Phosphorus-nitrogen compounds: novel spiro-cyclophosphazenic lariat (PNP-pivot) ether derivatives. Structures of 4,4,6,6-tetrachloro-2,2-[3-oxa-1,5-pentane dioxy bis(2-phenylamino)]cyclo-2λ5,4λ5,6λ5-triphosphazene and 4,4,6,6-tetrachloro-2,2-[1,2-xylyl Fulltext Access 9 Pages 2005
Novel molecular staircase self-assembly from the cations of 1-(4â²-nitrobenzyl)pyridinium: synthesis, crystal structure, magnetic property and spin dimer analyses Fulltext Access 9 Pages 2005
Optical properties of heterogeneous nanosystems based on montmorillonite clay mineral and 5CB nematic liquid crystal Fulltext Access 9 Pages 2005
Vibrational dynamics study of the effect of the substituents on the Ï-conjugation of different bithiophene molecules Fulltext Access 9 Pages 2005
Vibrational and NMR spectra of alkali metal salts of 3-amino-, 3-hydroxy- and 3-halogenobenzoic acids Fulltext Access 9 Pages 2005
In vitro mineralization of bioresorbable poly(ε-caprolactone)/apatite composites for bone tissue engineering: a vibrational and thermal investigation Fulltext Access 9 Pages 2005
Probing molecular dynamics using action, Doppler and photoacoustic spectroscopy Fulltext Access 9 Pages 2005
Role of second-sphere coordination in anion binding: Synthesis, characterization and X-ray structure of hexaamminecobalt(III) chloride hydrogen phthalate trihydrate and sodium hexaamminecobalt(III) benzoate monohydrate Fulltext Access 9 Pages 2005
Computational study of the carbonyl-ene reaction of encapsulated formaldehyde in Na-FAU zeolite Fulltext Access 9 Pages 2005
Phosphorus-nitrogen compounds: Novel fully substituted spiro-cyclophosphazenic lariat (PNP-pivot) ether derivatives. Structures of 4,4,6,6-tetrapyrrolidino-2,2-[3-oxa-1,5-pentane dioxy bis(2-phenylamino)]cyclo-2λ5,4λ5,6λ5-triphosphazene and 4,4,6,6-tet Fulltext Access 9 Pages 2005
Crystal structure and DFT calculations of 3,8-diphenyl-3a,4,5,5a,8a,8b-hexahydro-benzo[1,2-d: 3,4-dâ²]diisoxazole, C20H18N2O2 Fulltext Access 9 Pages 2005
Vibrational and electronic circular dichroism and absorption spectral study of the DNA-5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin interaction Fulltext Access 9 Pages 2005
Low inversion energy barrier of cytisine NH group-an explanation for the FT-IR bands splitting Fulltext Access 9 Pages 2005
Gas phase tautomerism of tautomeric azo naphthols and related Schiff bases studied by mass spectrometry Fulltext Access 9 Pages 2005
Structure elucidation and DFT-study on substrate-selective formation of chalcones containing ferrocene and phenothiazine units. Study on ferrocenes, Part 17 Fulltext Access 9 Pages 2005
Crystal structure and characterization of l-arginine chlorate and l-arginine bromate Fulltext Access 9 Pages 2005
A comparative study of sparteine, α-isosparteine and 2-methylsparteine monoperchlorate salts and zinc (II) complexes by NMR chemical shifts Fulltext Access 9 Pages 2005
X-ray structural study of lanthanide complexes with a p-tert-butylthiacalix[4]arene bearing phosphoryl pendant arms Fulltext Access 9 Pages 2005
Vibrational overtones of some deuterated propanes: the methylene chromophore Fulltext Access 9 Pages 2005
Close shell interactions in 3-ethoxycarbonyl-4-hydroxy-6-methoxymethyleneoxy-1-methyl-2-quinolone: 100Â K single crystal neutron diffraction study and ab initio calculations Fulltext Access 9 Pages 2005
Potassium beryllium sulfate dihydrate, K2Be(SO4)2·2H2O: Crystal structure and infrared spectroscopy Fulltext Access 9 Pages 2005
Syntheses and structures of two novel inorganic-organic hybrid octamolybdates: [H2enMe]2[Mo8O26]·2H2O and [Ni(2,2â²-bpy)3]2[δ-Mo8O26] Fulltext Access 9 Pages 2005
Analysis of intermolecular interactions involving halogens in substituted benzanilides Fulltext Access 9 Pages 2005
Vibrational analysis and NMR properties based on ab initio and DFT calculations of two naturally occurring xanthones: 1,5-dihydroxy-2,3-dimethoxyxanthone and 1-hydroxy-5-methoxy-2,3-methylenedioxyxanthone Fulltext Access 9 Pages 2005
Molecular simulation for catalytic hydrotreatment of coker heavy gas oil derived from Athabasca bitumen Fulltext Access 9 Pages 2005
Optical constants and vibrational assignment of fluorobenzene between 4000 and 400 cmâ1 at 25 °C Fulltext Access 9 Pages 2005
