Molecular electronic properties and vibrational characteristics of PCCNâ¦HX/DX (X = F, Cl, Br) inter-molecular complexes Fulltext Access 6 Pages 2006
Î-Related quantum interference of 2Î [Case(a)] diatomic on rotational energy transfer in NO(X2Î ) collision with He, Ne and Ar system Fulltext Access 6 Pages 2006
C-Br bond fission dynamics in ultraviolet photodissociation of 1,2-dibromoethane Fulltext Access 6 Pages 2006
The consequences of anisotropic diffusion and noise: PEEM at the CO oxidation reaction on stepped Ir(1Â 1Â 1) surfaces Fulltext Access 6 Pages 2006
Stark effects in the gas phase: Dipole moment of 7-azaindole in its ground and electronically excited states Fulltext Access 6 Pages 2006
Wave packet dynamics with adaptive grids: The moving boundary truncation method Fulltext Access 6 Pages 2006
Luminescence properties of sol-gel derived spherical SiO2@Gd2(WO4)3:Eu3+ particles with core-shell structure Fulltext Access 6 Pages 2006
Ordered inclusion of endohedral fullerenes N@C60 and P@C60 in a crystalline matrix Fulltext Access 6 Pages 2006
27Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of β-Ba3AlF9 Fulltext Access 6 Pages 2006
Two photoisomerization mechanisms of 4-amino-3-penten-2-one: Hydrogen-atom migration and internal rotation Fulltext Access 6 Pages 2006
Rate constants of the gas-phase reactions of CH3OOH with O3 and NOx at 293Â K Fulltext Access 6 Pages 2006
Structure and energetics of LiF chains as a model for low dimensional alkali halide nanocrystals Fulltext Access 6 Pages 2006
A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems Fulltext Access 6 Pages 2006
H-bond patterns and structure distributions of water octamer (H2O)8 at finite temperatures Fulltext Access 6 Pages 2006
Signature of shape transition and shape coexistence in mesoscopic systems Fulltext Access 6 Pages 2006
A study of dielectrophoretically aligned gallium nitride nanowires in metal electrodes and their electrical properties Fulltext Access 6 Pages 2006
Theory of nonlinear ac susceptibilities of dynamic electrorheological fluids under a dc electric field Fulltext Access 6 Pages 2006
Effect of hydroxylic compounds on the photophysical properties of ellipticine and its 6-methyl derivative: The origin of dual fluorescence Fulltext Access 6 Pages 2006
Atmospheric chemistry of C4F9O(CH2)3OC4F9 and CF3CFHCF2O(CH2)3OCF3CFHCF2: Lifetimes, degradation products, and environmental impact Fulltext Access 6 Pages 2006
Ab initio studies of hydrogen-bonded complexes: The H2O dimer, trimer and H2OCO Fulltext Access 6 Pages 2006
On blue shifts of C-H stretching modes of dimethyl ether in hydrogen- and halogen-bonded complexes Fulltext Access 6 Pages 2006
Segmental dynamic heterogeneity of short-chain grafted-poly(dimethylsiloxane) by 1H spin-diffusion NMR Fulltext Access 6 Pages 2006
Theoretical analysis of geometry-correlated conductivity of molecular wire Fulltext Access 6 Pages 2006
Simulation of sound vibrations effect on radical pair recombination probability Fulltext Access 6 Pages 2006
On the phosphorescence of 7-azaindole C2h dimer: The case of 3-bromo-7-azaindole Fulltext Access 6 Pages 2006
Identification of isomeric C5H3 and C5H5 free radicals in flame with tunable synchrotron photoionization Fulltext Access 6 Pages 2006
2H double-quantum MAS NMR spectroscopy as a probe of dynamics on the microsecond timescale in solids Fulltext Access 6 Pages 2006
Surface modification of TiO2 nanoparticles through plasma polymerization of acrylic acid Fulltext Access 6 Pages 2006
A computational study on the reaction of N(2D) atoms with CH2Cl radicals Fulltext Access 6 Pages 2006
Furan and thiophene in liquid phase: An X-ray and molecular dynamics study Fulltext Access 6 Pages 2006
Thermodynamic distribution functions associated to the isothermal phase transition in Langmuir monolayers Fulltext Access 6 Pages 2006
Synthesis, X-ray structure analysis and computational studies of novel bis(thiocarbamoyl) disulfides with non-covalent Sâ¯N and Sâ¯S interactions Fulltext Access 6 Pages 2006
AlGaInN metal-organic-chemical-vapor-deposition gas-phase chemistry in hydrogen and nitrogen diluents: First-principles calculations Fulltext Access 6 Pages 2006
Electronic structure and molecular properties of the octacyanorhenate [Re(CN)8]3â and [Re(CN)8]2â complexes Fulltext Access 6 Pages 2006
Behavior of catalytic nanoparticles during chemical vapor deposition for carbon nanotube growth Fulltext Access 6 Pages 2006
Photoluminescence of two silver(I)-saccharinate complexes with pyrazine and pyridazine: Experiment and DFT calculations Fulltext Access 6 Pages 2006
Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution Fulltext Access 6 Pages 2006
A conformational study of gaseous benzenepropanenitrile by resonant 2-photon ionisation spectroscopy Fulltext Access 6 Pages 2006
