Ion pairing in aqueous calcium chloride solution: Molecular dynamics simulation and diffraction studies Fulltext Access 12 Pages 2006
The electronic structures and aromaticities for zinc sandwich, half-sandwich and zinc-zinc (Zn22+) sandwich complexes within density functional theory Fulltext Access 12 Pages 2006
Charge density treatment of the molecule-charge interaction and its relation to the electrical component of hydrogen bonding: Accuracy and distance dependence Fulltext Access 12 Pages 2006
A semi-empirical potential model for calculating interactions between large aromatic molecules and graphite surfaces Fulltext Access 12 Pages 2006
Ab inito study and NBO analysis of the enantiomerization energy profile of tetra-peri-substituted overcrowded naphthalenes Fulltext Access 12 Pages 2006
A theoretical study on the regioselectivity of Diels-Alder reactions using electrophilicity index Fulltext Access 12 Pages 2006
Structures and properties of the isomers of hexanitrosobenzene: A DFT study Fulltext Access 12 Pages 2006
What is the best theoretical method to study molybdenum dithiolene complexes? Fulltext Access 12 Pages 2006
Spectroscopic and thermodynamic studies of liquid n-butanol + n-hexane and + cyclohexane mixtures based on quantum mechanical ab initio calculations of n-butanol clusters Fulltext Access 12 Pages 2006
Preferential solvation in mixed solvents. 14. Mixtures of 1,4-dioxane with organic solvents: Kirkwood-Buff integrals and volume-corrected preferential solvation parameters Fulltext Access 12 Pages 2006
Thermodynamics of mixtures containing alkoxyethanols: Part XIX. Systems with linear monoethers or 1-alkanols Fulltext Access 12 Pages 2006
Structure-activity analysis on ecdysteroids: A structural and quantum chemical approach based on two biological systems Fulltext Access 12 Pages 2006
Upconversion spectroscopy and properties of NaYF4 doped with Er3+, Tm3+ and/or Yb3+ Fulltext Access 12 Pages 2006
A single-molecule study of polycrystalline microstructure by fluorescence polarization spectroscopy Fulltext Access 12 Pages 2006
Luminescence study of the 4f25d configuration of Nd3+ in LiYF4, LiLuF4 and BaY2F8 crystals Fulltext Access 12 Pages 2006
Influence of solvent polarity and temperature on dual fluorescence of 10,10â²-dibromo, 9,9â²-bianthryl Fulltext Access 12 Pages 2006
Structures and stability of ionic liquid model with imidazole and hydrogen fluorides chains: Density functional theory study Fulltext Access 12 Pages 2006
Understanding the polarization signal of spherical particles for microwave limb radiances Fulltext Access 12 Pages 2006
An analytical solution for the SN radiative transfer equation with polarization in a slab by the LTSN method Fulltext Access 12 Pages 2006
Collision-induced first overtone band of H2 in binary mixtures H2-N2 and H2-CO Fulltext Access 12 Pages 2006
Spectroscopic modeling of radiation from Cu and Mo X-pinches produced on the UNR 1 MA Zebra generator Fulltext Access 12 Pages 2006
Absorption experiments on X-ray-heated magnesium and germanium constrained samples Fulltext Access 12 Pages 2006
Experimental evidence of Langmuir-wave-caused features in spectral lines of laser-produced plasmas Fulltext Access 12 Pages 2006
The effect of line-broadening on the overall width of transition arrays in dense plasmas Fulltext Access 12 Pages 2006
Recent developments in the line-by-line modeling of outgoing longwave radiation Fulltext Access 12 Pages 2006
Effect of detailed cell structure on light scattering distribution: FDTD study of a B-cell with 3D structure constructed from confocal images Fulltext Access 12 Pages 2006
Meshless approach for coupled radiative and conductive heat transfer in one-dimensional graded index medium Fulltext Access 12 Pages 2006
Direct simulation Monte Carlo ray tracing model of light scattering by a class of real particles and comparison with PROGRA2 experimental results Fulltext Access 12 Pages 2006
A 3D implementation of ray tracing combined with diffraction on facets: Verification and a potential application Fulltext Access 12 Pages 2006
Scattering phase functions of horizontally oriented hexagonal ice crystals Fulltext Access 12 Pages 2006
DFT-molecular modeling analysis of C-Hâ¯N and C-Hâ¯S hydrogen bond type interactions in selected platinum-purine/pyrimidine complexes Fulltext Access 12 Pages 2006
Symmetry-lowering distortion of near-infrared polymethine dyes-a study by first-principles methods Fulltext Access 12 Pages 2006
Ionization potential and electron affinity of VCn (n=1-8) open-chain clusters: A theoretical study Fulltext Access 12 Pages 2006
Protonated serotonin conformational landscape in vacuo and in aqueous solution (IEF-PCM): Role of correlation effects and monohydration Fulltext Access 12 Pages 2006
Applicability of improved Rayleigh-Sommerfeld method 1 in analyzing the focusing characteristics of cylindrical microlenses Fulltext Access 12 Pages 2006