Concentration dependent wavenumber shifts and linewidth changes of some prominent vibrational modes of C4H8O investigated in a binary system (C4H8O+H2O) by polarized Raman study and ab initio calculations Fulltext Access 9 Pages 2005
Differences in the CH3â¯OC interactions among poly(l-lactide), poly(l-lactide)/poly(d-lactide) stereocomplex, and poly(3-hydroxybutyrate) studied by infrared spectroscopy Fulltext Access 9 Pages 2005
Real-time spectroscopy of pseudoisocyanine J-aggregates with sub-5Â fs lasers Fulltext Access 9 Pages 2005
Low-frequency vibrations of molecular submonolayers detected by time-domain Raman spectroscopy Fulltext Access 9 Pages 2005
Vibrational dephasing of the -NCN- anti-symmetric stretching mode of carbodiimide studied by infrared photon echo method Fulltext Access 9 Pages 2005
Conformational analysis of p-terphenyl by vibrational spectroscopy and density functional theory calculations Fulltext Access 9 Pages 2005
Synthesis, characterisation and magnetic properties of copper(II) complexes with 3-hydroxypicolinic acid (HpicOH): the crystal structure of [Cu(picOH)2(BPE)]2·[Cu(picOH)2(BPE)2]·8H2O Fulltext Access 9 Pages 2005
Electronic and structural effects in muscular relaxants: Riparin I and Riparin III Fulltext Access 9 Pages 2005
Proton conductivity of smart membranes based on hydrocarbon polymers having phosphoric acid groups Fulltext Access 9 Pages 2005
Cross-linked smart poly(dimethylsiloxane) membranes for removal of volatile organic compounds in water Fulltext Access 9 Pages 2005
New Nâ²-alkylidene/cycloalkylidene derivatives of 5-methyl-3-phenyl-1H-indole-2-carbohydrazide: synthesis, crystal structure, and quantum mechanical calculations Fulltext Access 9 Pages 2005
Equilibrium, FTIR, scanning electron microscopy and small wide angle X-ray scattering studies of chromates adsorption on modified bentonite Fulltext Access 9 Pages 2005
Hydrothermal synthesis and crystal structural characterization of two new modified polyoxometalates constructed of positive and negative metal-oxo cluster ions Fulltext Access 9 Pages 2005
E-2-Benzylidenebenzocycloalkanones. IV. Studies on transmission of substituent effects on 13C NMR chemical shifts of E-2-(X-benzylidene)-1-tetralones, and -benzosuberones. Comparison with the 13C NMR data of chalcones and E-2-(X-benzylidene)-1-indanones Fulltext Access 9 Pages 2005
Morphology and structure studies of KDP and ADP crystallites in the water and ethanol solutions Fulltext Access 9 Pages 2005
Structural characterisation of 2,3-disubstituted pyrazines: NMR and X-ray crystallography Fulltext Access 9 Pages 2005
Molecular structure of the complex of N-methylmorpholine betaine with 2,4-dinitrophenol Fulltext Access 9 Pages 2005
Density evolution of absorption bandshapes in the water vapor OH-stretching fundamental and overtone: evidence for molecular aggregation Fulltext Access 9 Pages 2005
Rotational analysis of several bands in the high-resolution infrared spectrum of butadiene-1-13C1: assignment of vibrational fundamentals Fulltext Access 9 Pages 2005
Modeling of decoherence and dissipation in nonadiabatic photoreactions by an effective-scaling nonsecular Redfield algorithm Fulltext Access 9 Pages 2005
Theoretical study of hyperfine coupling constants of uracil, cytosine and their halogenated derivatives in triplet state Fulltext Access 9 Pages 2005
DFT study of ground state proton transfer in 2-pyridone/2-hydroxypyridine-ammonia clusters Fulltext Access 9 Pages 2005
Direct determination of pair potential energy function from extended law of corresponding states and calculation of thermophysical properties for H2-He Fulltext Access 9 Pages 2005
Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study Fulltext Access 9 Pages 2005
Chemical and photophysical properties of AuI, AuII, AuIII, and AuI-dimer complexes Fulltext Access 9 Pages 2005
Vibronic effects in pathways of photochemistry and vibrational relaxation Fulltext Access 9 Pages 2005
Model for power-law statistics in blinking photoluminescence of single semiconductor nanocrystals Fulltext Access 9 Pages 2005
Spectroscopy and photophysics of flavin related compounds: Riboflavin and iso-(6,7)-riboflavin Fulltext Access 9 Pages 2005
