Combined EPR and DFT study of the copper(II) complexes with N-phosphoryl thioureas Fulltext Access 16 Pages 2006
X-ray and ab initio studies of the structure and vibrational spectra of 4-carboxy-1-methylpyridinium chloride Fulltext Access 16 Pages 2006
Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations of 3-methyl-3-butenenitrile Fulltext Access 16 Pages 2006
Thermochemistry of organic and heteroorganic species. Part XIX. Structural aspects and thermochemical approach to isomerization and fragmentation of negative ions: Skeletal rearrangements, molecular ion and artifacts Fulltext Access 16 Pages 2006
The direct l-type resonance spectrum of CF3CCH in the vibrational state v10=3: Extension of the theory of reduction to H6n terms Fulltext Access 16 Pages 2006
The stochastic radiative transfer equation: Quantum damping, Kirchoffs law and NLTE Fulltext Access 16 Pages 2006
Anisotropic double exchange in a valence-delocalized [Fe2.5+Fe2.5+] cluster. Spin-orbit coupling in the Anderson-Hasegawa double exchange model Fulltext Access 16 Pages 2006
State dynamics of (COF)2 excited to single rotational levels of different vibronic states of the Aâ¼1Au electronic state Fulltext Access 16 Pages 2006
Light scattering by “soft” particles of arbitrary shape and size: II-Arbitrary orientation of particles in the space Fulltext Access 16 Pages 2006
Depolarization of multiply scattered light in transmission through a turbid medium with large particles Fulltext Access 16 Pages 2006
Latent variable analysis of Raman spectra for structural characterization of proteins Fulltext Access 16 Pages 2006
Spectral characteristics of 2-(4â²-amino-3-pyridyl)benzimidazole: Effects of solvent and acid or base concentration Fulltext Access 16 Pages 2006
Nonharmonic transverse vibration of the H-bonded molecules and the THz spectra in ice and water Fulltext Access 16 Pages 2006
Chapman-Enskog-maximum entropy method on time-dependent neutron transport equation Fulltext Access 16 Pages 2006
Room-temperature broadening and pressure-shift coefficients in the ν2 band of CH3D-O2: Measurements and semi-classical calculations Fulltext Access 16 Pages 2006
Maxwell's equations, radiative transfer, and coherent backscattering: A general perspective Fulltext Access 16 Pages 2006
Recent advances in understanding the structure and reactivity of clays using electronic structure calculations Fulltext Access 16 Pages 2006
Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions Fulltext Access 16 Pages 2006
Optical characterization of Mn2+, Ni2+ and Co2+ ions doped zinc lead borate glasses Fulltext Access 16 Pages 2006
Analysis of combined conduction and radiation heat transfer in presence of participating medium by the development of hybrid method Fulltext Access 16 Pages 2006
Experimental investigation of radiation transmission through a water spray Fulltext Access 16 Pages 2006
Design and fabrication of an optimum holographic optical element lens for a femtosecond laser pulse using a hologram computer-aided design tool Fulltext Access 16 Pages 2006
Analytical solution for multilayer assembly including heating and cooling cycles with laser pulse parameter variation Fulltext Access 16 Pages 2006
Numerical analysis of gas-dynamic instabilities during the laser drilling process Fulltext Access 16 Pages 2006
Effects of excimer laser illumination on microdrilling into an oblique polymer surface Fulltext Access 16 Pages 2006
Use of confocal laser scanning microscopy (CLSM) for depthwise resolved microscale-particle image velocimetry (μ-PIV) Fulltext Access 16 Pages 2006
Signal intensity enhancement of μ-LIF by using ultra-thin laser sheet illumination and aqueous mixture with ethanol/methanol for micro-channel applications Fulltext Access 16 Pages 2006
Quantum mechanical description of the interactions between DNA and water Fulltext Access 16 Pages 2006
