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Showing papers in "Chemical Physics in 2004"


Journal ArticleDOI
TL;DR: In this article, the molecular behavior of some pyridine derivatives as corrosion inhibitors of iron and aluminum in acid media, were studied quantum electrochemically, and a linear correlation between each of these and the inhibition efficiencies were demonstrated.

160 citations


Journal ArticleDOI
TL;DR: In this article, the bulk electronic and optical properties of indium tin oxide (ITO) were calculated using density functional theory (DFT) and the dependence of the electronic properties of ITO on a variety of parameters such as the tin content, cubic lattice parameter and distance between adjacent tin atoms was investigated.

134 citations


Journal ArticleDOI
TL;DR: In this paper, the authors used synchrotron radiation available at the EL ectron S tretcher A ccelerator ELSA in Bonn to obtain X-ray absorption spectra for a number of selected chromium compounds of known chemical structure.

128 citations


Journal ArticleDOI
TL;DR: In this paper, femtosecond electron diffraction is applied to the study of a strongly driven, laser induced solid-to-liquid phase transition in polycrystalline aluminum.

115 citations


Journal ArticleDOI
TL;DR: In this paper, the authors investigated the dynamics of the spin-boson model when the spectral density of the boson bath shows a resonance at a characteristic frequency Ω but behaves Ohmically at small frequencies.

106 citations


Journal ArticleDOI
TL;DR: In this article, the molecular vibrations of 2,4-dinitrophenol (DNP) were investigated in polycrystalline sample, at room temperature, by Fourier transform infrared (FT-IR) and FT-Raman spectroscopies.

98 citations


Journal ArticleDOI
TL;DR: In this article, the accuracy and reliability of the CIS(D) quantum chemical method and a spin-component scaled variant (SCS-CIS(D)) are tested for calculating 0-0 excitation energies of organic molecules.

96 citations


Journal ArticleDOI
TL;DR: In this paper, the effect of each amino acid in close contact with the chromophore and derived a quantitative and predictive relationship between structure and optical properties, based on this relationship, the structural, optical and vibrational properties of the different states of wild-type GFP and of two mutants, EGFP (F64L/S65T/T203Y) and E2GFP, are then specifically studied.

90 citations


Journal ArticleDOI
TL;DR: In this article, a detailed study of photo-induced electron transfer reactions from an electronically excited state of a dye molecule to the conduction band of a semiconductor substrate is presented.

84 citations


Journal ArticleDOI
TL;DR: In this paper, a dual transformation method was developed to deal with the dynamics in Coulombic systems using time-dependent adiabatic states defined as eigenfunctions of the instantaneous electronic Hamiltonian.

79 citations


Journal ArticleDOI
TL;DR: In this article, several strategies for the efficient simulation of open quantum systems are developed and tested on the spin-boson model and verified for several test cases including both coherent and incoherent dynamics, involving timescales differing by several orders of magnitude.

Journal ArticleDOI
TL;DR: In this article, the authors investigated the feasibility of reparameterized multi-reference semi-empirical methods in the context of direct wavepacket dynamics, where the electronic and nuclear Schrodinger equations are solved simultaneously.

Journal ArticleDOI
TL;DR: In this article, a time-of-flight mass spectrometer coupled to a He I lamp was used to study the ionic dissociation of α-amino acids.

Journal ArticleDOI
TL;DR: In this paper, the charge transporting properties of rubrene and tetra( t -butyl)-rubrene were examined in the form of amorphous films as functions of electric field and temperature by means of time-of-flight technique.

Journal ArticleDOI
TL;DR: In this paper, the band shape of hydrogen bond vibrations is studied theoretically, taking into account Fermi-Davydov resonance phenomena and strong interaction of the H-bond vibrations with the lattice phonons.

Journal ArticleDOI
TL;DR: In this article, the indirect nuclear spin-spin coupling constants of allene and of two sterically strained hydrocarbons were compared with each other and with experimental equilibrium constants, obtained from experiment by subtracting calculated vibrational contributions.

Journal ArticleDOI
TL;DR: In this paper, the authors derived several Li+ and Na+-acetonitrile models from ab initio calculations at the counterpoise-corrected MP2/TZV++(d,p) level for distorted ion-(MeCN)n clusters with n=1, 4 and 6.

Journal ArticleDOI
TL;DR: In this paper, the authors showed that triplet states of a fluorescent diamine derivative (TPD) form a transient reservoir of excitation energy for short-living triplets of [Ir(ppy) 3 ] and the rates of forward and back energy transfer are interrelated through their energy, intrinsic lifetimes and intermolecular distance.

Journal ArticleDOI
TL;DR: In this paper, the authors studied the spin-boson model with Breit-Wigner shape and showed that if the frequency X is much larger than the qubit energy scales, the dynamics correspond to an ohmic spin-boob model with a strongly reduced tunnel splitting.

Journal ArticleDOI
TL;DR: In this article, the average number of secondary electrons after 100 fs in ice is about 25, slightly higher than in water, where it is about 20 The difference in damage between ice and water is discussed in the context of sample handling for biomolecular systems.

Journal ArticleDOI
TL;DR: In this paper, the authors investigated the lithium chloride ionic associations in dilute aqueous solutions over a wide temperature range and found a general trend of increasing ionic association at high temperatures and low densities.

Journal ArticleDOI
TL;DR: In this article, the π-electron delocalization and related resonance parameter were calculated following the procedure suggested by Grabowski, and compared with the Gilli λ -parameter.

Journal ArticleDOI
TL;DR: In this paper, a near-edge X-ray absorption fine structure (NEXAFS) spectroscopy at the N K-edge was used to investigate the influence of the Pt tethers bound to the porphyrin through the ethynyl moiety on the electronic structure of the tetrapyrrolic cycle.

Journal ArticleDOI
TL;DR: In this paper, the density functional theory (DFT) and semi-empirical levels have been carried out for the pyrromethene 546 laser dye and its unsubstituted derivatives.

Journal ArticleDOI
TL;DR: In this article, the charge carrier dynamics at a thermally grown 15 A thick SiO 2 /Si(1/0/0) interface has been studied by time-resolved Si 2p core level photoemission.

Journal ArticleDOI
TL;DR: In this article, the current and the associated noise for the transport through a two-site molecule driven by an external oscillating field were analyzed and an intuitive physical picture explaining the nontrivial structure found in the noise properties as a function of the driving amplitude was presented.

Journal ArticleDOI
TL;DR: In this paper, the experimental Raman spectra of polycyclic aromatic hydrocarbons (PAHs) belonging to the D 2h symmetry point group, recorded with different exciting laser energies, are presented and compared with simulations obtained by quantum chemical methods in the framework of Albrecht's theory restricted to the A term.

Journal ArticleDOI
TL;DR: In this paper, structural and elastic properties of AlN are investigated by using a molecular dynamics simulation based on the Tersoff empirical interatomic potential for both zinc-blende and rock-salt structures.

Journal ArticleDOI
TL;DR: In this article, the force field and structural parameters modifications upon the formation of intramolecular hydrogen bond and proton transfer reaction in N -methyl-2-hydroxybenzylidene amine (HBZA) are determined on the basis of ab initio and DFT calculations.

Journal ArticleDOI
TL;DR: In this article, the static, dynamic and vibrational polarizability of six uracil tautomers were calculated by coupled cluster (CCSD, CCSD(T)) and DFT B97-1 and PBE1PBE functionals in vacuo and in solution.