Energy-level calculations for the 5f26d1 configuration of U3+ in Cs2NaYCl6 single crystals Fulltext Access 9 Pages 2005
How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions? Fulltext Access 9 Pages 2005
Time-resolved spectroscopic characterization of photo-induced valence tautomerism for a cobalt-dioxolene complex Fulltext Access 9 Pages 2005
Ab initio and experimental study of the K-shell spectra of 2,5-dihydrofuran Fulltext Access 9 Pages 2005
Electronic structures and band gaps of chains and sheets based on phenylacetylene units Fulltext Access 9 Pages 2005
Intramolecular proton transfer and tunnelling reactions of hydroxyphenylbenzoxazole derivatives in Xenon at 15 K Fulltext Access 9 Pages 2005
The direct l-type resonance spectrum of CF3CCH in the vibrational state ν10 = 2 Fulltext Access 9 Pages 2005
A new method for the calculation of two-pulse time- and frequency-resolved spectra Fulltext Access 9 Pages 2005
Intramolecular electron transfer in cyclopeptide involving tryptophan and tyrosine and corrected two-sphere model for solvent reorganization energy Fulltext Access 9 Pages 2005
Study of the OD EPR phenomena in (COF)2 excited to single rotational levels of the 801,501,711801and501711 vibronic states: cluster formation investigated by the OD EPR Fulltext Access 9 Pages 2005
Conditions giving rise to intense visible room temperature photoluminescence in SrWO4 thin films: the role of disorder Fulltext Access 9 Pages 2005
Dependence of thermal diffusion factor of binary mixtures to the thermodynamic state by NEMD simulation Fulltext Access 9 Pages 2005
The 12Aâ³, 12Aâ², and 22Aâ² electronic states of the H2S+ ion studied using multiconfiguration second-order perturbation theory Fulltext Access 9 Pages 2005
Light emissions accompanying molecular ionization found by a new triple coincidence technique Fulltext Access 9 Pages 2005
Evidence for the TICT mediated nonradiative deexcitation process for the excited coumarin-1 dye in high polarity protic solvents Fulltext Access 9 Pages 2005
Coordination geometry of chromium(VI) species. The first example of cis-bridging chromate ions in helically structured catena(μ-CrO4-O,Oâ²)[Ni(HIm)3H2O] Fulltext Access 9 Pages 2005
Absorption, fluorescence, and semiempirical ASED-MO studies on a typical Brooker's merocyanine dye Fulltext Access 9 Pages 2005
NMR J(13C,13C) spin-spin coupling constants in pyridine-carboxaldehydes. Experimental and DFT-B3LYP studies Fulltext Access 9 Pages 2005
Spectroscopic studies of the interaction of anti-coagulant rodenticide diphacinone with human serum albumin Fulltext Access 9 Pages 2005
Energy-filtering transmission electron microscopy on the nanometer length scale Fulltext Access 9 Pages 2005
Study of the competition between relaxation and core-hole decay by Auger-photoelectron coincidence spectroscopy Fulltext Access 9 Pages 2005
Two-dimensional lattice Monte Carlo simulation of the compatibility of A/B/functionalized A ternary polymer mixtures coupled with chemical reaction Fulltext Access 9 Pages 2005
Monte-Carlo simulations of geminate electron-hole pair dissociation in a molecular heterojunction: a two-step dissociation mechanism Fulltext Access 9 Pages 2005
Force field based molecular dynamics simulations in highly conducting compounds of poly(aniline). A comparison with quasi-elastic neutron scattering measurements Fulltext Access 9 Pages 2005
The photoinduced ring opening reaction of benzo(2H)chromenes: a kinetic and thermodynamic approach Fulltext Access 9 Pages 2005
Fluorocarbonyl oxide: CASSCF/CASPT2 study of structure, cis effect and unimolecular decomposition paths Fulltext Access 9 Pages 2005
Mapping the many-electron generalised spin-exchange Hamiltonian to accurate post-HF calculations Fulltext Access 9 Pages 2005
A compact formulation for multi-component transport coefficients in gas mixtures Fulltext Access 9 Pages 2005
Modeling of biliverdin reduction process: regio-specificity and H-bonding Fulltext Access 9 Pages 2005
On temperature- and space-dimension dependent matter agglomerations in a mature growing stage Fulltext Access 9 Pages 2005
Further investigation about Lagrangian theorem-based density functional approximation: test by non-uniform polymer melt Fulltext Access 9 Pages 2005