Computational analysis of the conformations of a doubly linked porphyrin-fullerene dyad Fulltext Access 6 Pages 2006
The role of magnetic fields on the membrane-based separation of aqueous electrolyte solutions Fulltext Access 6 Pages 2006
Local structural effects on low-frequency vibrational spectrum of liquid water: The instantaneous-normal-mode analysis Fulltext Access 6 Pages 2006
Theoretical study and rate constants calculation for the ClCH2OHÂ +Â Cl reaction Fulltext Access 6 Pages 2006
Explore water's protective and assistant role for uracil: A changing role of water at different temperature Fulltext Access 6 Pages 2006
Optical limiting with soluble two-photon absorbing quadrupoles: Structure-property relationships Fulltext Access 6 Pages 2006
Natural atomic orbital based energy density analysis: Implementation and applications Fulltext Access 6 Pages 2006
Broadband homonuclear double-quantum NMR/filtering via zero-quantum dipolar recoupling in rotating solids Fulltext Access 6 Pages 2006
ONIOM-BSSE scheme for Hâ¯Ï system and applications on HIV-1 reverse transcriptase Fulltext Access 6 Pages 2006
Absolute rate determinations and temperature dependences of the gas-phase reactions of O(3P) with halogenated propenes Fulltext Access 6 Pages 2006
Theoretical study of water-induced oxidation reaction on a bare Si surface: H2OÂ +Â Si(1Â 0Â 0)-(2Â ÃÂ 1) Fulltext Access 6 Pages 2006
Photoluminescence of CdSe/ZnS core/shell quantum dots enhanced by energy transfer from a phosphorescent donor Fulltext Access 6 Pages 2006
Considerable fluorescence enhancement upon supramolecular complex formation between berberine and p-sulfonated calixarenes Fulltext Access 6 Pages 2006
Computational study on the microsolvation effect of dihydrogen-bonded LiHâ¦HF system Fulltext Access 6 Pages 2006
Weak hydrogen bonds in complexes pairing monohalomethanes with neutral formic acid Fulltext Access 6 Pages 2006
Time-dependent quantum study of the kinetics of the O(3P) + CN(X2+) â CO(X1+) + N(2D) reaction Fulltext Access 6 Pages 2006
Effects of restricted rotations and solvents on the calculated 2,2â²-diphenyl-1-picrylhydrazyl g tensors Fulltext Access 6 Pages 2006
Photodissociation of 2,2-diphenylhexamethyltrisilane in a supersonic molecular beam Fulltext Access 6 Pages 2006
Dipole and quadrupole (hyper)polarizability for the asymmetric stretching of carbon dioxide: Improved agreement between theory and experiment Fulltext Access 6 Pages 2006
Time-resolved EPR and laser photolysis investigations of photoinduced Ï-bond dissociation in an aromatic carbonyl compound having triplet Ï,Ï* character Fulltext Access 6 Pages 2006
Energy dispersive X-ray diffraction and molecular dynamics meet: The structure of liquid pyrrole Fulltext Access 6 Pages 2006
An essential role of CO2 and H2O during single-walled CNT synthesis from carbon monoxide Fulltext Access 6 Pages 2006
Related matrices of DNA primary sequences based on triplets of nucleic acid bases Fulltext Access 6 Pages 2006
Photoionization of NO molecule in two-color femtosecond pulse laser fields Fulltext Access 6 Pages 2006
Reduced-dimensionality and direct trajectory calculations for the C(3PJ)Â +Â NH2(2B1) reaction Fulltext Access 6 Pages 2006
Some aspects of metal-support strong interactions in Rh/Al2O3 catalyst under oxidising and reducing conditions Fulltext Access 6 Pages 2006
Modified van der Waals atomic radii for hydrogen bonding based on electron density topology Fulltext Access 6 Pages 2006
Atomic arrangement of Al-induced clusters on Si(0Â 0Â 1) surface at high temperature Fulltext Access 6 Pages 2006
Layer-selective epitaxial self-assembly of porphyrins on ultrathin insulators Fulltext Access 6 Pages 2006
Revisiting the variational nature of the quantum theory of atoms in molecules Fulltext Access 6 Pages 2006
Controlling the Ru-catalyzed Belousov-Zhabotinsky reaction by addition of hydroquinone Fulltext Access 6 Pages 2006
Observing the complete solvation response of DCS in imidazolium ionic liquids, from the femtosecond to nanosecond regimes Fulltext Access 6 Pages 2006
Adsorption of Cu4, Ag4 and Au4 particles on the regular MgO(0Â 0Â 1) surface: A density functional study using embedded cluster models Fulltext Access 6 Pages 2006
A study of the non-electrostatic interaction micelle/charged ligand: A comparison of the results obtained by two different methods Fulltext Access 6 Pages 2006
Growth and fluorescence properties of perylene nanocrystals produced by ultra-rapid evaporation Fulltext Access 6 Pages 2006
Iterative time independent calculation of the cumulative reaction probability within a basis adapted preconditioner Fulltext Access 6 Pages 2006
Intermolecular structure and dynamics in an ionic liquid: A Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride Fulltext Access 6 Pages 2006
Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study Fulltext Access 6 Pages 2006
On the OH-initiated degradation of methacrylates in the troposphere: Gas-phase kinetics and formation of pyruvates Fulltext Access 6 Pages 2006
