Polarizability and second hyperpolarizability of open-shell Ï-conjugated compounds from spin projection method calculations Fulltext Access 7 Pages 2005
Spectroscopic studies of complexation of p-phenylenediamine with micelles and reverse micelles of Tweens Fulltext Access 7 Pages 2005
Metastable fractions and dissociations energies for fullerene ions Cn+, 42 ⩽ n ⩽ 70 Fulltext Access 7 Pages 2005
Free-jet rotational spectrum and tunneling motion in difluoromethaneâ¯krypton Fulltext Access 7 Pages 2005
A CRDS approach to gas phase equilibrium constants: the case of N2O4 â 2NO2 at 283 K Fulltext Access 7 Pages 2005
Influence of isotherm inflection on the diffusivities of C5-C8 linear alkanes in MFI zeolite Fulltext Access 7 Pages 2005
DFT theoretical studies of UV-Vis spectra and solvent effects in olefin polymerization catalysts Fulltext Access 7 Pages 2005
Systematic inclusion of defects in pure carbon single-wall nanotubes and their effect on the Raman D-band Fulltext Access 7 Pages 2005
Effect of perfluorination on the charge-transport properties of organic semiconductors: density functional theory study of perfluorinated pentacene and sexithiophene Fulltext Access 7 Pages 2005
Study of energy transfer from 7-amino coumarin donors to rhodamine 6G acceptor in non-aqueous reverse micelles Fulltext Access 7 Pages 2005
Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis Fulltext Access 7 Pages 2005
Molecular dynamics simulation of single DNA stretching reveals a novel structure Fulltext Access 7 Pages 2005
Effects of an amphiphilic perfluoro-carboxylate on the J-aggregates of a long-chain merocyanine with chlorine substituent in the mixed monolayers and their mixed Langmuir-Blodgett films Fulltext Access 7 Pages 2005
Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon Fulltext Access 7 Pages 2005
EPR examination of Zn2+ and Cu2+ effect on free radicals in DOPA-melanin-netilmicin complexes Fulltext Access 7 Pages 2005
Shape transitions induced by mechanical external stretching of grafted self-attractive wormlike chains Fulltext Access 7 Pages 2005
Molecular alignment and rotational dynamics in ordered media analyzed by means of gradient-expansion and genetic algorithms Fulltext Access 7 Pages 2005
Time resolved fluorescence study of ketocyanine dye-β cyclodextrin interactions in aqueous and non-aqueous media Fulltext Access 7 Pages 2005
Water molecular arrangement at air/water interfaces probed by atomic force microscopy Fulltext Access 7 Pages 2005
Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations: vibrationally excited states of HD+ Fulltext Access 7 Pages 2005
Photoionization dynamics of an aqueous iodide solution: the temperature dependence Fulltext Access 7 Pages 2005
The prediction of Raman spectra of platinum(II) anticancer drugs by density functional theory Fulltext Access 7 Pages 2005
Thionin in a cyclodextrin nanocavity: Measuring local compressibilities by pressure tuning hole burning spectroscopy Fulltext Access 7 Pages 2005
Spectroscopic signatures of nonrigidity: Algebraic analyses of infrared and Raman transitions in nonrigid species Fulltext Access 7 Pages 2005
Coherent-states dynamics of the H+ + C2H2 reaction at ELab = 30 eV: A complete electron nuclear dynamics investigation Fulltext Access 7 Pages 2005
Effects of the fixed end in single-molecule imaging techniques: A replica-exchange molecular dynamics simulation study Fulltext Access 7 Pages 2005
Synthesis and optical properties of single and bicrystalline ZnS nanoribbons Fulltext Access 7 Pages 2005
Effect of protic solvents on twisted intramolecular charge transfer state formation in coumarin-152 and coumarin-481 dyes Fulltext Access 7 Pages 2005
A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene Fulltext Access 7 Pages 2005
Weak hydrogen bonds C-Hâ¯S and C-Hâ¯F-C in the thiirane-trifluoromethane dimer Fulltext Access 7 Pages 2005
Preparation of a wave packet through a mixed level in Li2; predissociation of one member of the superposition Fulltext Access 7 Pages 2005
New correlation indices invariant to band shifts in generalized two-dimensional correlation infrared spectroscopy Fulltext Access 7 Pages 2005
Ionic solvation in polar supercritical fluids: an integral equation study Fulltext Access 7 Pages 2005
Interplay between Ï-Ï interactions and the H-bonding ability of aromatic nitrogen bases Fulltext Access 7 Pages 2005
The rotational spectrum of the 3,3-dimethyloxetaneâ¯hydrogen chloride complex Fulltext Access 7 Pages 2005
Growth and photoluminescence of SnO2 nanostructures synthesized by Au-Ag alloying catalyst assisted carbothermal evaporation Fulltext Access 7 Pages 2005
Excited state dynamics of a PYP chromophore model system explored with ultrafast infrared spectroscopy Fulltext Access 7 Pages 2005
The asymmetric nature of charge transfer states of the cyano-substituted proton sponge Fulltext Access 7 Pages 2005
