Substituent and solvent effects on the rotational barriers in selenoamides: A theoretical study Fulltext Access 9 Pages 2006
Configuration interaction effects on the energy levels and oscillator strengths of lowly charged gold ions: Au11+ as an example Fulltext Access 9 Pages 2006
Estimation of the aqueous solubility (âlgSw) of all polychlorinated dibenzo-furans (PCDF) and polychlorinated dibenzo-p-dioxins (PCDD) congeners by density functional theory Fulltext Access 9 Pages 2006
Chemical information insights into the series of chloroanisoles - A theoretical approach Fulltext Access 9 Pages 2006
A DFT study on the structures and absorption spectra of the M-1-nitroso-2-naphthol complexes (MÂ =Â Ni, Cu, Cr, Cd, Pb) Fulltext Access 9 Pages 2006
Structures and conformational energies of amino acids in the zwitterionic, hydrogen-bonded state Fulltext Access 9 Pages 2006
Cooperativity and ground-state proton transfer in 7-hydroxyimidazo[1,2-a]pyridine·ammonia clusters: DFT study Fulltext Access 9 Pages 2006
The catalytic effects of various third molecules on reaction channels of weakly bound complex CO2â¯HF systems in the vapor phase Fulltext Access 9 Pages 2006
Coupling characteristics and proton transfer mechanisms of guanine-Na+ monohydrate Fulltext Access 9 Pages 2006
Comparative theoretical study of methano- and imino-[50] fullerenes: C50CH2 and C50NH Fulltext Access 9 Pages 2006
Theoretical study of silicon-oxygen-sulfur ionic oligomers (SiOS)n+ and (SiOS)n- (n = 1-6) Fulltext Access 9 Pages 2006
Extending bond orbital-connection matrix method to the QSPR study of alkylbenzenes: Some thermochemical properties Fulltext Access 9 Pages 2006
The stereospecific polymerization of 1,3-butadiene mediated by early and late transition-metal catalysts. Towards a deeper understanding of the catalytic structure-reactivity relationships from computational-mechanistic studies Fulltext Access 9 Pages 2006
An externally-corrected size-extensive single-root MRCC formalism: Its kinship with the rigorously size-extensive state-specific MRCC theory Fulltext Access 9 Pages 2006
Large scale electronic structure calculations in the study of the condensed phase Fulltext Access 9 Pages 2006
Geometry, solvent, and polar effects on the relationship between calculated core-electron binding energy shifts (ÎCEBE) and Hammett substituent (Ï) constants Fulltext Access 9 Pages 2006
Substitution effect of nitrogen atoms with carbon atoms in porphyrin on the electronic structure and excited states properties Fulltext Access 9 Pages 2006
Ab initio geometry and anharmonic vibrational spectra of PbX2 halides and PbX2â¯L (X=F, Cl, Br, I; L=CO, N2) complexes Fulltext Access 9 Pages 2006
Theoretical study of fluorination reaction by diethylaminosulfur trifluoride (DAST) Fulltext Access 9 Pages 2006
Computational modelling for the clustering degree in the saturated steam and the water-containing complexes in the atmosphere Fulltext Access 9 Pages 2006
Comparison of the T-matrix calculations for erythrocytes with oxygenated hemoglobin and immersed in water Fulltext Access 9 Pages 2006
A comparative study of RKRV and reduced potential curves of the ground states of alkaline-earths chlorides Fulltext Access 9 Pages 2006
Multi-objective spectroscopic analysis of core gradients: Extension from two to three objectives Fulltext Access 9 Pages 2006
X-ray line polarization spectroscopy to study hot electron transport in ultra-short laser produced plasma Fulltext Access 9 Pages 2006
Effective Boltzmann law and Prigogine theorem of minimum entropy production in highly charged ion plasmas Fulltext Access 9 Pages 2006
General computational spectroscopic framework applied to Z-pinch dynamic hohlraum K-shell argon spectra Fulltext Access 9 Pages 2006
