The computational study on the mechanism of rhodium(I)-catalyzed asymmetric carbonylative [4+1] cycloaddition with (R,R)-Me-DuPHOS-type ligand. A DFT study Fulltext Access 8 Pages 2005
First principles determination of 99Ru chemical shifts using moderately sized basis sets Fulltext Access 8 Pages 2005
Vibrational frequencies and structural determination of cycloheptatriene Fulltext Access 8 Pages 2005
Variable selection via nonconcave penalty function in structure-boiling points correlations Fulltext Access 8 Pages 2005
Spectroscopy and photophysics of flavin-related compounds: Isoalloxazines Fulltext Access 8 Pages 2005
DFT study of the acid strength of MCM-22 with double Si/Al substitutions in 12MR supercage Fulltext Access 8 Pages 2005
Structural stability and vibrational analysis of aminoethylene CH2CH-NH2 and aminoketene OCCH-NH2 Fulltext Access 8 Pages 2005
Experimental and theoretical studies of the vibrational spectrum of 5-hydroxytryptamine Fulltext Access 8 Pages 2005
Indirect electron-donating effects governing the concerted bimolecular elimination processes Fulltext Access 8 Pages 2005
Theoretical study of the adsorption of C5Hn (n=5,8,10) on Ni(100) and Ni(111) surfaces Fulltext Access 8 Pages 2005
Configuration interaction study on the conformational and optical properties of excited furan oligomers Fulltext Access 8 Pages 2005
Anomeric effect and rotational barrier in fluoromethanol: A theoretical study Fulltext Access 8 Pages 2005
Density functional theory study of the hydrogen bonding interaction in formamide dimer Fulltext Access 8 Pages 2005
Investigations of double proton transfer and one-electron oxidation behavior in double H-bonded glycine-formamide complex in the gas phase Fulltext Access 8 Pages 2005
Assessing performance of diverse ONIOM methods in calculation of structures of organonickel and organopalladium compounds Fulltext Access 8 Pages 2005
The MP2 quantum chemistry study on the local minima of guanine stacked with all four nucleic acid bases in conformations corresponding to mean B-DNA Fulltext Access 8 Pages 2005
Design of experiments applied to QSAR: ranking a set of compounds and establishing a statistical significance test Fulltext Access 8 Pages 2005
Molecular quantum similarity of enantiomers of amino acids: a case study Fulltext Access 8 Pages 2005
Customizing clustering computing for a computational chemistry environment. The case of the DBO-83 nicotinic analgesic Fulltext Access 8 Pages 2005
Ab initio conformational study of vinylogues. 2-Butene, stilbene and their conjugated polyenes Fulltext Access 8 Pages 2005
Ab initio defect based model for laser light generation and color image formation at the flat, edge and corner surfaces of AgBr: FA1:Cs+ and FA2:Li+ Fulltext Access 8 Pages 2005
Vibrational analysis of the inelastic neutron scattering spectrum of tetracyanoethylene-hexamethylbenzene by electronic structure calculations Fulltext Access 8 Pages 2005
Ab initio conformational analysis of N- and C-terminally-protected valyl-alanine dipeptide model Fulltext Access 8 Pages 2005
Investigating the effects of steric hindrance on the coordination of 2-aminothiazoyl based ligands Fulltext Access 8 Pages 2005
Improved quantitation in 3QMAS of spin 52 nuclei by RF power modulation of FAM-II Fulltext Access 8 Pages 2005
2H NMR and X-ray diffraction studies of methyl rotation in crystals of ortho-methyldibenzocycloalkanones Fulltext Access 8 Pages 2005
13C solid state NMR investigation of structural relaxation of the polymer backbone in poly (ethylmethacrylate) Fulltext Access 8 Pages 2005
A new quantitative analysis of significant timing differences between externally cued and self-initiated motor tasks in an fMRI study Fulltext Access 8 Pages 2005
Spatially resolved solvent interaction with glassy HPMC polymers studied by magnetic resonance microscopy Fulltext Access 8 Pages 2005
