Accurate multireference calculations of the electronic structure of TiF2 and TiCl2 Fulltext Access 5 Pages 2005
Ab initio non-adiabatic coupling elements: Conical intersections of the C2H2 molecule Fulltext Access 5 Pages 2005
Current-independent quantum fluid dynamics of helium atom in strong time-dependent magnetic field Fulltext Access 5 Pages 2005
Cathode diffusion and degradation mechanism of polymeric light emitting devices Fulltext Access 5 Pages 2005
Morphology, intermixing, and glass transition of amorphous acetic-acid films studied by temperature-programmed TOF-SIMS and TPD Fulltext Access 5 Pages 2005
Effect of added electrolytes, NaCl and LiCl, on the palisade layer water structure of Triton X-100 micelle: A fluorescence anisotropy study Fulltext Access 5 Pages 2005
The effect of signs of hyperfine coupling constant on MARY spectra affected by degenerate electron exchange Fulltext Access 5 Pages 2005
Absorption and upconversion light emission properties of Er3+ and Yb3+/Er3+ codoped NaYS2 Fulltext Access 5 Pages 2005
Global fit analysis including the ν9 + ν4 â ν4 hot band of CD3CD3 Fulltext Access 5 Pages 2005
Electronic excitations in vanadium oxide phthalocyanine studied via resonant soft X-ray emission and resonant inelastic X-ray scattering Fulltext Access 5 Pages 2005
pH Effect on the binding of chlorin derivatives with Cremophor EL, a potential drug delivery vehicle Fulltext Access 5 Pages 2005
Entanglement as measure of electron-electron correlation in quantum chemistry calculations Fulltext Access 5 Pages 2005
Direct dynamics studies on the isomerization and H2 elimination reactions of H3PS Fulltext Access 5 Pages 2005
Proton transfer in malonaldehyde: From reaction path to Schrödinger's Cat Fulltext Access 5 Pages 2005
Optimal feedback control of two-photon fluorescence in Coumarin 515 based on genetic algorithm Fulltext Access 5 Pages 2005
Voltammetric redox potentials of carotenoids associated with the xanthophyll cycle in photosynthesis Fulltext Access 5 Pages 2005
Isotope effects in the ultrafast photodissociation of acetone 3s Rydberg state excited at 195Â nm Fulltext Access 5 Pages 2005
Unusual properties of aqueous solutions of l-proline: A molecular dynamics study Fulltext Access 5 Pages 2005
A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation Fulltext Access 5 Pages 2005
Dipole moment of aniline in the excited S1 state from thermochromic effect on electronic spectra Fulltext Access 5 Pages 2005
Spectroscopic evidence for the low-temperature charge-separated state of [Pd(dmit)2] salts Fulltext Access 5 Pages 2005
Replica-exchange molecular dynamics simulation of small peptide in water and in ethanol Fulltext Access 5 Pages 2005
Growth, nitrogen doping and characterization of isolated single-wall carbon nanotubes using liquid precursors Fulltext Access 5 Pages 2005
Comparison of the chain length dependence of the singlet- and triplet-excited states of oligofluorenes Fulltext Access 5 Pages 2005
Proton ENDOR study of the primary donor P740+, a special pair of chlorophyll d in photosystem I reaction center of Acaryochloris marina Fulltext Access 5 Pages 2005
Anion-induced changes in the absorption and fluorescence properties of lumichrome: A new off-the-shelf fluorescent probe Fulltext Access 5 Pages 2005
Intercalation of dimethyl sulphoxide in kaolinite: Molecular dynamics simulation study Fulltext Access 5 Pages 2005
Iron-catalytic growth of prism-shaped single-crystal silicon nanowires by chemical vapor deposition of silane Fulltext Access 5 Pages 2005
Photoluminescence and micro-Raman scattering in ZnO nanoparticles: The influence of acetate adsorption Fulltext Access 5 Pages 2005
Wavelength dependence of the retardation effects in silver nanoparticles followed by polarization resolved hyper Rayleigh scattering Fulltext Access 5 Pages 2005
Conformations and laser-induced fluorescence spectroscopy of jet-cooled 2-(p-fluorophenyl)ethanol Fulltext Access 5 Pages 2005
Excited-state dynamics of trans,trans-distyrylbenzene: A femtosecond transient absorption study Fulltext Access 5 Pages 2005
Local orientational distribution of molecular monolayers probed by nonlinear microscopy Fulltext Access 5 Pages 2005
Decontamination of 2-chloroethyl ethylsulfide using titanate nanoscrolls Fulltext Access 5 Pages 2005
Propensity of heavier halides for the water/vapor interface revisited using the Amoeba force field Fulltext Access 5 Pages 2005
Dissociative electron attachment to uracil deuterated at the N1 and N3 positions Fulltext Access 5 Pages 2005
Oxidation products of iminophosphorane and bis-iminophosphorane: An EPR study Fulltext Access 5 Pages 2005
Thermal properties measurements in biodiesel oils using photothermal techniques Fulltext Access 5 Pages 2005
Theoretical study on the dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides Fulltext Access 5 Pages 2005
Short-range repulsion in the D10+(1Σ+)-state potential of the CdRG (RG = Ar, Kr) molecules determined from a direct continuum â bound excitation detected at the D10+ â X10+(1Σ+) transition Fulltext Access 5 Pages 2005