Influence of local waste burning on atmospheric aerosol properties in urban environment Fulltext Access 9 Pages 2006
Monte-Carlo algorithm for line-by-line calculations of thermal radiation in multiple scattering layered atmospheres Fulltext Access 9 Pages 2006
Electron density diagnostic potential of Ar XIV soft X-ray emission lines Fulltext Access 9 Pages 2006
Systematic theoretical study of dielectronic recombination for helium-like isoelectronic sequence Fulltext Access 9 Pages 2006
Theoretical studies on the structures, electronic spectra and ionization energies of linear isoelectronic HC2n+1P and NC2nP (n=1-10) Fulltext Access 9 Pages 2006
Discrete transfer method applied to radiative transfer in a variable refractive index semitransparent medium Fulltext Access 9 Pages 2006
Pressure dependence of the Raman frequencies for the translational mode in ammonia solid II Fulltext Access 9 Pages 2006
PN solutions of radiative heat transfer in a slab with reflective boundaries Fulltext Access 9 Pages 2006
Determination of volume, shape and refractive index of individual blood platelets Fulltext Access 9 Pages 2006
Analytic description of enhanced backscattering and negative polarization from a cloud of dipoles Fulltext Access 9 Pages 2006
Experimental infrared spectroscopic measurement of light extinction for agglomerate dust grains Fulltext Access 9 Pages 2006
Modeling of nanoshells spectra in evanescent wave field via discrete sources method Fulltext Access 9 Pages 2006
Particle sizing by multiangle light-scattering data using the high-order neural networks Fulltext Access 9 Pages 2006
Measurement of attenuation coefficients for bone, muscle, fat and water at 140, 364 and 662 keV γ-ray energies Fulltext Access 9 Pages 2006
Self-aligned metal capping layers for copper interconnects using electroless plating Fulltext Access 9 Pages 2006
Synchrotron radiation study of photo-induced spin-crossover transitions: Microscopic origin of nonlinear phase transition Fulltext Access 9 Pages 2006
Time-resolved fluorescence of cationic dyes covalently bound to poly(methacrylic acid) in rigid media Fulltext Access 9 Pages 2006
Fluorometric determination of proteins using the terbium (III)-2-thenoyltrifluoroacetone-sodium dodecyl benzene sulfonate-protein system Fulltext Access 9 Pages 2006
Effect of solvent on the quenching of fluorescence of safranine T(3,7-diamino-2,8-dimethyl-5-phenylphenazinium chloride) in binary solvent mixtures Fulltext Access 9 Pages 2006
Time and temperature dependence of the emissions from the quantum-cutting phosphor LiGdF4:Eu3+ Fulltext Access 9 Pages 2006
Luminescence properties of SrSi2O2N2 doped with divalent rare earth ions Fulltext Access 9 Pages 2006
K-dependence and temperature dependence of N2- and O2-broadening coefficients for the J=14–13 transition of methyl chloride CH335Cl Fulltext Access 9 Pages 2006
Theoretical study of XPO (X=H,F,Cl,Br) molecules: Structural and molecular properties Fulltext Access 9 Pages 2006
Fourier transform and high sensitivity cw-cavity ringdown absorption spectroscopies of ozone in the 6030–6130 cm−1 region. First observation and analysis of the 3ν1+3ν3 and 2ν2+5ν3 bands Fulltext Access 9 Pages 2006
Microfabrication processes on cylindrical substrates – Part I: Material deposition and removal Fulltext Access 9 Pages 2006
The wire sweep analysis based on the evaluation of the bending and twisting moments for semiconductor packaging Fulltext Access 9 Pages 2006
Influence of the metal electrode on the characteristics of thermal Ta2O5 capacitors Fulltext Access 9 Pages 2006