An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2 Fulltext Access 6 Pages 2006
Stability of atomic systems containing two positrons, Ps2H+, Ps2F+, and Ps2Cl+: A multireference configuration interaction approach Fulltext Access 6 Pages 2006
Nonlinear optical properties of highly conjugated push-pull porphyrin aggregates: Role of intermolecular interaction Fulltext Access 6 Pages 2006
Failure of time-dependent density functional methods for excitations in spatially separated systems Fulltext Access 6 Pages 2006
Low-energy electron attachment to SF6 molecules: Vibrational structure in the cross-section for SF5- formation up to 1Â eV Fulltext Access 6 Pages 2006
Dynamics of intramolecular vibrational redistribution in propargylchloride molecule studied by time-resolved Raman spectroscopy Fulltext Access 6 Pages 2006
The enthalpy of formation of the pentane-2,4-dionate radical: A complete basis set approach Fulltext Access 6 Pages 2006
Formation of nanostructures of hexaphenylsilole with enhanced color-tunable emissions Fulltext Access 6 Pages 2006
The conformational flexibility in N-phenylformamide: An ab initio approach supported by microwave spectroscopy Fulltext Access 6 Pages 2006
Theoretical study on HNC(1Σ) production from the C2(X1Σg+)+NH(X3Σ-) reaction Fulltext Access 6 Pages 2006
Near infrared photodissociation spectra of the aniline+-argon ionic complexes Fulltext Access 6 Pages 2006
Photochemistry of AgCl-water clusters: Comparison with Clâ-water clusters Fulltext Access 6 Pages 2006
Criteria for quantum coherent transfer of excitations between chromophores in a polar solvent Fulltext Access 6 Pages 2006
Dynamics of a complex diffusion-precipitation-re-dissolution Liesegang pattern Fulltext Access 6 Pages 2006
Computational study of keto-enol equilibria of tropolone in gas and aqueous solution phase Fulltext Access 6 Pages 2006
Influence of adsorption orientation of methyl orange on silver colloids by Raman and fluorescence spectroscopy: pH effect Fulltext Access 6 Pages 2006
Synthesis and characterization of silver nanoparticles in AOT microemulsion system Fulltext Access 6 Pages 2006
First-principles study of field emission properties of gas adsorption on the carbon nanotubes Fulltext Access 6 Pages 2006
DFT study and IR spectra of hexaphenoxycyclotriphosphazene G0câ² generation phosphorus dendrimer Fulltext Access 6 Pages 2006
A molecular dynamics study of the carbon-catalyst interaction energy for multi-scale modelling of single wall carbon nanotube growth Fulltext Access 6 Pages 2006
Rotational distributions of HBr in the photodissociation of vinyl bromide at 193Â nm: An investigation by direct quasiclassical trajectory calculations Fulltext Access 6 Pages 2006
Quantum dynamics around a non planar conical intersection in vinoxy radical relaxation Fulltext Access 6 Pages 2006
Theoretical studies on two-photon absorption properties of newly synthesized triaryl boron-based A-Ï-A and triaryl nitrogen-based D-Ï-D quadrupolar compounds Fulltext Access 6 Pages 2006
Three new defined proton affinities for polybasic molecules in the gas-phase: Proton microaffinity, proton macroaffinity and proton overallaffinity Fulltext Access 6 Pages 2006
A DFT based ligand field study of the EPR spectra of Co(II) and Cu(II) porphyrins Fulltext Access 6 Pages 2006
Solid-state proton transfer studies on phototautomerization of 1-phenyl-3-methyl-4-furoyl-5-pyrazolone 4-methyl thiosemicarbazone Fulltext Access 6 Pages 2006
Tracking three-dimensional magnetization trajectories by the radiation damping feedback field for differential spin control Fulltext Access 6 Pages 2006
DFT study on the water-assisted mechanism for the reaction between VO+ and NH3 to yield VNH+ and H2O Fulltext Access 6 Pages 2006
Resonant optical excitation of the I2 ion-pair states through the RgI2 complexes in the valence states correlating to the 2P1/2Â +Â 2P1/2 limit Fulltext Access 6 Pages 2006
Efficient blue organic light-emitting devices based on novel anthracence derivatives with pronounced thermal stability and excellent film-forming property Fulltext Access 6 Pages 2006
Double-quantum-filtered intermolecular single-quantum coherences in nuclear magnetic resonance spectroscopy and imaging Fulltext Access 6 Pages 2006
Dependence of ion-water distances on covalent radii, ionic radii in water and distances of oxygen and hydrogen of water from ion/water boundaries Fulltext Access 6 Pages 2006
Ultrashort memory of the quasicrystalline order in water by optical Kerr effect spectroscopy Fulltext Access 6 Pages 2006
Development and physico-chemical characterization of cyclodextrin-DNA complexes loaded liposomes Fulltext Access 6 Pages 2006
Selectivity of water-soluble proteins in single-walled carbon nanotube dispersions Fulltext Access 6 Pages 2006
The electronic spectrum of the micro-solvated alanine zwitterion calculated using the combined coupled cluster/molecular mechanics method Fulltext Access 6 Pages 2006