Showing papers in "Chemical Physics in 2005"

TL;DR: In this paper, a method for obtaining the thermochemistry of the electrochemical water splitting process as a function of the bias directly from the electronic structure calculations was developed, and the binding energies of the different intermediates were linearly correlated for a number of metals.

TL;DR: In this paper, a simple generalization of the Kohlrausch decay law that eliminates unphysical aspects of the original form is introduced and fully characterized, and general results concerning the relation between decay law and distribution of rate constants are also obtained.

TL;DR: The one-electron oxidation potential of 10 triarylamines 1-10 with all permutations of chloro-, methoxy- and methyl-substituents in the three para-positions were determined by cyclic voltammetry.

TL;DR: In this article, a series of mixed 4-carboxyphenyl/phenyl monolayers on glassy carbon (GC) and gold electrodes were investigated, by cyclic voltammetry, in aqueous buffer solutions.

TL;DR: Gold chemistry is briefly reviewed indicating areas where a consideration of relativistic effects has led to major advances in the understanding of the special role of gold among the elements in the periodic table.

TL;DR: In this paper, a theoretical investigation is made of heating of a small solid (metal) spherical particle in a liquid or gaseous medium on exposure to intense laser radiation pulse.

TL;DR: In this paper, the absorption and emission spectroscopic behavior of cyclometalated fac -tris(2-phenylpyridine) iridium(III) [Ir(ppy) 3 ] is studied at room temperature.

TL;DR: In this article, the magnetic and structural properties of iron clusters up to Fe32 were investigated and a density-functional based tight-binding scheme fully incorporating the effects of spin polarisation and charge transfer in a self-consistent manner was used.

TL;DR: In this article, the blue-light induced photo-degradation of FMN, FAD, riboflavin, lumiflavin and lumichrome in aqueous solution at pH 8 is studied by measurement of absorption coefficient spectral changes due to continuous excitation at 428 nm.

TL;DR: In this paper, the authors present a scheme for calculating coherent electron transport in atomic-scale contacts, which combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density functional theory.

TL;DR: In this paper, the authors used Monte Carlo simulations to investigate the dissociation of a Coulomb correlated charge pair at an idealized interface between an electron accepting and an electron donating molecular material.

TL;DR: In this paper, a decay function unifying the modified Kohlrausch and Becquerel decay laws is introduced, which is a powerful alternative to the usual sum of exponentials.

TL;DR: Geometrical structure of free-base porphin (H2P) and Mg-and Zn-porphyrins together with their vibrational frequencies and vibronic intensities in phosphorescence are investigated by density functi.

TL;DR: In this article, the dynamics of water in porous charged media (montmorillonite clay) is investigated on the picosecond-timescale by quasi-elastic neutron scattering (TOF) and classical molecular dynamics simulations.

TL;DR: Hydrogenic wavefunctions are modeled using harmonic oscillators and Morse oscillators in order to explore the effects of anharmonicity upon computed kinetic observables used to characterize this hydrogen transfer.

TL;DR: The influence of meso-phenyl substitution on the geometric, electronic structure and vibrational spectra of free base porphyrin were studied by DFT calculation and experimental observation.

TL;DR: In this article, the photophysics of riboflavin and 6,7-dimethyl-alloxazine were investigated and the lowest excited singlet and triplet states were assigned (π,π*) symmetry.

TL;DR: In this paper, the authors report the results of quantum-chemical and ab initio molecular dynamics studies within the framework of density functional theory for the oxidation of methanol on the face of a platinum single crystal.

TL;DR: In this paper, the Stokes shifts of coumarin-1 (C1) dye in different protic solvents have been investigated using steady-state and time-resolved fluorescence measurements.

TL;DR: In this paper, a photo-cycle scheme was presented for photo-induced charge transfer complex formation, charge recombination, and protein binding pocket reorganisation in the light-adapted domain of the transcriptional anti-repressor protein AppA.

TL;DR: In this paper, the thermodynamic and structural properties of LixTiO2 spinel are investigated by means of a cluster expansion based on pseudopotential ground state energy calculations in the Generalized Gradient approximation (GGA).

TL;DR: In this paper, the effect of a dielectric interface on the emission of individual semiconductor quantum dots (QDs) was studied by placing a single nanoparticle successively close and far from an interface, enabling a direct comparison of its fluorescence properties.

TL;DR: In this paper, a simulation of liquid methanol confined into silica cylindrical pores with diameter D = 24 A has been performed and the influence of H-bond interactions between the fluid and the pore surface on the local structure of the liquid has been investigated.

TL;DR: In this paper, the authors investigated the photoluminescence properties of disordered SWO thin films and performed quantum-mechanical calculations to understand the origin of visible PL at room temperature in disordered SRWO periodic models.

TL;DR: In this paper, the properties of hydrogen bonded clusters (water clusters, and water-ACetonitrile clusters) in these mixtures have been determined by molecular dynamics ab initio and X-ray diffraction techniques.

TL;DR: In this article, the correlation corrected vibrational self-consistent field (CC-VSCF) method was used to compute the vibrational frequencies for the fundamental, OH stretching overtone and combination transitions of HNO3, HNO4 and the HNO 3-H2O complex.

TL;DR: In this paper, the authors investigated the interactions of the Cu(I)/Cu(II) cation with variable ammonia-water ligand field by the quantum chemical approach and found that the most stable structures correlate with the highest donation effects.

TL;DR: In this article, the formation of the hydration shell of chloride ion at room temperature and at a polar stratosphere temperature has been studied by Monte Carlo simulations and a combined model has been applied: the interaction between the water molecules is described by ST2 potential (F.H. Pullman), whereas the description of ion-water interaction is based on SPC model (H.J.C. Berendsen, J.M. Postma, W.F. van Gunsteren, E.P. Hermans, and A.Rahman).

TL;DR: In this article, the electronic effects of five electron withdrawing (EWG) and eight electron donating groups (EDG) on the gas-phase O-H proton dissociation enthalpies, (PDEs), of the short-lived, 2-X-ArOH +, (involved in the single-electron transfer antioxidant mechanism), are studied at the DFT/B3LYP level of theory.

TL;DR: In this paper, an improved model based on a slight reparametrisation of the AMBER force field used in [R. Chelli, P. Procacci, G. Cardini, R.D. Valle, S. Califano, Phys. Chem.