Relative energies of C2O2H2 isomers and their ionized counterparts: possibility of bond stretch isomerism Fulltext Access 9 Pages 2005
Effect of postdeposition annealing on the thermal stability and structural characteristics of sputtered HfO2 films on Si (1Â 0Â 0) Fulltext Access 9 Pages 2005
Solid-state NMR characterization of cross-linking in EPDM/PP blends from 1H-13C polarization transfer dynamics Fulltext Access 9 Pages 2005
DRAMAtic transforms in magic angle spinning recoupling NMR: The Bessel function pathway Fulltext Access 9 Pages 2005
Thermal maturity of type II kerogen from the New Albany Shale assessed by 13C CP/MAS NMR Fulltext Access 9 Pages 2005
The role of carbon in the nitridic high performance ceramics in the system Si-B-N-C Fulltext Access 9 Pages 2005
A multinuclear solid state NMR study of the sol-gel formation of amorphous Nb2O5-SiO2 materials Fulltext Access 9 Pages 2005
Orientational deconvolution of two-dimensional static disorder by a Tikhonov regularized method for 2H solid state NMR of nano-tubular-oriented structures Fulltext Access 9 Pages 2005
Calculation of bridging oxygen O17 quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation Fulltext Access 9 Pages 2005
Semi-empirical studies of alkaline metals-fullerene MxC60, M@C60 interactions Fulltext Access 9 Pages 2005
Theoretical study of the reactivity of X(3P) (X=Ge, Sn, Pb) with N2O(X1Σ) Fulltext Access 9 Pages 2005
Conformational and dynamical properties of the niruriside in aqueous solution: a molecular dynamics approach Fulltext Access 9 Pages 2005
DFT calculation on 204 polychlorinated biphenyls: their thermodynamic function and implication of Cl substitute position Fulltext Access 9 Pages 2005
Theoretical probe on the structure and properties of CnN2n (n=2-5) clusters Fulltext Access 9 Pages 2005
A theoretical study of an expanding monomer and an oxirane Part 2: Oxirane and copolymer reactions Fulltext Access 9 Pages 2005
Theoretical study of two-photon absorption properties of a series of tetra-paracyclophane derivatives Fulltext Access 9 Pages 2005
Antimalarial drugs based on artemisinin: DFT calculations on the principal reactions Fulltext Access 9 Pages 2005
Theoretical predictions of the impact of the trisubstituted pyrophosphate internucleotide bond on B DNA fragments Fulltext Access 9 Pages 2005
Molecular orbital study of bond-valence sum rule for hydrogen bond systems using Lewis-electron pair theory Fulltext Access 9 Pages 2005
Ab initio studies of acid-base reactions in the substituted 4-nitropyridine N-oxide systems Fulltext Access 9 Pages 2005
On the optical properties of thiophene oligomers: configuration interaction study on their ground (S0) and first singlet excited (S1) states Fulltext Access 9 Pages 2005
Crystalline silicon nitride passivating the Si(1Â 1Â 1) surface: A study of the Au growth mode Fulltext Access 9 Pages 2005
Temperature-dependent intermixing of ultrathin Co films grown on Cu(1Â 0Â 0) Fulltext Access 9 Pages 2005
The nucleation sites of Ag clusters grown by vapor deposition on a TiO2(1Â 1Â 0)-1Â ÃÂ 1 surface Fulltext Access 9 Pages 2005
High resolution electron energy loss spectroscopy study of clean, air-exposed and methanol-dosed Ge(1Â 0Â 0) surface Fulltext Access 9 Pages 2005
Molecular growth and sub-molecular resolution of a thin multilayer of PTCDA on Ag(1Â 1Â 0) observed by scanning tunneling microscopy Fulltext Access 9 Pages 2005
Interaction of cobalt with the Si(1Â 0Â 0)2Â ÃÂ 1 surface studied by photoelectron spectroscopy Fulltext Access 9 Pages 2005
Nanoscale ion-beam mixing of Ti/Si interfaces: An X-ray photoelectron spectroscopy and factor analysis study Fulltext Access 9 Pages 2005
Structural transition of pentacene monolayer on Ga bilayer: From brick-wall structure to herringbone pattern of molecular dimers Fulltext Access 9 Pages 2005
A theoretical analysis of the TiO2/Sn doped (1Â 1Â 0) surface properties Fulltext Access 9 Pages 2005
