for wrapping legacy software modules or geoscientific algorithms into loosely coupled Web services is proposed from an implementation viewpoint, where the granularity of an individual existing geospatial service module is decided.

TL;DR: The results obtained at cryogenic temperatures provide an unprecedented level of precision in the measurement of the S(1) energies of these xanthophylls, which are critical components in light-harvesting pigment-protein complexes of green plants.

TL;DR: In this paper, a correlation between the Rayleigh ratio and the wavelength in the form of power law has been developed for each liquid and can be used to compute accurately the rayleigh ratio at any wavelength between 420 and 700 nm.

TL;DR: In this article, a generalized Langevin equation (GLE) model was proposed for non-Markovian rectification currents in a parity-broken ratchet potential with a power law memory kernel.

TL;DR: The positions and intensities of methane in the 1.58μm transparency window have been measured by high sensitivity Cavity Ring Down Spectroscopy at room temperature as mentioned in this paper, which allowed measuring intensities as small as 3.5 × 10−29 cm/molecule i.e. three orders of magnitude smaller than the intensity cut off of the HITRAN line list of methane.

TL;DR: In this article, a probabilistic interpretation of non-equilibrium thermodynamics, based on the assumption of local equilibrium at the mesoscale, is used to analyze the stochastic dynamics of entropy driven diffusion processes characterized by the presence of entropic barriers.

TL;DR: In this article, the electronic spectra of gas-phase cationic polycyclic aromatic hydrocarbons (PAHs), trapped in the Fourier Transform Ion Cyclotron Resonance cell of the PIRENEA experiment, have been measured by multiphoton dissociation spectroscopy in the 430-480nm spectral range using the radiation of a mid-band optical parametric oscillator laser.

TL;DR: In this article, it was shown that the pseudo Jahn-Teller effect (PJTE) is the most important source of bending instability in linear molecules in degenerate states.

TL;DR: In this paper, a femtosecond pump-probe spectroscopy study of excited state dynamics in polyene polyene was presented, where the authors observed rapid loss of stimulated emission from the bright excited state S 2, followed by population of the hot S 1 state within 150fs.

TL;DR: In this article, the isotope effect on integral cross section and product rotational polarization has been investigated for title reactions D+++H2 and H+−+D2 by quasiclassical trajectory method.

TL;DR: In this article, molecular dynamics simulation results of three acetate anion-based ionic liquids that encompass the most common IL cations are reported, based on a set of proposed force field parameters.

TL;DR: In this article, one-and two-photon pump-probe dispersive spectroscopic measurements have been applied to the investigation of the vibrational relaxation kinetics of the dark S1 (21 A g - ) state in β-carotene, combining a higher sensitive detection system with tunable visible and infrared excitation pulses.

TL;DR: In this article, the electronic structure and molecular properties of a series of small mixed lithium boron clusters BnLi (n = 1-8) in both neutral and anionic states are investigated using quantum chemical methods.

TL;DR: In this article, the authors derived simple cosinusoidal or sinusoidal time evolutions of the bond-to-bond electron fluxes and yields during DBS, for the tunneling scenario.

TL;DR: In this paper, first-principles calculations have been used to investigate hydrogen adsorption on alkali atom doped B 36 N 36 clusters and the results showed that the maximum hydrogen storage capacity of Li doped bN fullerene is 8.9

TL;DR: In this paper, the exactly solvable model of a one dimensional isotropic XY spin chain is employed to study the thermodynamics of open systems, where the chain is subdivided into two parts, one part as the system while the rest as the environment or bath.

TL;DR: In this paper, the combined density functional theory and multireference configuration interaction method (DFT/MRCI) has been employed to explore the ground and low-lying electronically excited states of various β -carotene monocis and dicis isomers.