Cationic surfactants/copoly(styrene oxide-ethylene oxide) systems: A physico-chemical investigation Fulltext Access 10 Pages 2005
Theoretical structure of the low lying electronic states of yttrium fluoride YF Fulltext Access 10 Pages 2005
An ab initio study of the electronic spectrum of Zn2 including spin-orbit coupling Fulltext Access 10 Pages 2005
Even tempered basis sets for four-component relativistic quantum chemistry Fulltext Access 10 Pages 2005
Structural investigation of water-acetonitrile mixtures: An ab initio, molecular dynamics and X-ray diffraction study Fulltext Access 10 Pages 2005
Excitation energy transfer in a weakly coupled system: Studies with time-resolved fluorescence microscopy and laser induced transient grating techniques Fulltext Access 10 Pages 2005
Ultrafast photochemistry of cyclopentadiene: Competing hydrogen migration and electrocyclic ring closure Fulltext Access 10 Pages 2005
A DFT study on the deprotonation antioxidant mechanistic step of ortho-substituted phenolic cation radicals Fulltext Access 10 Pages 2005
Classical treatments of quantum mechanical effects in collisions of weakly bound complexes Fulltext Access 10 Pages 2005
Yield of photo-adduct formation of LOV domains from Chlamydomonas reinhardtii by picosecond laser excitation Fulltext Access 10 Pages 2005
Theoretical and experimental resonance Raman study of the fluorene radical cation Fulltext Access 10 Pages 2005
Theoretical study of H3AXH3 and H3AYH2 (AÂ =Â B, Al, Ga; XÂ =Â N, P, As and YÂ =Â O, S, and Se), electrostatic and hyperconjugative interactions roles Fulltext Access 10 Pages 2005
DFT benchmark study for the oxidative addition of CH4 to Pd. Performance of various density functionals Fulltext Access 10 Pages 2005
A quasiclassical trajectory study for the N(4S)+O2(X3Σg-)âNO(X2Î )+O(3P) atmospheric reaction based on a new ground potential energy surface Fulltext Access 10 Pages 2005
A multiproperty analysis of the OHÂ +Â H2(D2,HD) potential energy surface Fulltext Access 10 Pages 2005
Direct ab initio molecular dynamics study of the two photodissociation channels of formic acid Fulltext Access 10 Pages 2005
Self-interaction error in density functional theory: a mean-field correction for molecules and large systems Fulltext Access 10 Pages 2005
Intra- and intermolecular hydrogen bonding in formohydroxamic acid complexes with water and ammonia: infrared matrix isolation and theoretical study Fulltext Access 10 Pages 2005
Multiple bonds to gold: a theoretical investigation of XAuC (XÂ =Â F, Cl, Br, I) molecules Fulltext Access 10 Pages 2005
Theoretical study of the interaction between cytosine and hydrogen peroxide Fulltext Access 10 Pages 2005
Electronic and optical properties of functionalized carbon chains with the localized Hartree-Fock and conventional Kohn-Sham methods Fulltext Access 11 Pages 2005
Free NH3 quantum rotations in Hofmann clathrates: structure factors and line widths studied by inelastic neutron scattering Fulltext Access 11 Pages 2005
Impurity and vacancy clustering at the Σ3(1 1 1)[1 â1 0] grain boundary in strontium titanate Fulltext Access 11 Pages 2005
Absorption spectrum and crystal-field analysis of U4+ ions in CsCdBr3 single crystals Fulltext Access 11 Pages 2005
Dimensionality in the alloy-de-alloy phase transition of Ag/Cu(1Â 1Â 0) Fulltext Access 11 Pages 2005
Finite size effects on supported Pd nanoparticles: Interaction of hydrogen with CO and C2H4 Fulltext Access 11 Pages 2005
Molecular studies on protein conformations at polymer/liquid interfaces using sum frequency generation vibrational spectroscopy Fulltext Access 11 Pages 2005
Comparison of the reduction of metal oxide surfaces: TiO2-anatase, TiO2-rutile and SnO2-rutile Fulltext Access 11 Pages 2005
First-principles investigation of the electronic properties of niobium and molybdenum mononitride surfaces Fulltext Access 11 Pages 2005
Atomic and electronic structure of the Si(0Â 0Â 1)2Â ÃÂ 1-Li chemisorption system at 1.0 monolayer coverage Fulltext Access 11 Pages 2005
Polarization modification of PZT thin films by means of electric fields and stress in scanning force microscopy Fulltext Access 11 Pages 2005
Rate laws for reductive stripping of NO adlayers at single-crystal platinum electrodes as deduced from transient experiments Fulltext Access 11 Pages 2005
NO restructuring of surface Ir and bond formation to preadsorbed O on Ir{1Â 0Â 0} at 95Â K Fulltext Access 11 Pages 2005
Structure, band offsets and photochemistry at epitaxial α-Cr2O3/α-Fe2O3 heterojunctions Fulltext Access 11 Pages 2005