“Cooking the sample”: Radiofrequency induced heating during solid-state NMR experiments Fulltext Access 8 Pages 2005
Correlation between 1H FID and T1Ï components in heterogeneous polymer systems: an application to SBS Fulltext Access 8 Pages 2005
Structure and bonding of tetramer clusters: Theoretical understanding of the aromaticity Fulltext Access 8 Pages 2005
Alignment-free descriptors for quantitative structure-rate constant relationships of [4+2] cycloadditions Fulltext Access 8 Pages 2005
Oxygenation of sulfides by bis(μ-oxo)dicopper(III) complexes. A theoretical study Fulltext Access 8 Pages 2005
DFT study on the reaction mechanisms of polyfluorosulfonate ester with Fâ Fulltext Access 8 Pages 2005
Identification of the stereoisomers of tetrahydroindene diepoxide by the 1H and 13C NMR characteristics: A combined experimental and theoretical study Fulltext Access 8 Pages 2005
Conformational analysis of gossypol and its derivatives by molecular mechanics Fulltext Access 8 Pages 2005
Hydration at glycosidic linkages of malto- and cello-oligosaccharides in aqueous solution from molecular dynamics simulation: Effect of conformational flexibility Fulltext Access 8 Pages 2005
Thermochemical properties of the hydroxy-formyl radical, HO-CO, and the formyloxy radical, HC(O)O, and their role in the reaction OH+COâH+CO2. Computational G3MP2B3 and CCSD(T)-CBS studies Fulltext Access 8 Pages 2005
Ab initio quantum chemical studies of reaction mechanism for triplet CH2 with CN radical Fulltext Access 8 Pages 2005
Predicted rovibrational structure of the Ne-LiH complex based on an ab initio potential Fulltext Access 8 Pages 2005
Properties of a new fluorescent coumarin derivatization reagent employing molecular modelling techniques Fulltext Access 8 Pages 2005
The rotational spectra of the 7191, 6191, and 72 vibrational states of nitric acid Fulltext Access 8 Pages 2005
Flow factor for molecularly thin fluid films in one-dimensional flow due to fluid discontinuity Fulltext Access 8 Pages 2005
Physicochemical analysis and structure of melts of the system LiF-NaF-K2NbF7 Fulltext Access 8 Pages 2005
Analysis of the spin-lattice relaxation rate and reorientational dynamics of fullerene C70 in chlorobenzene-d5 Fulltext Access 8 Pages 2005
Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations Fulltext Access 8 Pages 2005
X-ray diffraction and Raman spectroscopy investigations in concentrated aqueous solutions of yttrium and strontium nitrates Fulltext Access 8 Pages 2005
Neutron diffraction study of concentrated aqueous lithium benzoate solutions Fulltext Access 8 Pages 2005
Solvent and counter-ion effects on intramolecular electron transfer rates of an organic mixed-valence compound Fulltext Access 8 Pages 2005
Quantum mechanical/molecular mechanical molecular dynamic simulation of zinc(II) ion in water Fulltext Access 8 Pages 2005
Density and orientational structure of water around a hydrophobic solute: effects due to the solute size Fulltext Access 8 Pages 2005
Mixed quantum-classical molecular dynamics study of vibrational relaxation of CNâ ion in water: an analysis of coupling as a function of time Fulltext Access 8 Pages 2005
Conductometric study of ion association of divalent symmetric electrolytes: I. CoSO4, NiSO4, CuSO4 and ZnSO4 in water Fulltext Access 8 Pages 2005
Volumetric properties of tetraphenylporphyrin and some of its alkoxy and tert-butyl derivatives in tetrachloromethane solutions Fulltext Access 8 Pages 2005
Excess molar volumes of the ternary mixtures chlorobenzene + n-hexane + linear aliphatic alkane (C11-C12) at 298.15 K Fulltext Access 8 Pages 2005
Volumetric and ultrasonic studies of some amino acids in binary aqueous solutions of MgCl2·6H2O at 298.15 K Fulltext Access 8 Pages 2005