Deuteron spin-lattice relaxation in partially deuterated ammonium hexachlorotellurate Fulltext Access 12 Pages 2006
Infrared spectroscopic identification of digermene, Ge2H4(X1Ag), and of the digermenyl radical, Ge2H3(X2Aâ³), together with their deuterated counterparts in low temperature germane matrices Fulltext Access 12 Pages 2006
Simulation of coherent control of hydroxyl formed due to HCl adsorption on MgO(0Â 0Â 1) Fulltext Access 12 Pages 2006
Adsorption of 2-amino-6-methylbenzothiazole on colloidal silver particles: Quantum chemical calculations and surface enhanced Raman scattering study Fulltext Access 12 Pages 2006
Absorption and emission spectroscopic characterization of platinum-octaethyl-porphyrin (PtOEP) Fulltext Access 12 Pages 2006
Quasi-molecular radiative transitions produced by thermal and low-temperature collisions: Ar(3p61S0-3p54s3P2)-He Fulltext Access 12 Pages 2006
Polarisation effects investigations in quasi-optical metal grid filters Fulltext Access 12 Pages 2006
On scaling properties of fractional Fourier transform and its relation with other transforms Fulltext Access 12 Pages 2006
Solvation of calcium ion in methanol: Comparison of diffraction studies and molecular dynamics simulation Fulltext Access 12 Pages 2006
Accuracy of spectrum estimate in fluorescence spectral microscopy with spectral filters Fulltext Access 12 Pages 2006
Quantum phase properties of the field in a micromaser: Effect of cooperative atomic interactions, cavity losses and pump fluctuations Fulltext Access 12 Pages 2006
Development of a mirror backed volume phase grating with potential for large aperture and high damage threshold Fulltext Access 12 Pages 2006
Linear algorithms for phase retrieval in the Fresnel region. 2. Partially coherent illumination Fulltext Access 12 Pages 2006
Group-theoretic approach to enhancing the Fourier modal method for crossed gratings with equilateral triangular symmetry Fulltext Access 12 Pages 2006
Parametric oscillation with the cavity mode driven by coherent light and coupled to a squeezed vacuum reservoir Fulltext Access 12 Pages 2006
A novel configuration of LCD projectors for efficient orthogonal polarization of two projected views Fulltext Access 12 Pages 2006
Assignment of spectroscopic properties in praseodymium-doped and praseodymium/ytterbium-co-doped ternary K2LaX5 (X = Cl, Br, I) Halides Fulltext Access 12 Pages 2006
Does really Born-Oppenheimer approximation break down in charge transfer processes? An exactly solvable model Fulltext Access 12 Pages 2006
Atomic hydrogen transmission through five-membered carbon ring by the mechanism of non-adiabatic tunneling Fulltext Access 12 Pages 2006
A study of vibronic coupling in excited neutral and ionic states of carbon dioxide Fulltext Access 12 Pages 2006
The Ï-type hydrogen bond with triple C-C bond acting as a proton-acceptor. A gradient-corrected hybrid HF-DFT and MP2 study of the phenol-acetylene dimer in the neutral S0 ground state Fulltext Access 12 Pages 2006
13C chemical shift tensors of hydrogen bonded amino acids: Relations between experimental and calculated results Fulltext Access 12 Pages 2006
Femtosecond study of light-induced fluorescence increase of the dark chromoprotein asFP595 Fulltext Access 12 Pages 2006
Polarization and polarizability in extended one-dimensional organic materials Fulltext Access 12 Pages 2006
A structural model for cyanine dyes templated into the minor groove of DNA Fulltext Access 12 Pages 2006
Quantum two-state dynamics driven by stationary non-Markovian discrete noise: Exact results Fulltext Access 12 Pages 2006
Theoretical modeling of laser light generation and color image formation: FA1:Tl+ and FA2:Ga+ color centers at the low coordination (1Â 0Â 0) and (1Â 1Â 0) surfaces of AgCl and AgBr Fulltext Access 12 Pages 2006
Mulliken-Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self-exchange of tetracyanoethylene anion-radical Fulltext Access 12 Pages 2006
Activationless nonradiative decay in rhodamines: Role of NH and lower frequency vibrations in solvent kinetic isotope effects Fulltext Access 12 Pages 2006
VUV photophysics of acetic acid: Fragmentation, fluorescence and ionization in the 6-23Â eV region Fulltext Access 12 Pages 2006
On the influence of diameter and length on the properties of armchair single-walled carbon nanotubes: A theoretical chemistry approach Fulltext Access 12 Pages 2006
Structure and dynamics of La(III) in aqueous solution - An ab initio QM/MM MD approach Fulltext Access 12 Pages 2006
Photoinduced electron-transfer dynamics and long-lived CS states of donor-acceptor linked dyads and a triad containing a gold porphyrin in nonpolar solvents Fulltext Access 12 Pages 2006
Linear and nonlinear electric properties and their dependence on the conformation and intramolecular H-bonding: A model study Fulltext Access 12 Pages 2006
Theoretical and spectroscopic studies of lanthanum (III) complex of 5-aminoorotic acid Fulltext Access 12 Pages 2006