A theoretical study of potassium cation binding to prolylglycine (PG) and glycylproline (GP) dipeptide Fulltext Access 10 Pages 2005
QSAR study on N-containing corrosion inhibitors: Quantum chemical approach assisted by topological index Fulltext Access 10 Pages 2005
A Gaussian-3 investigation on the stabilities and bonding of the nine N10 clusters Fulltext Access 10 Pages 2005
Restricted rotation in six-membered cyclic nitrosamine compounds: an ab initio and DFT study and NBO analysis Fulltext Access 10 Pages 2005
Ab initio MO computation of the hydration effect on the ionization potential of sodium pyrenesulfonate Fulltext Access 10 Pages 2005
Theoretical study of borazine and its fluoroderivatives: aromaticity and cation-Ï, anion-Ï interaction Fulltext Access 10 Pages 2005
Ab initio study of singlet-triplet energy separations in C2HXSi silylenes (X=H, F, Cl and Br) Fulltext Access 10 Pages 2005
The identification and quantification of highly stable 'common hairpin' in the dynamic process of co-transcriptional mRNA folding Fulltext Access 10 Pages 2005
An ab initio and DFT comparative study of electronic effects on spin multiplicities and structures of X-C2N carbenes Fulltext Access 10 Pages 2005
Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine Fulltext Access 10 Pages 2005
Molecular volume calculation using AM1 semi-empirical method toward diffusion coefficients and electrophoretic mobility estimates in aqueous solution Fulltext Access 10 Pages 2005
Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site Fulltext Access 10 Pages 2005
Non-convertional hydrogen bonding interaction of BH3NH3 complexes: a comparative theoretical study Fulltext Access 10 Pages 2005
Quantitative structure-property relationship study of GC retention indices for PCDFs by DFT and relative position of chlorine substitution Fulltext Access 10 Pages 2005
Computational experiment on hydroformylation and hydrogenation of ethyne catalyzed by Rh complex: a competitive study Fulltext Access 10 Pages 2005
Structural properties and electron transfer reactivity of NX3/NX3+ (X=H, F) coupling systems Fulltext Access 10 Pages 2005
Conformation and function of N-hydroxy-glyphosate and N-amino-glyphosate: a comparative study using ab initio MO theory Fulltext Access 10 Pages 2005
Ingoing and outgoing waves in the non-relativistic theory of photoionization Fulltext Access 10 Pages 2005
Determination of line strengths for selected transitions in the v2 band relative to the v1 and v5 bands of H2CO Fulltext Access 10 Pages 2005
Relativistic energies and transition probabilities for some highly excited levels in singly ionized indium Fulltext Access 10 Pages 2005
Sizing of spheroidal and cylindrical particles in a binary mixture by measurement of scattered light intensity: application of neural networks Fulltext Access 10 Pages 2005
Numerical study of heat transfer in an optically thick semi-transparent spherical porous medium Fulltext Access 10 Pages 2005
Sulphur hexafluoride (SF6): comparison of FTIR-measurements at three sites and determination of its trend in the northern hemisphere Fulltext Access 10 Pages 2005
The mean probability of photon capture of resonance radiation in atomic absorption spectroscopy Fulltext Access 10 Pages 2005
Monte Carlo simulation of radiative transfer in scattering, emitting, absorbing slab with gradient index Fulltext Access 10 Pages 2005
Modeling the radiative properties of semitransparent wafers with rough surfaces and thin-film coatings Fulltext Access 10 Pages 2005
Comparison between performances of Monte Carlo method and method of lines solution of discrete ordinates method Fulltext Access 10 Pages 2005
An ab initio (RHF) and DFT-B3LYP level spectroscopic studies of BrCCCN and the analysis of atomic polar tensors Fulltext Access 10 Pages 2005