A novel technique to determine difference contours between digital and physical objects for projection moiré interferometry Fulltext Access 16 Pages 2006
Diffraction grating interferometers for mechanical characterisations of advanced fabric laminates Fulltext Access 16 Pages 2006
Docking studies of agonists and antagonists suggest an activation pathway of the A3 adenosine receptor Fulltext Access 16 Pages 2006
Homology modeling of four Y-family, lesion-bypass DNA polymerases: The case that E. coli Pol IV and human Pol κ are orthologs, and E. coli Pol V and human Pol η are orthologs Fulltext Access 16 Pages 2006
Recent contribution in color interferometry and applications to high-speed flows Fulltext Access 17 Pages 2006
Raman spectra and conformational analyses for a series of diethyl ether and its organosilicon derivatives, CH3MH2OMâ²H2CH3 (M, Mâ²=C and Si), by density functional theory Fulltext Access 17 Pages 2006
Weak hydrogen-, halogen- and stacking Ïâ¯Ï bonding in crystalline 5-chloro-1-indanone. An analysis by using X-ray diffraction, vibrational spectroscopy and theoretical methods Fulltext Access 17 Pages 2006
Group classification of the dispersion equation of gaseous pollutants in presence of a temperature inversion Fulltext Access 17 Pages 2006
Off-axis collimation of diode laser beams by means of single-element holographic diffractive optics Fulltext Access 17 Pages 2006
High-resolution infrared study of the 2ν3 (A1, E) and ν1 + ν3 (E) bands of 14NF3 Fulltext Access 17 Pages 2006
Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3 Fulltext Access 17 Pages 2006
The A2B2-X2A1 electronic transition of 15NO2: A rovibronic survey covering 14Â 300-18Â 000Â cmâ1 Fulltext Access 17 Pages 2006
Porous irregular aggregates of sub-micron sized grains to reproduce cometary dust light scattering observations Fulltext Access 17 Pages 2006
Understanding ring strain and ring flexibility in six- and eight-membered cyclic organometallic group 14 oxides Fulltext Access 17 Pages 2006
Light scattering modeling of small feldspar aerosol particles using polyhedral prisms and spheroids Fulltext Access 17 Pages 2006
Valence one-electron and shake-up ionisation bands of polycyclic aromatic hydrocarbons. IV. The dibenzanthracene species Fulltext Access 17 Pages 2006
Spectroscopic investigation and simulation of the crystal field effect as well as paramagnetic behavior of K2La1âxPrxCl5 ternary chlorides Fulltext Access 17 Pages 2006
Raman and infrared studies supported by ab initio calculations for the determination of conformational stability, silyl rotational barrier and structural parameters of cyclohexyl silane Fulltext Access 17 Pages 2006
Spontaneous emission from a Λ three-level atom in an anisotropic photonic crystal Fulltext Access 17 Pages 2006
Crystalline products isolated from solutions with commercially available 2,3-bis(2-pyridyl)pyrazine (dpp) as reactant: Detection of a dimerized form of dpp Fulltext Access 17 Pages 2006
New analysis of the 2ν4, ν4+ν6, 2ν6, ν3+ν4, ν3+ν6, ν1, ν5, ν2+ν4, 2ν3, ν2+ν6 and ν2+ν3 bands of formaldehyde H212C16O: Line positions and intensities in the 3.5 μm spectral region Fulltext Access 17 Pages 2006
Solvation of monovalent anions in acetonitrile and N,N-dimethylformamide: Parameterization of the IEF-PCM model Fulltext Access 17 Pages 2006
Theoretical, ab initio and DFT, study of the structure and vibrational analysis of Raman, IR and INS spectra of (CH3)3SiNCO Fulltext Access 17 Pages 2006
A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals Fulltext Access 17 Pages 2006
Influence of ligand structure and molecular geometry on the properties of d6 polypyridinic transition metal complexes Fulltext Access 17 Pages 2006
gNMR simulated 1H and proton-coupled 13C NMR spectra of substituted 3-nitropyridines. GIAO/DFT calculated values of proton and carbon chemical shifts and coupling constants Fulltext Access 17 Pages 2006
