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
Structure of the copper (II) perchlorate complex with Schiff base ligand containing pyridine N-oxide fragments and propylene bridges: Solvatochromic effect Fulltext Access 9 Pages 2005
Linear allenic linkage for nonlinear optics: A computational study of the role of mutually orthogonal Ï-orbitals in controlling the charge transfer, hyperpolarizability and absorption properties in some donor-acceptor substituted allenes Fulltext Access 9 Pages 2005
Is the bias introduced in a FEP calculation by parameterizing a QM reaction acceptable? Comparison with Car-Parrinello MD/AMBER results for the second proton transfer in triosephosphate isomerase (TIM) Fulltext Access 9 Pages 2005
Photodissociation of polyatomic systems: non-adiabatic effects and conical intersections Fulltext Access 9 Pages 2005
Solvent effects on molecular interactions: new hints from an integrated density functional/polarizable continuum model Fulltext Access 9 Pages 2005
Theoretical investigation on the adsorption of lithium atom on the Sin cluster (n=2-7) Fulltext Access 9 Pages 2005
Tautomerism and isomerism of guanine-cytosine DNA base pair: Ab initio and density functional theory approaches Fulltext Access 9 Pages 2005
A Theoretical Study on the Potential Energy Surface of the 1C3 + NO Reaction Fulltext Access 9 Pages 2005
The presentation of an approach for estimating the intramolecular hydrogen bond strength in conformational study of β-Aminoacrolein Fulltext Access 9 Pages 2005
Structure and stability of thiourea with water, DFT and MP2 calculations Fulltext Access 9 Pages 2005
Cyclic diamines as potential high energy materials. Thermochemical properties of diaziridine, 1,2-diazetidine, and 1,3-diazetidine Fulltext Access 9 Pages 2005
Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree-Fock Calculations Fulltext Access 9 Pages 2005
Reaction of chloropyridazin-3(2H)-ones with iodide. Part I. A mechanistic study Fulltext Access 9 Pages 2005
Electronic structures and SARs of the isomeric complexes α-, β-, γ- [Ru(mazpy)2Cl2] with different antitumor activities Fulltext Access 9 Pages 2005
Magnetic semiconductors: Molecular materials based on alkyl-pyridinium-substituted verdazyl radical cations and Ni(dmit)2 anion Fulltext Access 9 Pages 2005
Quantitative analysis of the magnetism of the meta-(methoxy)phenyl nitronyl nitroxide crystal: A bottom–up analysis of a crystal presenting competing ferro and antiferromagnetic interactions Fulltext Access 9 Pages 2005
A comparison between high-symmetry Mn12 single-molecule magnets in different ligand/solvent environments Fulltext Access 9 Pages 2005
A new approach to synthesis of α-nitronyl nitroxide carboxylates. First metal complexes with α-imino nitroxide carboxylate Fulltext Access 9 Pages 2005
Synthesis and characterization of chiral iron carbonyl complexes from imine ligands with carbohydrates and amino acids as substituents Fulltext Access 9 Pages 2005
Zn(II) pyrazolonate complexes obtained by metal-induced cyclization of thiosemicarbazones: Crystal structures and spectroscopic properties Fulltext Access 9 Pages 2005
Ligation properties of 2-acetyl-2-thiazoline semicarbazone (ATsc): Isolation, spectroscopic and X-ray study of ATsc and its Cu(II) and Ni(II) complexes Fulltext Access 9 Pages 2005
Supramolecular architecture of cadmium(II)–terephthalate complexes having a tridentate or tetradentate Schiff base as blocking coligand Fulltext Access 9 Pages 2005
In situ neutron powder diffraction investigation of the hydration of tricalcium aluminate in the presence of gypsum Fulltext Access 9 Pages 2005
Ab initio molecular orbital studies of the vibrational spectra of some van der Waals complexes. Part 3: Complexes of carbon monoxide with carbon dioxide, nitrous oxide, carbonyl sulphide and carbon disulphide 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
Support vector regression based QSPR for the prediction of some physicochemical properties of alkyl benzenes Fulltext Access 9 Pages 2005
Theoretical analysis of the oxocarbons: the electronic spectrum of the rhodizonate ion Fulltext Access 9 Pages 2005
The mechanism of enantioselective palladium(0)-catalyzed allylic alkylation with chiral oxazolinylpyridines: a DFT study Fulltext Access 9 Pages 2005
Theoretical study of the linear and nonlinear optical properties of polyacene-thiolate and polyphenylene-thiolate anions Fulltext Access 9 Pages 2005
Gas-phase reactions of V2O5+ and V2O6+ ions with CH3CF3 studied by density functional theory Fulltext Access 9 Pages 2005
The study of relationship between chemical geometry and electronic configuration, non-Walsh type B Part II Fulltext Access 9 Pages 2005
Electrophosphorescent divalent osmium and ruthenium complexes: A density functional theory investigation of their electronic and spectroscopic properties Fulltext Access 9 Pages 2005
Structure, magnetism and transport of the perovskite manganites Ln0.5Ca0.5MnO3 (Ln=Ho, Er, Tm, Yb and Lu) Fulltext Access 9 Pages 2005
Electronic structure calculations of copper (II) complexes of [Cu(C10H8N2O4)(H2O)2] and [Cu(C10H8N2O4)(CH3OH)(H2O)] Fulltext Access 9 Pages 2005
The mono- and di-silanaphthalene: structure, properties, and aromaticity Fulltext Access 9 Pages 2005
A computational investigation of the Ni-doped Sin(n=1â8) clusters by a density functional method Fulltext Access 9 Pages 2005
An ab initio QM/MM study of the conformational stability of complexes formed by netropsin and DNA. The importance of van der Waals interactions and hydrogen bonding Fulltext Access 9 Pages 2005
Theoretical study on the structures of boron-nitrogen alternant open chain compounds Fulltext Access 9 Pages 2005
Substituent effects on tautomerization of oxepine to benzene oxide: a Hammett study via ab initio Fulltext Access 9 Pages 2005
Ab initio multi-dimensional conformational analysis of R-(â)-desmethyldeprenyl: A potent neuroprotective metabolite of R-(â)-deprenyl Fulltext Access 9 Pages 2005
A DFT study of the hyperfine coupling constants of triplet carbenes and biradicals Fulltext Access 9 Pages 2005
Molecular dynamics simulation of liquid ethylene glycol and its aqueous solution Fulltext Access 9 Pages 2005