Fabrication and emission properties of Er3+/Yb3+ codoped tellurite glass fiber for broadband optical amplification Fulltext Access 8 Pages 2005
Theoretical investigation of stokes shift of 3,4-diaryl-substituted maleimide fluorophores Fulltext Access 8 Pages 2005
Concentration dependence of photoluminescence properties in poly[(2-methoxy,5-octoxy)1,4-phenylenevinylene] thin films Fulltext Access 8 Pages 2005
Study of the luminescence of tris(2-thenoyltrifluoroacetonato)lanthanide(III) complexes covalently linked to 1,10-phenanthroline-functionalized hybrid sol-gel glasses Fulltext Access 8 Pages 2005
Blue electroluminescence from spiro-configured polyfluorene derivatives with hetero-atoms Fulltext Access 8 Pages 2005
Spectrally selective molecular doped solids: spectroscopy, photophysics and their application to ultrafast optical pulse processing Fulltext Access 8 Pages 2005
A combined experimental and theoretical study of the conformation of N,Nâ²-diphenyl-N,Nâ²-di(m-tolyl)benzidine using solid-state 15N NMR and DFT calculations Fulltext Access 8 Pages 2005
A time-resolved luminescence spectroscopy study of self-trapped excitons in NH4H2PO4 crystals Fulltext Access 8 Pages 2005
The second hyperpolarizability of the N2 molecule calculated using the approximate coupled cluster triples model CC3 Fulltext Access 8 Pages 2005
Spectroscopic and fluorescence decay behaviors of Yb3+-doped SiO2-PbO-Na2O-K2O glass Fulltext Access 8 Pages 2005
Influence of deposition temperature (Ts), air flow rate (f) and precursors on cathodoluminescence properties of ZnO thin films prepared by spray pyrolysis Fulltext Access 8 Pages 2005
First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride Fulltext Access 8 Pages 2005
A joint theoretical and experimental study of phenylene-acetylene molecular wires Fulltext Access 8 Pages 2005
Morphing the ground state potential of the hydrogen-bonded complex HBr-HBr Fulltext Access 8 Pages 2005
Excited states of pigments in photosystem II reaction centers of photosynthesis: Characterization into a central dimer and remaining monomers Fulltext Access 8 Pages 2005
Quantum dynamics under coherent and incoherent effects of a spin bath in the Keldysh formalism: application to a spin swapping operation Fulltext Access 8 Pages 2005
Electron impact ionization of C3H8: appearance energies and temperature effects Fulltext Access 8 Pages 2005
Quenching of Si nanocrystal photoluminescence by doping with gold or phosphorous Fulltext Access 8 Pages 2005
Analysis of similarity/dissimilarity of DNA sequences based on a 3-D graphical representation Fulltext Access 8 Pages 2005
IncDFT: Improving the efficiency of density functional theory using some old tricks Fulltext Access 8 Pages 2005
Charge transfer through double-strand DNA and its base-mismatched ones: Theoretical analysis based on semiempirical molecular orbital calculations Fulltext Access 8 Pages 2005
Density functional molecular orbital calculations on the stability of hydrogen-bonded 4-hydroxyazobenzene dimers Fulltext Access 8 Pages 2005
Binding and relaxation behavior of Coumarin-153 in lecithin-taurocholate mixed micelles: A time resolved fluorescence spectroscopic study Fulltext Access 8 Pages 2005
Ab initio and DFT theoretical studies and rate constants calculation on the reactions O (3P) atoms with HOX (XÂ =Â Cl, Br) Fulltext Access 8 Pages 2005
Intramolecular charge transfer and locally excited states of the fullerene-linked quarter-thiophenes dyad Fulltext Access 8 Pages 2005
Fragmentation of heme and hemin+ with sequential loss of carboxymethyl groups: A DFT and mass-spectrometry study Fulltext Access 8 Pages 2005
Spin-orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study Fulltext Access 8 Pages 2005
Characteristics of novel sandwiched beryllium, magnesium, and calcium dimers: C5H5BeBeC5H5, C5H5MgMgC5H5, and C5H5CaCaC5H5 Fulltext Access 8 Pages 2005
Relaxing the graphite lattice along critical directions: The effect of the electron-phonon coupling on the Ï electron band structure Fulltext Access 8 Pages 2005
The mechanical properties of single-crystal and ultrananocrystalline diamond: A theoretical study Fulltext Access 8 Pages 2005
Photoinduced electron transfer from dimethyl aniline to coumarin dyes in reverse micelles Fulltext Access 8 Pages 2005
Electron charge redistribution upon hydride addition to carbonylic compounds Fulltext Access 8 Pages 2005
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution Fulltext Access 8 Pages 2005
Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene Fulltext Access 8 Pages 2005
Three-gold clusters form nonconventional hydrogen bonds O-Hâ¯Au and N-Hâ¯Au with formamide and formic acid Fulltext Access 8 Pages 2005
QTAIM study of the electronic structure and strain energy of fluorine substituted oxiranes and thiiranes Fulltext Access 8 Pages 2005
Vibrational spectroscopy and density functional theory study on 1,4-bis[2-(4-pyridyl) ethenyl]-benzene Fulltext Access 8 Pages 2005