An ab initio study of the SN2 reaction of 1- and 3-methyltriazene with halide ions Fulltext Access 8 Pages 2006
Molecular dynamics approach to study the discrepancies in the thermal behavior of amylose and chitosan conformations Fulltext Access 8 Pages 2006
A new 2D graphical representation-Classification curve and the analysis of similarity/dissimilarity of DNA sequences Fulltext Access 8 Pages 2006
The nitrene cycloaddition on the sidewall of armchair single-walled carbon nanotubes Fulltext Access 8 Pages 2006
Gas-phase enthalpies of formation of the fluorobenzenes family and their dewar isomers from ab initio calculations Fulltext Access 8 Pages 2006
Theoretical study on the reaction of methane and zinc oxide in gas phase Fulltext Access 8 Pages 2006
Quantum-chemical calculations of the methylation of hydroxamic and thiohydroxamic acids with diazomethane Fulltext Access 8 Pages 2006
Conformational preferences of the structures, and energetics of the molecular complexes of boron trifluoride with some hydrogen halides, halogens and interhalogens Fulltext Access 8 Pages 2006
Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone Fulltext Access 8 Pages 2006
Heats of formation of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Probing the limits of W1 and W2 theory Fulltext Access 8 Pages 2006
Theoretical studies on heats of formation, group interactions, and bond dissociation energies in neopentyl difluoroamino compounds Fulltext Access 8 Pages 2006
A comparison of semiempirical and first principle methods for establishing toxicological QSARs of nitroaromatics Fulltext Access 8 Pages 2006
Theoretical study on the supramolecular complexes of 12-crown-4 with adrenaline Fulltext Access 8 Pages 2006
G2, G3, and complete basis set calculations of the thermodynamic properties of boron-containing rings: cyclo-CH2BHNH, 1,2-, and 1,3-cyclo-C2H4BHNH Fulltext Access 8 Pages 2006
Density functional theory calculations of hydrogen bonding energies of drug molecules Fulltext Access 8 Pages 2006
Kinetic study of the hydrogen abstraction reaction H2O2+HâH2+HO2 by ab initio and density functional theory calculations Fulltext Access 8 Pages 2006
Cyclobutadiene complexed with Li atom and the effects of substituting by F atom in LiC4H4 Fulltext Access 8 Pages 2006
Properties and isomerization mechanism of the singlet state imidazole-imidazolium system Fulltext Access 8 Pages 2006
Normalization of the effective exchange hole in Becke's nondynamical correlation model: Closed-form analytic representation Fulltext Access 8 Pages 2006
Theoretical study on the reaction mechanism of bis-addition of methyl azide to C60 Fulltext Access 8 Pages 2006
Natural bond orbital analysis and density functional study of linear and bent oxo-bridged dimers of rhenium(V) Fulltext Access 8 Pages 2006
Density functional theory treatment of the structures and vibrational frequencies of 2,4- and 2,6-dinitrotoluenes Fulltext Access 8 Pages 2006
The recent history of theoretical chemistry presented from a method-related perspective Fulltext Access 8 Pages 2006
Calculation of electronic energies and vibrational levels of molecular ions from the Hamilton-Jacobi equation: H2+, D2+, T2+, HD+ and DT+ Fulltext Access 8 Pages 2006
Structures of gas-phase nitrosamine-dimer isomers, their interconversions and energetics: A DFT study Fulltext Access 8 Pages 2006
Theoretical studies on blue versus red shifts in diglyme-M+-Xâ (M=Li, Na, K and X=BF4, ClO4, SCN) Fulltext Access 8 Pages 2006
Theoretical DFT study of 1,3,2-dioxa-phosphoranes formation by oxidative addition of methanol on monocyclic phospholanes Fulltext Access 8 Pages 2006
Exploration of the full conformational landscapes of gaseous aromatic amino acid phenylalanine: An ab initio study Fulltext Access 8 Pages 2006
