Photophysical properties of pyrrolobenzenes with different linking and substitution pattern: The transition between charge transfer states with large (MICT) and small (TICT) resonance interaction Fulltext Access 6 Pages 2005
Atomic and electronic structure of the orthoboric (H3BO3) and metaboric (H3B3O6) acids nanotubes Fulltext Access 6 Pages 2005
Electron stimulated desorption of anions from condensed XCN (XÂ =Â Cl, Br): State selectivity in the desorption spectra of fragment anions Fulltext Access 6 Pages 2005
Absorption spectra modification in poly(3-hexylthiophene):methanofullerene blend thin films Fulltext Access 6 Pages 2005
Coexistence of ketenimine species and tetra-Ï adduct at acetyl cyanide/Si(1Â 0Â 0)-2Â ÃÂ 1 Fulltext Access 6 Pages 2005
First-order hyperpolarizability of pyridinium N-phenolate betaine dye: Ab initio study Fulltext Access 6 Pages 2005
Transition pathways in complex systems: Reaction coordinates, isocommittor surfaces, and transition tubes Fulltext Access 6 Pages 2005
Radiative lifetime and multiquantum vibrational relaxation of SO(B3Σâ, vâ²Â = 3) by collisions with He Fulltext Access 6 Pages 2005
Intramolecular reorganization energies and Franck-Condon integrals for ET from pheophytin to quinone in bacterial photosynthetic reaction centers Fulltext Access 6 Pages 2005
Ab initio investigations of lithium insertion in boron and nitrogen-doped single-walled carbon nanotubes Fulltext Access 6 Pages 2005
Highly oriented planar arrays of SWCNTs grown onto HOPG substrates by means of an 'all-laser' process Fulltext Access 6 Pages 2005
Ultrafast vibrational energy transfer from O-H stretching modes of liquid water Fulltext Access 6 Pages 2005
Ultrafast studies on the energy relaxation dynamics and the concentration dependence in Ag:Bi2O3 nanocomposite films Fulltext Access 6 Pages 2005
Theoretical rate constants for the reaction BF2Â +Â NFÂ =Â BF3Â +Â N of importance in boron nitride chemistry Fulltext Access 6 Pages 2005
A coarse grained model for the dynamics of flap opening in HIV-1 protease Fulltext Access 6 Pages 2005
Preparation of a SERS substrate using vacuum-synthesized silver nanoparticles Fulltext Access 6 Pages 2005
Theoretical studies on aurophilicity and excited-state properties in binuclear gold (I) trithiocarbonate and related complexes Fulltext Access 6 Pages 2005
Density functional characterization of the potential energy surface of the NO2Â +Â Br reaction Fulltext Access 6 Pages 2005
Accurate interaction energies for argon, krypton, and benzene dimers from perturbation theory based on the Kohn-Sham model Fulltext Access 6 Pages 2005
Inelastic scattering and emission correlated with enormous SERS of dye adsorbed on Ag nanoparticles Fulltext Access 6 Pages 2005
TiO2 nano-porous photoelectrochemical cells (PECs) sensitized with mixed cationic/anionic dye systems: Role of the second cationic fluorescent dye on the photocurrent enhancement Fulltext Access 6 Pages 2005
Global minima and energetics of Li+(H2O)n and Ca2+(H2O)n clusters for n ⩽ 20 Fulltext Access 6 Pages 2005
Organic-vapor detection using carbon-nanotubes nanocomposite microacoustic sensors Fulltext Access 6 Pages 2005
Effect of hydration on the long-range order of lipid multilayers investigated by in situ time-resolved energy dispersive X-ray diffraction Fulltext Access 6 Pages 2005
Structural arrangement and dynamics of the hydrated Mg2+: An ab initio QM/MM molecular dynamics simulation Fulltext Access 6 Pages 2005
A modified potential energy surface for the C2H + H2 â C2H2 + H reaction and a theoretical study on its rate constants Fulltext Access 6 Pages 2005
Sub-5 fs time-resolved dynamic Franck-Condon overlaps associated with the S1 â S0 stimulated transition in oligothiophene 13-mer Fulltext Access 6 Pages 2005
Selective formation of Ni13O8+ and Ni16O10+ by the reactions of nickel cluster cations with oxygen Fulltext Access 6 Pages 2005
Water bilayer on the Pd/Au(1Â 1Â 1) overlayer system: Coadsorption and electric field effects Fulltext Access 6 Pages 2005
A look inside the cavity of hydrated α-cyclodextrin: A computer simulation study Fulltext Access 6 Pages 2005
The CO-H interaction on Pt(1Â 1Â 1) studied using temperature programmed vibrational sum frequency generation Fulltext Access 6 Pages 2005
Solvent-dependent intra- and intermolecular vibrational energy transfer of W(CO)6 probed with sub-picosecond time-resolved infrared spectroscopy Fulltext Access 6 Pages 2005
Structure and vibrational spectra of dimethylsilanediol and methylsilanetriol dimers Fulltext Access 6 Pages 2005
Applications of genetic algorithms for inverting positron lifetime spectrum Fulltext Access 6 Pages 2005
H atom-induced oxidation reaction on water-terminated Si surface, 2HÂ +Â H2O/Si(1Â 0Â 0)-(2Â ÃÂ 1): A theoretical study Fulltext Access 6 Pages 2005
High-aperture-excitation and -detection fluorescence spectroscopy with polarized light Fulltext Access 6 Pages 2005
Analytical expressions of exchange and three-center nuclear attraction integrals over 1s and 2s Slater orbitals with different exponents Fulltext Access 6 Pages 2005
Smooth/rough layering in liquid-crystalline/gel state of dry phospholipid film, in relation to its ability to generate giant vesicles Fulltext Access 6 Pages 2005
Computational evidence in favor of a protonated chromophore in the photoactivation of phytochrome Fulltext Access 6 Pages 2005
