Ï(3) measurements and optical limiting in dibenzylideneacetone and its derivatives Fulltext Access 6 Pages 2006
Energetic, structural, and kinetic characterization of the hydrogen abstraction reaction N(4S) + CH4 â NH(X3Σâ) + CH3 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
Infrared spectrum of 2-hydroxyphenoxyl radical and photoisomerization between trans and cis 2-hydroxyphenyl nitrites Fulltext Access 6 Pages 2006
Kinetic analysis using square-wave stimulation in modulation excitation spectroscopy: Mixing property of a flow-through PM-IRRAS cell Fulltext Access 6 Pages 2006
Current-voltage curves for molecular junctions computed using all-electron basis sets Fulltext Access 6 Pages 2006
The structure of Co2+ in liquid ammonia: Monte Carlo simulation including three-body correction 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
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
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
End-on versus side-on coordination of dinitrogen to titanium-benzene complex Fulltext Access 6 Pages 2006
Singlet-triplet separation in BN and C2: Simple yet exceptional systems for advanced correlated methods Fulltext Access 6 Pages 2006
Modelling interactions between Loop1 of Fasciculin2 (Fas2) and Torpedo californica acetylcholinesterase (TcAChE) Fulltext Access 6 Pages 2006
pH dependent surface enhanced Raman study of Phe + Ag complex and DFT calculations for spectral analysis Fulltext Access 6 Pages 2006
Decorating carbon nanotubes with nanostructured nickel particles via chemical methods Fulltext Access 6 Pages 2006
Excitation energy migration between elongated fluorophores in uniaxially oriented polyvinyl alcohol films Fulltext Access 6 Pages 2006
X-ray powder diffraction and LIESST-effect of the spin transition material [Fe(bpp)2](NCS)2 · 2H2O Fulltext Access 6 Pages 2006
The oxidation pathways of Ti+ by acetaldehyde in the gas phase: A density functional theory investigation Fulltext Access 6 Pages 2006
Theoretical study of carbon dioxide-carbon monoxide conversion by La+, Hf+ and Ta+ Fulltext Access 6 Pages 2006
Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the Iâ(H2O)6 cluster 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
Chaotic motion in bending induced intramolecular transition: A case study of HCN, HNC and the transition state Fulltext Access 6 Pages 2006
Direct quantum dynamics using variational multi-configuration Gaussian wavepackets Fulltext Access 6 Pages 2006
Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis Fulltext Access 6 Pages 2006
Influence of nuclear fluctuations on the NMR parameters of bullvalene: A Feynman path integral - Ab initio study Fulltext Access 6 Pages 2006
Density functional theory study of the B10, B10- and B10+ clusters and their sandwich-type metal compounds Fulltext Access 6 Pages 2006
Gaussian basis sets of 5 zeta valence quality for correlated wave functions Fulltext Access 6 Pages 2006
Origin of chiral discrimination by a two-dimensionally chiral self-assembled monolayer: A quantum chemical study Fulltext Access 6 Pages 2006
Rapid synthesis of small silver nanocubes by mediating polyol reduction with a trace amount of sodium sulfide or sodium hydrosulfide Fulltext Access 6 Pages 2006
Control of multiwall carbon nanotubes dispersion in polyamide6 matrix: An assessment through electrical conductivity Fulltext Access 6 Pages 2006
The amorphous analogs of the crystalline monohydrate of HCl: Structures and spectra 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
Photophysics of 9-amino acridine hydrochloride hydrate single microcrystals 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
Harmonic vibrational blue shifts in FXeHâ¦Y complexes (Y = N2, CO, BF and HF) predicted by a perturbative model 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
Excited S1 state dipole moments of nitrobenzene and p-nitroaniline from thermochromic effect on electronic absorption spectra 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
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
Photoinduced absorption in an alternating polyfluorene copolymer for photovoltaic applications 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
Third-order nonlinear optical studies of newly synthesized polyoxadiazoles containing 3,4-dialkoxythiophenes 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
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
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