HFI and DFT study of the bonding in complexes of halogen and interhalogen diatomics with Lewis base Fulltext Access 8 Pages 2006
Ab initio studies of the conformers and conformational distribution of the gaseous hydroxyamino acid threonine Fulltext Access 8 Pages 2006
An evaluation of non-periodic boundary condition models in molecular dynamics simulations using prion octapeptides as probes Fulltext Access 8 Pages 2006
Structures and enthalpies of methyl- and dimethyl-1,3-dioxa-2,4-diazetidine, CH3HN2O2 and (CH3)2N2O2. High-level calculations Fulltext Access 8 Pages 2006
The effect of solvent on the stereoselectivity of reactions between hydroxyalkyl azides and ketones Fulltext Access 8 Pages 2006
Theoretic investigation of the size and charge effects in photochemistry of heteroaromatic azides Fulltext Access 8 Pages 2006
Strong intramolecular hydrogen bond in triformylmethane ab-initio, AIM and NBO study Fulltext Access 8 Pages 2006
A DFT study of the optical properties of substituted Zn(II)TPP complexes Fulltext Access 8 Pages 2006
Molecular structures of 3,4-dichloro-2,5-diamido-substituted pyrrole anion dimers, their deprotonation reactions in systems with and without fluoride ion Fulltext Access 8 Pages 2006
Orbital interactions expressed in resonance structures: An approach to compute stabilisation of cyclobutanediyl diradicals Fulltext Access 8 Pages 2006
DFT study and NBO analysis of the metallotropic shifts in cyclopentadienyl(trimethyl)silane, -germane and -stannane Fulltext Access 8 Pages 2006
Theoretical study on the electronic spectrum of [M(CN)2]nân (M=Au(I), Ag(I); n=1-3) complexes Fulltext Access 8 Pages 2006
Role of aggregation in the amplified spontaneous emission of [2-methoxy-5-(2â²-ethylhexyloxy)-1,4-phenylenevinylene] in solution and films Fulltext Access 8 Pages 2006
Optical absorption and thermoluminescence studies on LiF-Sb2O3-B2O3 glasses doped with Ni2+ ions Fulltext Access 8 Pages 2006
Luminescent CdSe and CdSe/CdS core-shell nanocrystals synthesized via a combination of solvothermal and two-phase thermal routes Fulltext Access 8 Pages 2006
Theoretical and experimental photophysical studies of the tris(4,4,4-trifluoro-1-(1-naphthyl)-1,3-butanedionate) (2,2â²-bipiridyl)-europium(III) Fulltext Access 8 Pages 2006
The nonlinear Zeeman and parastriction effects in luminescence spectra of LiY1-xTmxF4(0.02⩽x⩽1) crystals Fulltext Access 8 Pages 2006
Fluorometric determination of proteins using the yttrium(III)-sodium lauryl sulfate-rutin-protein system Fulltext Access 8 Pages 2006
Host dependent frequency upconversion of Er3+-doped oxyfluoride germanate glasses Fulltext Access 8 Pages 2006
Fluorescent enhancement effect in heterometallic terbium-lanthanum hybrid molecular materials obtained by functional bridge grafting to silica network Fulltext Access 8 Pages 2006
Luminescence properties of BAM phosphor synthesized by TEA coprecipitation method Fulltext Access 8 Pages 2006
Synthesis and photoluminescence of Eu3+- or Tb3+-doped Mg2SiO4 nanoparticles prepared by a combined novel approach Fulltext Access 8 Pages 2006
7-Hydroxy-4-methyl-8-(4â²-methylpiperazine-1â²-yl)methyl coumarin: An efficient probe for fluorescence resonance energy transfer to a bioactive indoloquinolizine system Fulltext Access 8 Pages 2006
Influence of structural evolution on fluorescence properties of transparent glass ceramics containing LaF3 nanocrystals Fulltext Access 8 Pages 2006
Linear trimetallic complexes with 24 d electrons: Magnetic interactions in [Ni3]6+ and [Ni-Pd-Ni]6+ dipyridylamide chain complexes from density functional theory Fulltext Access 8 Pages 2006
Investigation of the interaction between trazodone hydrochloride and bovine serum albumin Fulltext Access 8 Pages 2006
Laser excitation and excited state dynamics in vanadium dioxide thin film Fulltext Access 8 Pages 2006