Formation of HO2 and OH in photolytically initiated oxidation of dimethyl ether Fulltext Access 6 Pages 2006
Ab initio properties and potential energy surface of the ground electronic state of BeHe2+ Fulltext Access 6 Pages 2006
Free vibrational relaxation of H adsorbed on a Si(1Â 0Â 0) surface investigated with the multi-configurational time-dependent Hartree method Fulltext Access 6 Pages 2006
CO2 adsorption in alkali cation exchanged Y faujasites: A quantum chemical study compared to experiments Fulltext Access 6 Pages 2006
First-principles calculations on the structural evolution of solid fullerene-like CPx Fulltext Access 6 Pages 2006
Preparation of carbon nanotubes over cobalt-containing catalysts via catalytic decomposition of methane Fulltext Access 6 Pages 2006
Testing LiAr interaction through the relaxation dynamics of lithium doped argon matrices: Intermediate energy barrier of the C2Σ+ state Fulltext Access 6 Pages 2006
Substituent effect on the structures and luminescence of binuclear Au(I) complexes: An ab initio study Fulltext Access 6 Pages 2006
Octupolar metal nanoparticles as optically driven, coherently controlled nanorotors Fulltext Access 6 Pages 2006
Fast transient absorption spectroscopy of the early events in photoexcited chiral benzophenone-naphthalene dyads Fulltext Access 6 Pages 2006
Modeling of the 'hydration shell' of uracil and thymine in small water clusters by DFT and MP2 methods Fulltext Access 6 Pages 2006
AFM characterization of gramicidin-A in tethered lipid membrane on silicon surface Fulltext Access 6 Pages 2006
Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification Fulltext Access 6 Pages 2006
Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches Fulltext Access 6 Pages 2006
Picosecond excitation energy relaxation processes in a ladder-type Ï-conjugated polymer Fulltext Access 6 Pages 2006
Ultrasonic attenuation spectrometry study of α-cyclodextrin + KI complexation in water Fulltext Access 6 Pages 2006
Coherent nuclear dynamics in ultrafast electron transfer in a porphyrin-ferrocene dyad Fulltext Access 6 Pages 2006
Single nucleotide polymorphism analysis using different colored dye dimer probes Fulltext Access 6 Pages 2006
Effect of the microstructure on concentration quenching in heavily doped Tb2O3-ZrO2 nanoparticles embedded in silica Fulltext Access 6 Pages 2006
OODR-LIF direct measurement of N2(C 3Πu, v = 0-4) electronic quenching and vibrational relaxation rate coefficients by N2 collision Fulltext Access 6 Pages 2006
A definitive analysis of the Rydberg and valence anti-bonding character of states in the O K-edge of H2O Fulltext Access 6 Pages 2006
Ultrafast transient absorption spectroscopy of the photo-induced Z-E isomerization of a photochromic furylfulgide Fulltext Access 6 Pages 2006
Time-dependent wave packet calculations for the photodissociation of molecular chlorine Fulltext Access 6 Pages 2006
Collision-induced hyperpolarizability and hyper-Rayleigh spectra in the He-Ar heterodiatom Fulltext Access 6 Pages 2006
Vibrational state-selectivity of product HI in photoassociation reaction I + H â HI Fulltext Access 6 Pages 2006
Franck-Condon analysis of the photoelectron spectra of S2Oâ: Including Duschinsky effects Fulltext Access 6 Pages 2006
Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy Fulltext Access 6 Pages 2006
Surface-enhanced infrared absorption spectroscopy using chemically deposited Pd thin film electrodes Fulltext Access 6 Pages 2006
Ab initio configuration interaction study of the low-lying electronic states of InF Fulltext Access 6 Pages 2006
Peierls instability and electron-phonon coupling in a one-dimensional sodium wire Fulltext Access 6 Pages 2006
Spontaneous switching of permanent dipoles in single conjugated polymer molecules Fulltext Access 6 Pages 2006
First-principles study of pentaerythritol tetranitrate single crystals under high pressure: Vibrational properties Fulltext Access 6 Pages 2006
High-field magnetization of V15 cluster at ultra-low temperatures: Importance of antisymmetric exchange and its precise estimation Fulltext Access 6 Pages 2006
Ab initio and variational transition state approach to atmospheric photooxidation: Mechanism and kinetics for the reaction of HN3 with OH radicals Fulltext Access 6 Pages 2006
Separation of components of a 1H NMR composite signal by nutation experiments under low amplitude radio-frequency fields. Application to the water signal in clays Fulltext Access 6 Pages 2006
Attosecond electron dynamics with linear combination of floating gaussian type basis function Fulltext Access 6 Pages 2006
The three-body fragment molecular orbital method for accurate calculations of large systems Fulltext Access 6 Pages 2006
Solvent induced control of energy transfer within Zn(II)-porphyrin dendrimers Fulltext Access 6 Pages 2006