Showing papers in "Chemical Physics in 2002"

TL;DR: In this paper, a self-consistent matrix Green's function (MGF) approach for studying transport in molecular electronic devices, based on the non-equilibrium Green's functions formalism of quantum transport and the density functional theory (DFT) of electronic structure using local orbital basis sets, is presented.

TL;DR: In this paper, the authors proposed a generalized diffusion model based on generalized diffusion equations (containing derivatives of fractional order in space or/and time) and related random walk models.

TL;DR: In this paper, a composite fractional translation is defined as a combination of translation and the fractional time evolution introduced in [Physica A, 221 (1995) 89] to fit broad band spectroscopy data of glycerol.

TL;DR: In this article, the authors studied charge migration in DNA with special emphasis on the mechanism of hole hopping between neighboring guanines (G) connected by the adenine-thymine (AT) bridge.

TL;DR: In this article, the authors report stable and reproducible switching and memory effects in self-assembled monolayers (SAMs) and demonstrate realization of negative differential resistance (NDR) and charge storage in electronic devices that utilize single redox-center-contained SAM as the active component.

TL;DR: In this article, the absorption and fluorescence behavior of riboflavin is investigated in aqueous solution over a wide range of pH values from pH=−1.1 to pH=13.4.

TL;DR: This work focuses on those parameters that distinguish charge transport within the molecular base pair stack and highlights the sensitivity of DNA charge transport to dynamical variations in base stacking and couplings.

TL;DR: In this paper, a theoretical study of spin-dependent transport through molecular wires bridging ferromagnetic metal nanocontacts is presented, and it is shown that spin-valve behavior should be observable in nickel break-junctions bridged by self-assembled molecular monolayers formed from BDT molecules.

TL;DR: A multicenter approach for the calculation of the electronic continuum spectrum based on the B-spline functions and employing a Kohn-Sham density functional hamiltonian is introduced in this paper.

TL;DR: In this paper, several examples of non-Debye dielectric response in complex heterogeneous media are discussed in detail, including percolation phenomenon and Cole-Cole relaxation in disordered matter, and the origins of "strange kinetic" phenomena are discussed based on statistical physics and fractional time evolution ideas.

TL;DR: This scenario combines the "anomalous kinetics" and "Anomalous diffusion" problems, each of which leads to interesting dynamics separately and to even more interesting dynamics in combination.

TL;DR: In this article, the authors suggest that molecular rectification in tunneling junctions is generally difficult to achieve, essentially because deformation of the structure in the presence of finite voltage will result in effectively symmetric voltage profiles for forward and reverse biases.

TL;DR: In this article, the authors investigated the foundations of the fractional diffusion equation based on coupled and decoupled continuous time random walks (CTRWs) and found an exact solution of the decouple CTRW, in terms of an infinite sum of stable probability densities.

TL;DR: In this paper, the authors investigated the charge transport through individual single-walled carbon nanotubes in the presence of a magnetic field parallel to the tube axis and observed a dependence of the resistance that is odd in both the magnetic field and in the current through the tube, attributed to the chirality of the nanotube and is called electrical magneto-chiral anisotropy.

TL;DR: In this paper, a stochastic lineshape theory for the Kubo-Anderson oscillator and photon counting statistics of quantum dots whose intensity fluctuation is characterized by power-law kinetics are investigated.

TL;DR: In this paper, the authors reproduce in a simple theory the shifts and shapes of optical absorption spectra upon aggregation to a polymer and calculate the coherence length of quantum entanglement of monomer wavefunctions.

TL;DR: In this paper, different generalizations of the Fokker-Planck equation (FPE) devised to describe Levy processes in potential force fields are considered. But the relaxation patterns are quite different.

TL;DR: In this paper, the structure of phenol in the electronically excited S1-state has been examined by rotationally resolved UV-spectroscopy of different isotopomers of the phenol.

TL;DR: In this paper, triplets are quenched by molecular oxygen, leading to formation of singlet oxygen with yields which are generally close to those for triplet formation, which can lead to delayed fluorescence via intrachain triplet-triplet annihilation.

TL;DR: In this paper, the authors generalized the Forster-Dexter theory for excitation energy transfer (EET) for the account of short time nonequilibrium kinetics due to the nonstationary bath relaxation.

TL;DR: In this paper, a new analysis of the nonadiabatic coupling terms in the coupled equations for nuclear motion wave functions was presented, where the Born-Oppenheimer (BO) representation was used for the electronic wave function.

TL;DR: In this article, the electron spin-spin coupling strengths evaluated as expectation values over multi-configuration and restricted high-spin self-consistent field wave functions were derived for different configurations.

TL;DR: In this paper, the anomalous diffusion associated with a nonlinear fractional Fokker-Planck equation with a diffusion coefficient D∝|x|−θ ( θ∈ R ) was discussed.

TL;DR: Yang et al. as discussed by the authors used the information carried by each detected photon to better differentiate theoretical models for the underlying dynamical processes, including two-and three-state models, and a diffusive model.

TL;DR: In this paper, the 2-pyridone·2-hydroxypyridine (2PY·2HP) mixed dimer has been studied using high resolution ultraviolet spectroscopy in the region of the 2PY S1-S0 origin, and fluorescence-dip infrared spectroscopic in the area of the hydride stretch fundamentals.

TL;DR: In this article, the authors point out and simulate the possible utility of anti-coherence in molecular electronics by applying one or two control voltages to the molecule, that modify the relative phase through the two parts of the loop, the transfer could be controlled, just like in FET or in XOR gates.

TL;DR: In this paper, the authors investigated the short time and short scale dynamics of membrane phases and showed that the dynamics of the two point displacement correlator of the membrane is dominated by the transverse mean-square displacement of a tagged membrane point and to vary with time t as ∼t2/3.