Ellipsometric detection of transitional surface structures on decapped GaAs Fulltext Access 11 Pages 2005
Radical-enhanced atomic layer deposition of Y2O3 via a β-diketonate precursor and O radicals Fulltext Access 11 Pages 2005
Infrared reflection absorption study of carbon monoxide adsorption on Cu(1Â 0Â 0)-(2Â ÃÂ 2)p4g-Pd ordered alloy surface Fulltext Access 11 Pages 2005
The atomic surface structure of SrTiO3(0Â 0Â 1) in air studied with synchrotron X-rays Fulltext Access 11 Pages 2005
Evidence for emission and transfer of energy from excited edge sites of MgO smokes by photoluminescence experiments Fulltext Access 11 Pages 2005
Diatomics-in-molecules study of the photoabsorption spectra of Xen+ clusters Fulltext Access 11 Pages 2005
The modification of glassy carbon and gold electrodes with aryl diazonium salt: The impact of the electrode materials on the rate of heterogeneous electron transfer Fulltext Access 11 Pages 2005
State-to-state reaction rates in gases with vibration-electronic-dissociation coupling: the influence on a radiative shock heated CO flow Fulltext Access 11 Pages 2005
Inhomogeneous electrochemiluminescence. I: Integral encounter theory of kinetics and yield Fulltext Access 11 Pages 2005
On the single-root approach within the framework of coupled-cluster theory in Fock space Fulltext Access 11 Pages 2005
LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides Fulltext Access 11 Pages 2005
Primary charge separation between P* and BA: Electron-transfer pathways in native and mutant GM203L bacterial reaction centers Fulltext Access 11 Pages 2005
Adiabatic and non-adiabatic models for dissociative adsorption kinetics of diatomic molecules X2 on solid surface Fulltext Access 11 Pages 2005
Isotope effects on the hydrodynamic fluctuations of self-associating fluids. A comparison between the Brillouin scattering of 1-octanol and its hydrocarbon chain perdeuterated analogue Fulltext Access 11 Pages 2005
Contrasting electroabsorbance behavior of two borderline class II/class III mixed-valence systems Fulltext Access 11 Pages 2005
An hybrid organic-inorganic approach to erbium-functionalized nanodots for emission in the telecom window Fulltext Access 11 Pages 2005
A conceptual model for the structure of catalytically grown carbon nano-fibers Fulltext Access 11 Pages 2005
Adsorption of N2, Ar, acetone, chloroform and acetone–chloroform mixture on carbon black in the framework of molecular layer structure theory (MLST) Fulltext Access 11 Pages 2005
Water adsorption on carbon molecular sieve membranes: Experimental data and isotherm model Fulltext Access 11 Pages 2005
Microscopical study of carbon/carbon composites obtained by chemical vapor infiltration of 0°/0°/90°/90° carbon fiber preforms Fulltext Access 11 Pages 2005
Surface functionalization and characterization of graphitic carbon nanofibers (GCNFs) Fulltext Access 11 Pages 2005
Mechanical and structural characterization of electrospun PAN-derived carbon nanofibers Fulltext Access 11 Pages 2005
HCN2+ dication spectroscopy: theoretical and experimental investigations Fulltext Access 11 Pages 2005
Toward a variational treatment of the magnetic coupling between centers with elevated spin moments Fulltext Access 11 Pages 2005
Molecular structure and spectroscopic properties of 4-nitrocatechol at different pH: UV-visible, Raman, DFT and TD-DFT calculations Fulltext Access 11 Pages 2005
Hydrogen bond mediated magnetism in [CuII(en)2(H2O)][CuII(en)2Ni2Cu2I(CN)10]·2H2O Fulltext Access 11 Pages 2005
Quantum chemical and conventional TST calculations of rate constants for the OHÂ +Â alkane reaction Fulltext Access 11 Pages 2005
Femtosecond photoelectron spectroscopy of trans-stilbene above the reaction barrier Fulltext Access 11 Pages 2005
NIR surface enhanced Raman spectroscopy and bands assignment by DFT calculations of non-natural β-amino acids Fulltext Access 11 Pages 2005
A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3Eâ²) Fulltext Access 11 Pages 2005
An ab initio LAPW study of the α and β phases of bulk molybdenum trioxide, MoO3 Fulltext Access 11 Pages 2005
An equation of state for gaseous argon determined from the speed of sound Fulltext Access 11 Pages 2005
The FT-IR spectra of glycine and glycylglycine zwitterions isolated in alkali halide matrices Fulltext Access 11 Pages 2005
Ab initio direct dynamics studies on the reactions of chlorine atom with CH3 â nClnCHO (n = 1-3) Fulltext Access 11 Pages 2005