Theoretical study of dihydrogen bonds in HnMHâ¯HArF and HnMHâ¯HKrF complexes (n = 1-3; M = Be, Al, Ga, Si, Ge) Fulltext Access 6 Pages 2006
Theoretical investigation of the weakly dihydrogen bonded dimers H2 â nXnAlHâ¯HArF and H2 â nXnAlHâ¯HKrF (n = 0-2; X = F, Cl) Fulltext Access 6 Pages 2006
Transient photocurrents in a charge transfer complex of trinitrofluorenone with a carbazole substituted discotic liquid crystal Fulltext Access 6 Pages 2006
Cluster-assisted multiple ionization of methyl iodide by a nanosecond laser: Influence of laser intensity on the kinetic energy and peak profile of multicharged ions Fulltext Access 6 Pages 2006
Matrix isolation infrared spectroscopic and density functional theoretical study of the reactions of transition metal monoxide (ScO and TiO) with acetylene Fulltext Access 6 Pages 2006
Theoretical and experimental study of disordered Ba0.45Sr0.55 TiO3 photoluminescence at room temperature Fulltext Access 6 Pages 2006
Stochastic description of quantum open systems: Formal solution and strong dissipation limit Fulltext Access 6 Pages 2006
Theoretical approach on spin-dependent conductance in a magnetic-quantum wire Fulltext Access 6 Pages 2006
Estimation of critical amplitudes of the correlation length by means of calorimetric and viscosimetric measurements Fulltext Access 6 Pages 2006
The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach Fulltext Access 6 Pages 2006
A combined theoretical and experimental investigation about the influence of the dopant in the anodic electropolymerization of α-tetrathiophene Fulltext Access 6 Pages 2006
Substrate size effects in the modeling of molecular grafting: Case of organo-silane chains on silica Fulltext Access 6 Pages 2006
Study of the structural characteristics of a group of natural silicates by means of their Kβ emission spectra Fulltext Access 6 Pages 2006
Excitonic effects in molecular crystals built up by small organic molecules Fulltext Access 6 Pages 2006
Theoretical investigation of the coexistence of α and β-nitric acid trihydrates (NAT) molecular conformations Fulltext Access 6 Pages 2006
Observation and dynamics of “mixed-valence isomers” and a thermodynamic estimate of electronic coupling parameters Fulltext Access 6 Pages 2006
Frequency dependent Raman scattering activities of BeH2, MgH2, CaH2, SrH2, and H2O, H2S, H2Se, H2Te, evaluated by the ab initio relativistic four component method Dirac-Hartree-Fock Fulltext Access 6 Pages 2006
Near infrared photodissociation spectra of the aniline+-argon ionic complexes Fulltext Access 6 Pages 2006
Stability of atomic systems containing two positrons, Ps2H+, Ps2F+, and Ps2Cl+: A multireference configuration interaction approach Fulltext Access 6 Pages 2006
Nonlinear optical properties of highly conjugated push-pull porphyrin aggregates: Role of intermolecular interaction Fulltext Access 6 Pages 2006
Failure of time-dependent density functional methods for excitations in spatially separated systems Fulltext Access 6 Pages 2006
Low-energy electron attachment to SF6 molecules: Vibrational structure in the cross-section for SF5- formation up to 1Â eV Fulltext Access 6 Pages 2006
Dynamics of intramolecular vibrational redistribution in propargylchloride molecule studied by time-resolved Raman spectroscopy Fulltext Access 6 Pages 2006
The enthalpy of formation of the pentane-2,4-dionate radical: A complete basis set approach Fulltext Access 6 Pages 2006
Formation of nanostructures of hexaphenylsilole with enhanced color-tunable emissions Fulltext Access 6 Pages 2006
The conformational flexibility in N-phenylformamide: An ab initio approach supported by microwave spectroscopy Fulltext Access 6 Pages 2006
Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study Fulltext Access 6 Pages 2006
Photoinduced absorption in an alternating polyfluorene copolymer for photovoltaic applications Fulltext Access 6 Pages 2006
Photochemistry of AgCl-water clusters: Comparison with Clâ-water clusters Fulltext Access 6 Pages 2006
Criteria for quantum coherent transfer of excitations between chromophores in a polar solvent Fulltext Access 6 Pages 2006
Dynamics of a complex diffusion-precipitation-re-dissolution Liesegang pattern Fulltext Access 6 Pages 2006
Investigation of threshold laser intensities for melting and evaporation of spherical and spheroidal nanoparticles in media by short laser pulses Fulltext Access 6 Pages 2006
Characterization of core-shell type and alloy Ag/Au bimetallic clusters by using extended X-ray absorption fine structure spectroscopy Fulltext Access 6 Pages 2006
Probing Dyson orbitals with Green's Function theory and Electron Momentum Spectroscopy Fulltext Access 6 Pages 2006
Theoretical study of the hydroboration reaction of disilenes with borane Fulltext Access 6 Pages 2006
Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system Fulltext Access 6 Pages 2006