Ultrafast nonlinear optical response of silver/bismuth oxide nanocomposite films with different silver concentrations Fulltext Access 8 Pages 2006
Dynamical processes of Ln3+ ions doped in LaF3 nanocrystals embedded in transparent oxyfluoride glass Fulltext Access 8 Pages 2006
Identification of tyrosine in the presence of tryptophan using Cd2+-enriched colloidal CdS nanoparticles: A fluorescence spectroscopic study Fulltext Access 8 Pages 2006
Plasma synthesis and liquid-phase surface passivation of brightly luminescent Si nanocrystals Fulltext Access 8 Pages 2006
Cost-effective infrared thermography protocol for 40 μm spatial resolution quantitative microelectronic imaging Fulltext Access 8 Pages 2006
A new approach to quantum well infrared photodetectors: Staircase-like quantum well and barriers Fulltext Access 8 Pages 2006
Design and numerical modeling of normal-oriented quantum wire infrared photodetector array Fulltext Access 8 Pages 2006
Noniterative inclusion of the triply and quadruply excited clusters: The locally renormalized perspective Fulltext Access 8 Pages 2006
Density functional study of noncovalent catalysis of the Diels-Alder reaction by the neutral hydrogen bond donors thiourea and urea Fulltext Access 8 Pages 2006
Theoretical investigation of the reactivity in the C-F bond activation of CH3F by La+ in the gas phase Fulltext Access 8 Pages 2006
Role of aromatic Ï-bridge on electron transport property in a donor-bridge-acceptor system: A computational study on frontier molecular orbitals Fulltext Access 8 Pages 2006
Formation of hydrogen-bonded dimers of uracil and amino acids: Cysteine, lysine and phenylalanine. A density functional theory study Fulltext Access 8 Pages 2006
DFT/B3LYP study of O-H bond dissociation enthalpies of para and meta substituted phenols: Correlation with the phenolic C-O bond length Fulltext Access 8 Pages 2006
A theoretical investigation of steric effects on 1H chemical shifts of camphor and norcamphor derivatives Fulltext Access 8 Pages 2006
New insights into the interconversion mechanism between phenol and its isomers Fulltext Access 8 Pages 2006
Applications of core-valence extensive multi-reference coupled cluster theory and core-extensive coupled cluster-based linear response theory Fulltext Access 8 Pages 2006
Ab initio description of the ground and excited states of cyanogen isomers Fulltext Access 8 Pages 2006
Computational study of the vibrational and electronic spectroscopy of a HO2-H2O2 complex Fulltext Access 8 Pages 2006
The AILES Infrared Beamline on the third generation Synchrotron Radiation Facility SOLEIL Fulltext Access 8 Pages 2006
A molecular dynamics study of the pentacyclo-undecane cage amino acid tripeptide Fulltext Access 8 Pages 2006
Kinetic study of the reaction H2O2+HâH2O+OH by ab initio and density functional theory calculations Fulltext Access 8 Pages 2006
Ab initio modelling of crosslinking in polymers. A case of chains with furan rings Fulltext Access 8 Pages 2006
Investigation of the complexation reaction between 2-diethylaminomethyl-4-methylphenol and ZnCl2. Reaction mechanism and solvent effects Fulltext Access 8 Pages 2006
Study of static dipole polarizabilities, dipole moments, and chemical hardness for linear CH3-(CC)n-X (X=H, F, Cl, Br, and NO2 and n=1-4) molecules Fulltext Access 8 Pages 2006
A DFT based assessment of coordination modes of the bis(1-methyl-2-imidazolyl)glyoxal ligand in mononuclear and dinuclear complexes Fulltext Access 8 Pages 2006
Comprehensive DFT and NMR studies on sparteine derivatives substituted in C2 position Fulltext Access 8 Pages 2006
Surface defects characterization in quantum wires by acoustical phonons scattering Fulltext Access 8 Pages 2006
Host-guest inclusion complexes between peracetylated β-cyclodextrin and diphenyl(4-phenylphenyl)phosphine: Computational studies Fulltext Access 8 Pages 2006