Experimental and QM/MM investigation of the hydrated silica surface reactivity Fulltext Access 6 Pages 2005
Intermolecular vibration-vibration energy transfer in solution: Hydrogen fluoride in water Fulltext Access 6 Pages 2005
Adsorption thermodynamics of acrolein on Pt (1Â 1Â 1) in realistic temperature and pressure from first-principle calculations Fulltext Access 6 Pages 2005
Control of two-dimensional aggregates of a long-chain merocyanine by change of molecular environments in monolayer assemblies Fulltext Access 6 Pages 2005
Maximizing second hyperpolarizability of single carrier 2D quantum dots: Interplay of strengths of confining potential, magnetic field and anharmonicity Fulltext Access 6 Pages 2005
Lennard-Jones approach to optical zero-phonon spectra of impurities in glasses Fulltext Access 6 Pages 2005
Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene Fulltext Access 6 Pages 2005
How accurate is time-independent perturbation theory for calculating frequency shifts of diatomic molecules in rare gas fluids? Fulltext Access 6 Pages 2005
Temperature-dependent water structure: Ab initio and empirical model predictions Fulltext Access 6 Pages 2005
Anisotropic saturable absorption of single-wall carbon nanotubes aligned in polyvinyl alcohol Fulltext Access 6 Pages 2005
Manipulating headgroups in Langmuir-Blodgett films through subphase pH variation Fulltext Access 6 Pages 2005
Air-liquid interface of ionic liquid + H2O binary system studied by surface tension measurement and sum-frequency generation spectroscopy Fulltext Access 6 Pages 2005
The importance of tunneling effect to the decomposition of 2,2-dimethoxypropane and 2,2-diethoxypropane Fulltext Access 6 Pages 2005
Theoretical study of the dehydrogenation reaction of ethane catalyzed by zeolites containing non-framework gallium species: The 3-step mechanism Ã the 1-step concerted mechanism Fulltext Access 6 Pages 2005
Ab initio study of the water adsorption on hydroxylated graphite surfaces Fulltext Access 6 Pages 2005
Free energy and entropy calculations in the conformational equilibrium of 1,2-dichloroethane in water Fulltext Access 6 Pages 2005
Evidence for blueshift by weak exciton confinement and tuning of bandgap in superparamagnetic nanocomposites Fulltext Access 6 Pages 2005
Influence of extra-framework cations on the diffusion of alkanes in silicalite: Comparison between quasi-elastic neutron scattering and molecular simulations Fulltext Access 6 Pages 2005
Preferential formation of mixed dimers in aluminium containing porphyrin-phthalocyanine systems: A photophysical study Fulltext Access 6 Pages 2005
Time-resolved kinetic studies on quenching of HCCl(AË1Aâ³(040)) by alkane and alcohol molecules Fulltext Access 6 Pages 2005
Entrance channel complexes of cationic aromatic SN2 reactions: IR spectra of fluorobenzene+-(H2O)n clusters Fulltext Access 6 Pages 2005
Theoretical models for the description of the IR frequency shifts of carbon monoxide interacting with silanol groups Fulltext Access 6 Pages 2005
Simulating the Deutsch-Jozsa algorithm using vibrational states of I2 excited by optimally designed gate pulses Fulltext Access 6 Pages 2005
Magnetic field effect on exciplex luminescence: A study of multiple exciplex formation dynamics in biomimicking environment Fulltext Access 6 Pages 2005
Effect of electrolyte on ground and excited state properties of a ketocyanine dye in non-aqueous solvents Fulltext Access 6 Pages 2005
Effect of nitrogen in carbon electrode on the supercapacitor performance Fulltext Access 6 Pages 2005
Temperature programmed desorption and infrared spectroscopic studies of thin water films on MgO(1Â 0Â 0) Fulltext Access 6 Pages 2005
Gold nanostructured films deposited on polystyrene colloidal crystal templates for surface-enhanced Raman spectroscopy Fulltext Access 6 Pages 2005
Alternative formulation of many-body perturbation theory for electron-proton correlation Fulltext Access 6 Pages 2005
Quantitative local equivalence ratio determination in laminar premixed methane-air flames by laser induced breakdown spectroscopy (LIBS) Fulltext Access 6 Pages 2005
Analytic solution to N vs. M photon phase control in an open two-level system Fulltext Access 6 Pages 2005
Mechanico-chemical interaction of single-walled carbon nanotubes with different host matrices evidenced by SERS spectroscopy Fulltext Access 6 Pages 2005
First principles study of Li and Li+ adsorbed on carbon nanotube: Variation of tubule diameter and length Fulltext Access 6 Pages 2005
Controlled synthesis, structure and magnetic properties of Fe1 â xNix alloy nanoparticles attached on carbon nanotubes Fulltext Access 6 Pages 2005
Local quantum size effect as seen by room-temperature 195Pt NMR in octanethiol-protected Pt nanoparticles Fulltext Access 6 Pages 2005
Synthesis and characterization of large scale potassium titanate nanowires with good Li-intercalation performance Fulltext Access 6 Pages 2005