Low temperature Raman study of stable and metastable structures of phenylacetylene in benzene. Vibrational dynamics in undercooled liquid solutions, crystals, and glassy crystals Fulltext Access 8 Pages 2005
Palladium catalyzed oxidation of monoterpenes: NMR study of palladium(II)–monoterpene interactions Fulltext Access 8 Pages 2005
Preparation, structural characterization of 1,2-digermacyclobut-3-enes, and their palladium-catalyzed insertion of alkynes Fulltext Access 8 Pages 2005
Inclusion of molybdenocene dichloride (Cp2MoCl2) in 2-hydroxypropyl- and trimethyl-β-cyclodextrin: Structural and biological properties Fulltext Access 8 Pages 2005
Reactivity of C6F5S-P(C6H5)2 with [M3(CO)12] (M = Fe, Ru, Os). The X-ray crystal structures of [Fe2(μ-SC6F5)(μ-PPh2)(CO)6], [Ru4(μ3-SPPh2)2(μ-SC6F5)2(μ-PPh2)2(SC6F5)2(CO)6] and [Os3(η1-Ph2P-SC6F5)(CO)11] Fulltext Access 8 Pages 2005
Synthesis, spectroscopic characterization of O,O-alkylene dithiophosphates of tellurolane and 1-oxa-4-tellurane. Single crystal structures of C4H8Te[S2P(OCH2)2CMe-nPr]2 and C4H8OTe[S2P(OCH2)2CEt2]2 Fulltext Access 8 Pages 2005
Pure rotational spectrum, ab initio anharmonic force field, and equilibrium structure of silyl chloride Fulltext Access 8 Pages 2005
Molecular structure, electronic structure and vibrational spectra of metal-free, N,Nâ²-dideuterio, and magnesium tetrakis(thiadiazole)porphyrazines: Density functional calculations Fulltext Access 8 Pages 2005
Insight into the structure and intrinsic stability of the Keggin and Wells-Dawson neutral cages Fulltext Access 8 Pages 2005
Mirror image conversions of cyclic conjugated non-planar allenes, C9H7X (X=H, F, Cl, Br) Fulltext Access 8 Pages 2005
Conformational search and dimerization study of average structures of asphaltenes Fulltext Access 8 Pages 2005
Infrared spectra of carbon monoxide-hydrogen sulfide van der Waals complexes in the C-O stretching region Fulltext Access 8 Pages 2005
Laser spectroscopy of the B[21.68]8-X8, Bâ²[21.65]8-X8 and C[22.3]7-X27 transitions of holmium monofluoride Fulltext Access 8 Pages 2005
High-resolution laser spectroscopy of the AË2Î -XË2Σ+ transition of MgCCH Fulltext Access 8 Pages 2005
Self-broadening coefficients in the ν2 and ν5 bands of 12CH3F at 183 and 298 K Fulltext Access 8 Pages 2005
Microwave spectrum, molecular structure, dipole moment, and theoretical calculation of cyclopentanone oxime Fulltext Access 8 Pages 2005
Rh(1,3-bis(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene)(COD) tetrafluoroborate, an unsymmetrical Rh-homoazallylcarbene: synthesis, X-ray structure and reactivity in carbonyl arylation and hydrosilylation reactions Fulltext Access 8 Pages 2005
Fluorescence lifetimes of the O1Σg+, P1Σg+, R1Î g, and S1Îg states of H2 Fulltext Access 8 Pages 2005
Helium- and argon-broadening coefficients of phosphine lines in the ν2 and ν4 bands Fulltext Access 8 Pages 2005
Near-IR absorption of water vapor: Pressure dependence of line strengths and an upper limit for continuum absorption Fulltext Access 8 Pages 2005
The far-infrared rotational spectrum of nitrous acid (HONO) and its deuterated species (DONO) studied by high-resolution Fourier-transform spectroscopy Fulltext Access 8 Pages 2005
The ground state torsion-rotation spectrum of propargyl alcohol (HCCCH2OH) Fulltext Access 8 Pages 2005
Relaxation times effects on the four wave-mixing signal for Ï-conjugated push-pull molecules within the two-state valence-bond charge-transfer model Fulltext Access 8 Pages 2005
Absorption and emission studies of the 0g+(51S0)-1u(63S1) transition in the Cd dimer Fulltext Access 8 Pages 2005
Comparative analysis of purely classical and semiclassical approaches to collision line broadening of polyatomic molecules: I. C2H2-Ar case Fulltext Access 8 Pages 2005
Electronic spectroscopy and methyl internal rotation dynamics of 9,10-dimethylanthracene Fulltext Access 8 Pages 2005