Observation of a substantially-bound excited-core Rydberg state in I2 by optical triple resonance Fulltext Access 6 Pages 2005
Intracavity laser absorption spectroscopy with a vertical external cavity surface emitting laser at 2.3 μm: Application to water and carbon dioxide Fulltext Access 6 Pages 2005
Dye-sensitized solar cells using retinoic acid and carotenoic acids: Dependence of performance on the conjugation length and the dye concentration Fulltext Access 6 Pages 2005
Nature and electronic properties of Y-junctions in CNTs and N-doped CNTs obtained by the pyrolysis of organometallic precursors Fulltext Access 6 Pages 2005
The asymptotic region of the potential energy surfaces relevant for the O(3P) + SO(X3Σâ) reaction Fulltext Access 6 Pages 2005
Is there a coupling between rotational and translational motion of methane in silicalite-1 and AlPO4-5? Fulltext Access 6 Pages 2005
Fluorite-to-Aurivillius phase transformation kinetics in sol-gel derived SBT thin films Fulltext Access 6 Pages 2005
Spin dynamics of carrier generation in a photoconductive C60-doped poly(N-vinylcarbazole) film Fulltext Access 6 Pages 2005
Excitation wavelength dependence of solvation dynamics of coumarin 480 in a lipid vesicle Fulltext Access 6 Pages 2005
Theoretical prediction of a novel inorganic fullerene-like family of silicon-carbon materials Fulltext Access 6 Pages 2005
Intramolecular charge transfer in the porphyrin-oligothiophene-fullerene triad Fulltext Access 6 Pages 2005
The torsional potential in 2,2â²-bipyrrole revisited: High-level ab initio and DFT results Fulltext Access 6 Pages 2005
Measurement of handedness in multiwalled carbon nanotubes by electron diffraction Fulltext Access 6 Pages 2005
Photocatalytic H2 evolution over a new visible-light-driven photocatalyst In12NiCr2Ti10O42 Fulltext Access 6 Pages 2005
Structure and electronic properties of cobalt atoms encapsulated in Sin (n = 1-13) clusters Fulltext Access 6 Pages 2005
Potential curves for alkaline-earth dimers by density functional theory with long-range correlation corrections Fulltext Access 6 Pages 2005
Dynamics of rigidly rotating spirals under periodic modulation of excitability Fulltext Access 6 Pages 2005
Effects of strong paramagnetic interactions on solid-state deuterium NMR spectra Fulltext Access 6 Pages 2005
Desolvation of enkephalin-H2O clusters ejected from a quickly heated film Fulltext Access 6 Pages 2005
In situ growth of Indium nanocrystals on InP nanorods mediated by electron beam of transmission electron microscope Fulltext Access 6 Pages 2005
Keto-enol tautomerism of two structurally related Schiff bases: Direct and indirect way of creation of the excited keto tautomer Fulltext Access 6 Pages 2005
Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case Fulltext Access 6 Pages 2005
Dipole-induced chiral smectic-C phase in a eutectic mixture of cholesterol esters Fulltext Access 6 Pages 2005
Light emission spectroscopy of self-assembled arrays of silver nano-crystals with the STM Fulltext Access 6 Pages 2005
Anchor group influence on molecule-metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid Fulltext Access 6 Pages 2005
Ion kinetic energy distributions and cross sections for the electron impact ionization of ethyl tert-butyl ether Fulltext Access 6 Pages 2005
An ab initio study on structures and isomerization of magnesium chlorosilylenoid H2SiClMgCl Fulltext Access 6 Pages 2005
Encapsulation of self-assembled FePt magnetic nanoparticles in PCL nanofibers by coaxial electrospinning Fulltext Access 6 Pages 2005
Global minima for water clusters (H2O)n, n ⩽ 21, described by a five-site empirical potential Fulltext Access 6 Pages 2005
Intensity borrowing in high J levels of the c 3Π-X 1Σ+ (0-0) transition of carbon monoxide Fulltext Access 6 Pages 2005
Structure and stability of oligomeric clusters produced in the ionization of acetonitrile Fulltext Access 6 Pages 2005
Excited-state proton transfer and excited-state de-hydrogen bonding of the push-pull styryl system Fulltext Access 6 Pages 2005
Errors in the Ewald summation method with electrostatic layer correction for Coulomb interactions in slab geometry Fulltext Access 6 Pages 2005
Calculation of the entropy of lattice polymer models from Monte Carlo trajectories Fulltext Access 6 Pages 2005
Real-time investigation of the photodissociation dynamics of p-chlorotoluene and p-dichlorobenzene Fulltext Access 6 Pages 2005
Desorption kinetic detection of different adsorption sites on opened carbon single walled nanotubes: The adsorption of n-nonane and CCl4 Fulltext Access 6 Pages 2005
Enhancement of three-photon absorption cross-sections in a novel class of symmetrical charge transfer fluorene-based molecules Fulltext Access 6 Pages 2005
Ab initio study of the electronic states of BS including spin-orbit coupling Fulltext Access 6 Pages 2005
Effect of bromide on the interfacial structure of aqueous tetrabutylammonium iodide: Photoelectron spectroscopy and molecular dynamics simulations Fulltext Access 6 Pages 2005
Synthesis, structure and optical limiting property of CoII, MnII and CdII complexes with di-Schiff base and reduced di-Schiff base ligands Fulltext Access 6 Pages 2005
Molecular structure distortions and the Mulliken-Rieke rule: The case of t-stilbene Fulltext Access 6 Pages 2005
Low-lying electronic states of the OCS+ ion studied using multiconfiguration second-order perturbation theory Fulltext Access 6 Pages 2005