Electronic properties of Ag- and CrO3-filled single-wall carbon nanotubes Fulltext Access 6 Pages 2005
Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile Fulltext Access 6 Pages 2005
Dye-sensitized solar cells using a chlorophyll a derivative as the sensitizer and carotenoids having different conjugation lengths as redox spacers Fulltext Access 6 Pages 2005
Sum rules for invariance of the fourth-rank hypermagnetisability in a gauge translation Fulltext Access 6 Pages 2005
Adiabatic vibrational excitons: Amide I states in α-helices as an example Fulltext Access 6 Pages 2005
Synthesis of Au@Pd core-shell nanoparticles with controllable size and their application in surface-enhanced Raman spectroscopy Fulltext Access 6 Pages 2005
Structural and electronic properties of liquid InSb alloy: An ab initio molecular-dynamics simulation Fulltext Access 6 Pages 2005
Theoretical study of the mechanism of hydroxyl radical release from tirapazamine's undergoing enzymatic catalysis Fulltext Access 6 Pages 2005
Determination of the two methyl group orientations at vapor/acetone interface with polarization null angle method in SFG vibrational spectroscopy Fulltext Access 6 Pages 2005
Aligned growth of isolated single-walled carbon nanotubes programmed by atomic arrangement of substrate surface Fulltext Access 6 Pages 2005
Large effect of dopant level on second hyperpolarizability of alkali-doped polyacetylene chains Fulltext Access 6 Pages 2005
On the application of canonical perturbation theory up to the dissociation threshold Fulltext Access 6 Pages 2005
A single step process for the simultaneous purification and opening of multiwalled carbon nanotubes Fulltext Access 6 Pages 2005
Ultrafast unequilibrated charge transfer: A new channel in the quenching of fluorescent biological probes Fulltext Access 6 Pages 2005
A quantitative comparison between reflection absorption infrared and sum-frequency generation spectroscopy Fulltext Access 6 Pages 2005
Meta-positioning effect in sterically hindered N-phenyl-pyrroles: A photophysical study Fulltext Access 6 Pages 2005
Minimization of the potential energy surface of Lennard-Jones clusters by quantum optimization Fulltext Access 6 Pages 2005
Observation of a new high-energy, shallow-bound Rydberg state in I2 by optical triple resonance Fulltext Access 6 Pages 2005
Phase control effects induced by a detuning of third laser harmonic from triple fundamental frequency Fulltext Access 6 Pages 2005
The enthalpy of the O-H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations Fulltext Access 6 Pages 2005
Electronic structure calculations of radical reactions for poly(methyl methacrylate) degradation Fulltext Access 6 Pages 2005
Configuration interaction singles method with multilayer fragment molecular orbital scheme Fulltext Access 6 Pages 2005
Polarization measurements in tip-enhanced Raman spectroscopy applied to single-walled carbon nanotubes Fulltext Access 6 Pages 2005
Neural network correction for heats of formation with a larger experimental training set and new descriptors Fulltext Access 6 Pages 2005
Critical analysis of the spin-rotation constants of CF2 and CCl2: A theoretical investigation Fulltext Access 6 Pages 2005
Real-time observation of liquid Indium unusual behavior inside silica nanotubes Fulltext Access 6 Pages 2005
A study on aromatic C-Hâ¯X (X = N, O) hydrogen bonds in 1,2,4,5-tetrafluorobenzene clusters using infrared spectroscopy and ab initio calculations Fulltext Access 6 Pages 2005
Theoretical study of the OH addition to the endocyclic and exocyclic double bonds of the d-limonene Fulltext Access 6 Pages 2005
Generating van der Waals coefficients to arbitrary orders of the atom-atom interaction Fulltext Access 6 Pages 2005
Phase and orientational ordering of A-B-A tri-block co-polymers guest in a quenched host of low molecular weight rod molecules Fulltext Access 6 Pages 2005
Charge transfer state induced from locally excited state by polar solvent Fulltext Access 6 Pages 2005
Electronic properties of a Ï-stacked pyrene derivative at a liquid-solid interface studied with scanning tunneling spectroscopy Fulltext Access 6 Pages 2005
Substituent effects on the trans/cis isomerization and stability of diazenes Fulltext Access 6 Pages 2005
Optimal control of femtosecond multiphoton double ionization of atomic calcium Fulltext Access 6 Pages 2005
Polymer light emitting devices with Langmuir-Blodgett (LB) films: Enhanced performance due to an electron-injecting layer of ionomers Fulltext Access 6 Pages 2005
Ab initio kinetic study on the low-energy paths of the HOÂ +Â C2H4 reaction Fulltext Access 6 Pages 2005
Lamb-dip millimeter-wave spectroscopy of HCP: Experimental and theoretical determination of 31P nuclear spin-rotation coupling constant and magnetic shielding Fulltext Access 6 Pages 2005
Experimental and computational study of isotopic effects within the Zundel ion Fulltext Access 6 Pages 2005