Homology modelling and protein structure based functional analysis of five cucumovirus coat proteins Fulltext Access 9 Pages 2006
Three-dimensional models of histamine H3 receptor antagonist complexes and their pharmacophore Fulltext Access 9 Pages 2006
Wavelet neural network modeling in QSPR for prediction of solubility of 25 anthraquinone dyes at different temperatures and pressures in supercritical carbon dioxide Fulltext Access 9 Pages 2006
Evaluation of a neural networks QSAR method based on ligand representation using substituent descriptors: Application to HIV-1 protease inhibitors Fulltext Access 9 Pages 2006
Computation of through-space NMR shielding effects by functional groups common to peptides Fulltext Access 9 Pages 2006
A reactivity index study to rationalize the effect of dopants on Brönsted and Lewis acidity occurring in MeAlPOs Fulltext Access 9 Pages 2006
Structural and dynamical properties of different protonated states of mutant HIV-1 protease complexed with the saquinavir inhibitor studied by molecular dynamics simulations Fulltext Access 9 Pages 2006
Thermodynamics of mixtures containing alkoxyethanols. Part XX. Densities, excess molar volumes, speeds of sound and isothermal compressibilities for 2-alkoxyethanol + dibutylether systems at 293.15, 298.15 and 303.15 K Fulltext Access 9 Pages 2006
A comparative study of two-photon properties of zinc(II)-porphyrin, meso-meso singly-linked zinc(II)-diporphyrin and zinc(II) meso,meso-coupled porphyrin dimer via hydrogen bonding interactions Fulltext Access 9 Pages 2006
The structures, conversions and fragmentations of C2H6O2+ isomers: An ab initio study Fulltext Access 9 Pages 2006
High-resolution laser spectroscopy of the potassium-argon molecule: The B2Σ+ state Fulltext Access 9 Pages 2006
Analysis of rotational structure in the high-resolution infrared spectrum and assignment of vibrational fundamentals of butadiene-2,3-13C2 Fulltext Access 9 Pages 2006
Measurements and analysis of collisional line-mixing within nuclear hyperfine components of helium broadened HI lines Fulltext Access 9 Pages 2006
1Σu and 1Πu states of the hydrogen molecule: Nonadiabatic couplings and vibrational levels Fulltext Access 9 Pages 2006
The ν5 and 2ν9 bands of the 15N isotopic species of nitric acid (H15NO3): Line positions and intensities Fulltext Access 9 Pages 2006
On the difference between ion-pair formation constants of crown ether-complex ions with picrate ion in water determined by solvent extraction and by potentiometry Fulltext Access 9 Pages 2006
Modelling NifH2 protein of Clostridium pasteurianum reveals clues about its physiological function Fulltext Access 9 Pages 2006
Slow molecular mobility in 4,4â²-methylenebis (N,N-diglycidylaniline) as studied by Thermally Stimulated Depolarization Currents (TSDC) Fulltext Access 9 Pages 2006
Structural dynamics of water and its dielectric and absorption spectra in the range 0-800 cmâ 1 Fulltext Access 9 Pages 2006
The physico-chemical aspects of some long straight chain alcohols from susceptibility measurement under a 24 GHz electric field at 25 °C Fulltext Access 9 Pages 2006
MD simulations of proton transport along a model Nafion surface decorated with sulfonate groups Fulltext Access 9 Pages 2006
Synthesis and characterization of titania-based monodisperse fluorescent europium nanoparticles for biolabeling Fulltext Access 9 Pages 2006
Luminescent properties of blue-emitting long afterglow phosphors Sr2âxCax MgSi2O7:Eu2+, Dy3+ (x=0, 1) Fulltext Access 9 Pages 2006
VUV-UV excited luminescent properties of LnCa4O(BO3)3:RE3+ (Ln=Y, La, Gd; Re=Eu, Tb, Dy, Ce) Fulltext Access 9 Pages 2006
Luminescence and chromaticity of alkaline earth aluminate MxSr1âxAl2O4:Eu2+ (M: Ca,Ba) Fulltext Access 9 Pages 2006