Excited S1 state dipole moments of nitrobenzene and p-nitroaniline from thermochromic effect on electronic absorption spectra Fulltext Access 6 Pages 2006
Electroabsorption spectra of carotenoid isomers: Conformational modulation of polarizability vs. induced dipole moments Fulltext Access 6 Pages 2006
Wavepacket correlation function for electronically nonadiabatic reactions Fulltext Access 6 Pages 2006
Heat of formations and group interactions of polydifluoroaminoadamantanes: First-principle predictions Fulltext Access 6 Pages 2006
Reflection-free complex absorbing potential for electronic structure calculations: Feshbach type autoionization resonance of Helium Fulltext Access 6 Pages 2006
Accommodation of ethanol, acetone and benzaldehyde by the liquid-vapor interface of water: A molecular dynamics study Fulltext Access 6 Pages 2006
Kinetic equation and transport properties of large, heavy ions in a gas in any regime in external fields Fulltext Access 6 Pages 2006
Photophysics of 9-amino acridine hydrochloride hydrate single microcrystals Fulltext Access 6 Pages 2006
Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by 35Cl NQR spectroscopy and DFT calculations Fulltext Access 6 Pages 2006
Time-resolved electrical conductance spectroscopy of chemical reactions on nano-space Fulltext Access 6 Pages 2006
Density functional study of triazole and thiadiazole systems as electron transporting materials Fulltext Access 6 Pages 2006
14N nuclear quadrupole resonance of picolinic, nicotinic, isonicotinic and dinicotinic acids Fulltext Access 6 Pages 2006
Third-order nonlinear optical studies of newly synthesized polyoxadiazoles containing 3,4-dialkoxythiophenes Fulltext Access 6 Pages 2006
Computational study of keto-enol equilibria of tropolone in gas and aqueous solution phase Fulltext Access 6 Pages 2006
Influence of adsorption orientation of methyl orange on silver colloids by Raman and fluorescence spectroscopy: pH effect Fulltext Access 6 Pages 2006
Synthesis and characterization of silver nanoparticles in AOT microemulsion system Fulltext Access 6 Pages 2006
First-principles study of field emission properties of gas adsorption on the carbon nanotubes Fulltext Access 6 Pages 2006
DFT study and IR spectra of hexaphenoxycyclotriphosphazene G0câ² generation phosphorus dendrimer Fulltext Access 6 Pages 2006
Leading coordinate analysis of reaction pathways in proton chain transfer: Application to a two-proton transfer model for the green fluorescent protein Fulltext Access 6 Pages 2006
Screening dependence of the dynamical and structural properties of BKS silica Fulltext Access 6 Pages 2006
Molecular dynamics simulation of acetamide solvation using interaction energy components: Application to structural and energy properties Fulltext Access 6 Pages 2006
Double ionisation of ICN and BrCN studied by a new photoelectron-photoion coincidence technique Fulltext Access 6 Pages 2006
First-principles study of lithium adsorption on Si(1Â 0Â 0)2Â ÃÂ 1 and Ge(1Â 0Â 0)2Â ÃÂ 1 surface at 1.0 monolayer coverage Fulltext Access 6 Pages 2006
Near-contact adiabatic suppression of electron transfer in the inverted region Fulltext Access 6 Pages 2006
Magnetic property and theoretical study on a new one-dimensional coordination polymer [Co(μ1,3-SCN)(μ-MPyO)(SCN)(CH3OH)]n with mixed bridging ligands Fulltext Access 6 Pages 2006
Numerical evidence of Luttinger liquid behavior of potassium doped trans-polyacetylene chain of infinite length Fulltext Access 6 Pages 2006
Investigation of charge-carrier injection characteristics in NPB/Alq3 heterojunction devices Fulltext Access 6 Pages 2006
Electron transfer across α-helical peptides: Potential influence of molecular dynamics Fulltext Access 6 Pages 2006
Stability of the guanine-cytosine radical cation in DNA base pairs triplets Fulltext Access 6 Pages 2006
Redox-gated electron transport in electrically wired ferrocene molecules Fulltext Access 6 Pages 2006
Prediction of surface tension of HFD-like fluids using the Fowler's approximation Fulltext Access 6 Pages 2006
Experimental Q-dependence of the rotational JÂ =Â 0-to-1 transition of molecular hydrogen adsorbed in single-wall carbon nanotube bundles Fulltext Access 6 Pages 2006
Platinum (II) dialkynyl bridged binuclear complex and related multinuclear oligomer: Comparison of EXAFS and X-ray crystal structure studies Fulltext Access 6 Pages 2006
Observation of a persistent infrared absorption following two photon ionization of liquid water Fulltext Access 6 Pages 2006
Harmonic vibrational blue shifts in FXeHâ¦Y complexes (Y = N2, CO, BF and HF) predicted by a perturbative model Fulltext Access 6 Pages 2006
State resolved rotational excitation cross-sections and rates in H2Â +Â H2 collisions Fulltext Access 6 Pages 2006
Selective vibrational population transfer between electronic states of the Na2 molecule with ultrashort laser pulses Fulltext Access 6 Pages 2006
Synthesis of terahertz electromagnetic wave pulses using amplitude-and-phase masks Fulltext Access 6 Pages 2006