HELIOS-CR - A 1-D radiation-magnetohydrodynamics code with inline atomic kinetics modeling Fulltext Access 17 Pages 2006
Computation of radiative image formation in isolated source and collimated irradiation problems Fulltext Access 18 Pages 2006
Line intensities of acetylene in the 3-μm region: New measurements of weak hot bands and global fitting Fulltext Access 18 Pages 2006
Comparing plasma population kinetics codes: Review of the NLTE-3 Kinetics Workshop Fulltext Access 18 Pages 2006
A self-consistent model for the study of electronic properties of hot dense plasmas in the superconfiguration approximation Fulltext Access 18 Pages 2006
Study of X-ray photoionized Fe plasma and comparisons with astrophysical modeling codes Fulltext Access 18 Pages 2006
Representation of the photon pathlength distribution in a cloudy atmosphere using finite elements Fulltext Access 18 Pages 2006
Emission band shape probes of the mixed-valence excited state properties of polypyridyl-bridged bis-ruthenium(II) complexes Fulltext Access 18 Pages 2006
Graphical exploratory data analysis of RNA secondary structure dynamics predicted by the massively parallel genetic algorithm Fulltext Access 18 Pages 2006
Simple approach to predict APD/PMT lidar detector performance under sky background using dimensionless parametrization Fulltext Access 18 Pages 2006
A novel device for head gesture measurement system in combination with eye-controlled human–machine interface Fulltext Access 18 Pages 2006
Vibrational and theoretical studies of non-steroidal anti-inflammatory drugs Ibuprofen [2-(4-isobutylphenyl)propionic acid]; Naproxen [6-methoxy-α-methyl-2-naphthalene acetic acid] and Tolmetin acids [1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid] Fulltext Access 18 Pages 2006
A theoretical analysis of the effects of erbium ion pair on the dynamics of an optical gain stabilized fiber amplifier Fulltext Access 18 Pages 2006
Diastereoisomers as probes for solvent reorganizational effects on IVCT in dinuclear ruthenium complexes Fulltext Access 18 Pages 2006
Quantum Brownian motion in ratchet potentials: Duality relation and its consequences Fulltext Access 18 Pages 2006
DDA simulations of light scattering by small irregular particles with various structure Fulltext Access 19 Pages 2006
Multiple scattering of light by densely packed random media of spherical particles: Dense media vector radiative transfer equation Fulltext Access 19 Pages 2006
Soft X-ray microscopy and spectroscopy at the molecular environmental science beamline at the Advanced Light Source Fulltext Access 19 Pages 2006
A contribution to the structure of the van-der-Waals complex phenylacetylene-argon by microwave spectroscopy and quantum chemistry Fulltext Access 19 Pages 2006
Model, software and database for line-mixing effects in the ν3 and ν4 bands of CH4 and tests using laboratory and planetary measurements-II: H2 (and He) broadening and the atmospheres of Jupiter and Saturn Fulltext Access 19 Pages 2006
Measurements of K-shell Ar spectra from z-pinch dynamic hohlraum experiments made using a focusing spectrometer with spatial resolution Fulltext Access 19 Pages 2006
Comparative studies of the reflectance and degree of linear polarization of particulate surfaces and independently scattering particles Fulltext Access 19 Pages 2006
Calculation of Jacobians for inverse radiative transfer: An efficient hybrid method Fulltext Access 19 Pages 2006
Measurements and theoretical calculations of N2-broadening and N2-shift coefficients in the ν2 band of CH3D Fulltext Access 19 Pages 2006
Orbital invariant single-reference coupled electron pair approximation with extensive renormalized triples correction Fulltext Access 19 Pages 2006
Stepwise hydration of cellobiose by DFT methods: 1. Conformational and structural changes brought about by the addition of one to four water molecules Fulltext Access 19 Pages 2006