Trigonometric mapping for the electric field strength in molecular optimal control theory Fulltext Access 5 Pages 2005
Energy relaxation paths in matrix-isolated excited molecules: Comparison of porphycene with dibenzoporphycenes Fulltext Access 5 Pages 2005
A new class of atomic basis functions for accurate electronic structure calculations of molecules Fulltext Access 5 Pages 2005
Reactive dynamics in confined water droplets: Auramine O in AOT/water/heptane microemulsions Fulltext Access 5 Pages 2005
The host-guest inclusion complex of p-chlorophenol inside α-cyclodextrin: An atoms in molecules study Fulltext Access 5 Pages 2005
Behavior of phenol (phenol-d5) on NaX zeolite as studied by 1H NMR and FT-IR techniques Fulltext Access 5 Pages 2005
The influence of coupling on internal stochastic resonance in neural system Fulltext Access 5 Pages 2005
Looking for structural phase transitions in the colossal magnetoresistive thiospinel FeCr2S4 by a multi-temperature single-crystal X-ray diffraction study Fulltext Access 5 Pages 2005
Synthesis of rectangular cross-section AlN nanofibers by chemical vapor deposition Fulltext Access 5 Pages 2005
Mass analyzed threshold ionization spectroscopy of p-cyanophenol cation and the CN substitution effect Fulltext Access 5 Pages 2005
Effect of central metal on intra-molecular exciplex of porphyrin-fullerene double linked dyad Fulltext Access 5 Pages 2005
Second-order nonlinear optical activity vs. chromophore content in simple organic glass/PMMA system Fulltext Access 5 Pages 2005
Quick formation of single-crystal nanocubes of silver through dual functions of hydrogen gas in polyol synthesis Fulltext Access 5 Pages 2005
Molecular dynamics simulation of the sodium octanoate micelle in aqueous solution Fulltext Access 5 Pages 2005
Defects and domain structures in SBA-16 mesoporous films with 3D cubic structure Fulltext Access 5 Pages 2005
Complex-assisted one-step synthesis of ion-exchangeable titanate nanotubes decorated with CdS nanoparticles Fulltext Access 5 Pages 2005
Experimental approach to the anion problem in DFT calculation of the partial charge transfer during adsorption at electrochemical interfaces Fulltext Access 5 Pages 2005
Non-activated pathway in angle-resolved study of H2 molecules produced in the abstraction reaction of incident H atoms on hydrogenated Si(1Â 0Â 0) Fulltext Access 5 Pages 2005
Are resonance-assisted hydrogen bonds 'resonance assisted'? A theoretical NMR study Fulltext Access 5 Pages 2005
Second-harmonic generation and theoretical studies of protonation at the water/α-TiO2 (1 1 0) interface Fulltext Access 5 Pages 2005
Effects of activation conditions on the electrochemical capacitance of activated carbon nanotubes Fulltext Access 5 Pages 2005
Complete temperature study of the relaxation from the high-spin state to low-spin state in a strongly cooperative spin crossover compound Fulltext Access 5 Pages 2005
Cubic or monoclinic Y2O3:Eu3+ nanoparticles by one step flame spray pyrolysis Fulltext Access 5 Pages 2005
Insights into the interplay between electronic structure and protein dynamics: The case of ubiquitin Fulltext Access 5 Pages 2005
Structure and stability of endohedral X@Si20H20 complexes (XÂ =Â Li0/+, Na0/+, K0/+, Be0/2+, Mg0/2+, Ca0/2+) Fulltext Access 5 Pages 2005
Dependence of the optical saturation of fluorescence on rotational diffusion Fulltext Access 5 Pages 2005
A DFT study on the double bond migration of butene catalyzed by ionic pair of 1-ethyl-3-methyl-imidazolium fluoride Fulltext Access 5 Pages 2005
Generalised topological indices: Optimisation methodology and physico-chemical interpretation Fulltext Access 5 Pages 2005
Production of HO2 and O2 by multiple ionization in water radiolysis by swift carbon ions Fulltext Access 5 Pages 2005
Inelastic scattering matrix elements, cross sections and rate constants for transition B(2P1/2) + H2(j = 0) â B(2P3/2) + H2(j = 0) Fulltext Access 5 Pages 2005
Electronic structure properties of carbon nanotubes obtained by density functional calculations Fulltext Access 5 Pages 2005
DFT and TD-DFT investigation of the ground and excited states for dinuclear and mononuclear copper(I) and silver(I) complexes of 3,5-bis(trifluoromethyl)pyrazole and related bis(pyrazolyl)borate Fulltext Access 5 Pages 2005
Stability of a new class of unnatural hydrogen-bonded molecular duplexes: A computational study Fulltext Access 5 Pages 2005
Energy of the quasi-free electron in supercritical argon near the critical point Fulltext Access 5 Pages 2005
Preparation and optical properties of Eu(III) complexes J-aggregate formed on the surface of silver nanoparticles Fulltext Access 5 Pages 2005
Rate constants of the O(1D) reactions with N2, O2, N2O, and H2O at 295Â K Fulltext Access 5 Pages 2005
Perturbative simulation of ultrafast four-wave mixing in electron-transfer systems Fulltext Access 5 Pages 2005
Kinetics of the gas-phase reaction of CF2CF-CFCF2 with O3 and NO3 radicals Fulltext Access 5 Pages 2005