Comparative study on effects of bridging and terminal ligands on magnetic exchange interaction in [(NH3)5Cr((μ-X)Cr(NH3)4L]n+ (X=O, OH; L=OH, OH2, NH3; n=4, 5): density functional theory study Fulltext Access 10 Pages 2005
Study of relationship of atomic orbital hybridization with bonding using hybridization displacement charge: optimal hybridization principle Fulltext Access 10 Pages 2005
Resonance stabilization and gas phase protonation in phosphorus ylides: probing through MO and DFT computations Fulltext Access 10 Pages 2005
A G3(MP2) study on the concerted cycloaddition reactions between ethylene and azines as well as other related heterocyclic systems Fulltext Access 10 Pages 2005
Three-dimensional quantitative structure-activity relationship study for analogues of TQXs using CoMFA and CoMSIA Fulltext Access 10 Pages 2005
Formaldehyde decomposition through profiles of global reactivity indices Fulltext Access 10 Pages 2005
Laser spectroscopy of the A[16.4]8.5-X7.5, A[16.4]8.5-Y[0.15]8.5, and A[16.4]8.5-Z[0.85]7.5 transitions of dysprosium monochloride Fulltext Access 10 Pages 2005
C-H functionalisation through carbene and fluorocarbene insertion-ab initio and DFT investigations Fulltext Access 10 Pages 2005
Lineshape parameters for water vapor in the 3.2-17.76 μm region for atmospheric applications Fulltext Access 10 Pages 2005
A sensitivity study on spectroscopic parameter accuracies for a mm/sub-mm limb sounder instrument Fulltext Access 10 Pages 2005
Rotational spectroscopy of the first excited state of the acetylenic C-H stretch of 3-fluoropropyne performed by infrared-Fourier transform microwave-microwave triple-resonance spectroscopy Fulltext Access 10 Pages 2005
Fourier transform emission spectroscopy of the TiF radical in the 407Â nm region Fulltext Access 10 Pages 2005
Line parameters of HDO from high-resolution Fourier transform spectroscopy in the 11Â 500-23Â 000Â cmâ1 spectral region Fulltext Access 10 Pages 2005
The isotopic dependence of axes switching in thiophosgene induced by AË1A2(nÏâ)âXË1A1 electronic excitation Fulltext Access 10 Pages 2005
Accurate rotational spectroscopy of sulfur dioxide, SO2, in its ground vibrational and first excited bending states, v2Â =Â 0, 1, up to 2Â THz Fulltext Access 10 Pages 2005
Effects of the spectral inhomogeneity on the optical properties in the four-wave mixing signal Fulltext Access 10 Pages 2005
A theoretical study of an expanding monomer and an oxirane Part 1: Expanding monomer reactions Fulltext Access 10 Pages 2005
High resolution study of the six lowest doubly excited vibrational states of PH2D Fulltext Access 10 Pages 2005
The Lamb-dip spectrum of the J + 1 â J (J = 0, 1, 3-8) transitions of H13CN: The nuclear hyperfine structure due to H, 13C, and 14N Fulltext Access 10 Pages 2005
Solubility of crystalline nonelectrolyte solutes in organic solvents: mathematical correlation of 3-nitrobenzoic acid solubilities with the Abraham general solvation model Fulltext Access 10 Pages 2005
(p,Ï,T) and (ps,Ïs,Ts) properties, and apparent molar volumes VÏ of CaCl2 (aq) at T=298.15 to 398.15 K and at pressures up to p=60 MPa Fulltext Access 10 Pages 2005
Densities, speeds of sound, isentropic compressibilities, refractive indices and viscosities of binary mixtures of tetrahydrofuran with hydrocarbons at 303.15 K Fulltext Access 10 Pages 2005
Viscosity of binary mixtures of 1-alkanol+cyclohexane, 2-alkanol+cyclohexane and 1-alkanol+methylcyclohexane at 303.15 K Fulltext Access 10 Pages 2005
Ion association and solvation of perchlorate salts in N,N-dimethylformamide and N,N-dimethylacetamide Fulltext Access 10 Pages 2005
Supramolecular assemblies in liquids: structure, thermodynamics, and macroscopic properties Fulltext Access 10 Pages 2005
Effect of the (K+, CLâ) ions on the order parameters and on the Lorentz-Lorenz relation in the isobutyric acid-water critical mixture Fulltext Access 10 Pages 2005
Structures and properties of cytosine-BX3 (X=F, Cl) complexes: an investigation with DFT and MP2 methods Fulltext Access 10 Pages 2005
An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases Fulltext Access 10 Pages 2005
Quantitative aquatic toxicity prediction: using group contribution and classification methods on polar and non-polar narcotics Fulltext Access 10 Pages 2005
Study of the hydrogen bonding interaction of 1:1 complexes of serine with formamide using density functional theory Fulltext Access 10 Pages 2005
The legacy of the past, the reality of the present and the hopes of the future Fulltext Access 10 Pages 2005
Conformational population distribution of acetylcholine, nicotine and muscarine in vacuum and solution Fulltext Access 10 Pages 2005
A theoretical study on molecular structure of Eu(III)-salicylate complexes in aqueous system Fulltext Access 11 Pages 2005
The multi-channel reaction of CH3S+3O2: Thermochemistry and kinetic barriers Fulltext Access 11 Pages 2005
Theoretical characterization of two reaction pathways for the intramolecular cyclization of 2-(3-benzylaminopropanoylamino)benzamide Fulltext Access 11 Pages 2005
Multiplicity vs. stability in C2HP carbenes and their halogenated analogues: an ab initio and DFT study Fulltext Access 11 Pages 2005
Data array acquisition and joint processing in local plasma spectroscopy Fulltext Access 11 Pages 2005
Transition state characteristics of planar singlet 2,4,6,8-cyclononatetraenylidenes and its halo derivatives, via ab initio Fulltext Access 11 Pages 2005
Investigation on the aromaticity of 1,3,4-thiadiazole-2-thione and its oxygen analogs including their tautomeric forms Fulltext Access 11 Pages 2005
Pseudo-pentacoordination in silylcarbamates: structure-based prediction of silylating power Fulltext Access 11 Pages 2005
Estimating enthalpies of formation of monoalkenes by the bonding orbital-connecting matrix of molecular graphics and the steric effect of the cis/trans configuration Fulltext Access 11 Pages 2005
Hydrogen abstraction from dimethyl ether (DME) and dimethyl sulfide (DMS) by OH radical: a computational study Fulltext Access 11 Pages 2005
On the interplay between inner and outer Krylov spaces applied to large matrix diagonalization algorithms Fulltext Access 11 Pages 2005
A theoretical conformational study of R-(â)-Deprenyl, a selective MAO-B inhibitor with potential anti-aging effects: an ab initio multi-dimensional conformational analysis Fulltext Access 11 Pages 2005
Intramolecular dative bonds involving boron with oxygen and nitrogen in boronic acids and esters: a computational study Fulltext Access 11 Pages 2005
Trans-ethylphosphine and selected deuterated isotopomers: prediction of infrared spectra and potential energy distribution determination Fulltext Access 11 Pages 2005
Conformational analysis of small peptides of the type Ac-X-NHMe, where X=Gly, Ala, Aib and Cage Fulltext Access 11 Pages 2005
Ab initio study of the structures and dynamic stereochemistry of biaryls Fulltext Access 11 Pages 2005
Reaction mechanism of decomposition system of m-pyridyl radical: A theoretical investigation Fulltext Access 11 Pages 2005
Semi-empirical study of two-color fluorescent dyes based on 3-hydroxychromone Fulltext Access 11 Pages 2005
Solvent-assisted catalysis mechanism on Keto-enol tautomerism of cyameluric acid Fulltext Access 11 Pages 2005
Erratum to 'Molecular electrostatic potentials and electron densities in nitrocubanes C8H8âα(NO2)α (α=1-8): ab initio and density functional study' Fulltext Access 11 Pages 2005
The anomeric effect in substituted cyclohexanes. II. The role of hyperconjugative interactions and steric effect in 1,4-disubstituted cyclohexanes Fulltext Access 11 Pages 2005
A potential route to the formation of alkylidene ligand from two mutually cis alkene ligands: a DFT study Fulltext Access 11 Pages 2005