Electronic modifications and surface reactivity of an ion bombarded graphite surface Fulltext Access 9 Pages 2005
Dimer complex UV absorption spectra of some nitrogen heterocycles molecules from atom monopole-dipole interaction model Fulltext Access 9 Pages 2005
Quantum chemical calculations of coupled vibrations of adsorbates: A comparative study of CO/Cu(1Â 1Â 0) and O/diamond (1Â 0Â 0) Fulltext Access 9 Pages 2005
Alloy formation of ultrathin indium and silver layers on W(1Â 1Â 0): A photoemission study Fulltext Access 9 Pages 2005
Physico-chemical and X-ray optical characterizations of a Mo/Si multilayer interferential mirror upon annealing Fulltext Access 9 Pages 2005
Formation of epitaxial oxide nanodots on oxide substrate: Cu2O on SrTiO3(1Â 0Â 0) Fulltext Access 9 Pages 2005
Photoelectron spectroscopy study of Ga1âxMnxAs(0Â 0Â 1) surface oxide and low temperature cleaning Fulltext Access 9 Pages 2005
Conformations and controlled manipulation of a long molecular wire on Cu(1Â 1Â 1) Fulltext Access 9 Pages 2005
Rapid degradation of alkanethiol-based self-assembled monolayers on gold in ambient laboratory conditions Fulltext Access 9 Pages 2005
Density functional study of Aun (n = 3-5) clusters on relaxed graphite surfaces Fulltext Access 9 Pages 2005
Effect of copper atoms on the adsorption of ethyl xanthate on a sphalerite surface Fulltext Access 9 Pages 2005
The Mg-NC stretching vibronic bands of the MgNC AË2Î -XË2Σ+ transition Fulltext Access 9 Pages 2005
Fourier transform absorption spectra of H218O and H217O in the 3ν + δ and 4ν polyad region Fulltext Access 9 Pages 2005
High-resolution ro-vibrational spectroscopy of HDO in the region of 8900-9600Â cmâ1 Fulltext Access 9 Pages 2005
High-resolution Fourier transform spectrum of H2S in the region of the second hexade Fulltext Access 9 Pages 2005
High-resolution Fourier transform spectroscopy of the CaO A1Σ+ â X1Σ+ transition: New insights into perturbations by the a3Î 0+ and A1Î states Fulltext Access 9 Pages 2005
Born-Oppenheimer breakdown effects and hyperfine structure in the rotational spectra of SbF and SbCl Fulltext Access 9 Pages 2005
Absorption profiles of HCl for the JÂ =Â 1-0 rotational transition: Foreign-gas effects measured for N2, O2, and Ar Fulltext Access 9 Pages 2005
Water vapour line assignments in the 9250-26Â 000Â cmâ1 frequency range Fulltext Access 9 Pages 2005
Line profile study by diode laser spectroscopy in the 12CH4ν2 + ν4 band Fulltext Access 9 Pages 2005
Systematic analysis of the Fourier transform spectrum of 13CH3OH between 400 and 950Â cmâ1 Fulltext Access 9 Pages 2005
Rotational spectra, nuclear quadrupole hyperfine tensors, and conformational structures of the mustard gas simulent 2-chloroethyl ethyl sulfide Fulltext Access 9 Pages 2005
Speed of sound, isentropic compressibility and refractive index of binary mixtures of alkyl ethanoates with chloroalkanes at 303.15 K Fulltext Access 9 Pages 2005
The reactivity and microscopic polarity studies in the sodium dodecyl sulfate based reversed micellar system Fulltext Access 9 Pages 2005
Investigation of the vapor-liquid equilibrium and supercritical phase of pure methane via computer simulations Fulltext Access 9 Pages 2005
Cooperative and molecular dynamics of alcohol/water mixtures: the view of dielectric spectroscopy Fulltext Access 9 Pages 2005
NMR and viscosity B coefficients for spherical nonelectrolytes in nonaqueous solvents Fulltext Access 9 Pages 2005
Atomic quadrupolar effect in intermolecular electrostatic interactions of chloroalkanes: the cases of chloroform and dichloromethane Fulltext Access 9 Pages 2005
Dielectric spectroscopy of micelle hydration and dynamics in aqueous ionic surfactant solutions Fulltext Access 9 Pages 2005
Molecular hydrodynamics for electro-osmosis in clays: from Kubo to Smoluchowski Fulltext Access 9 Pages 2005
MD simulation of crystal growth of NaCl from its supersaturated aqueous solution Fulltext Access 9 Pages 2005
Apparent molar volumes of divalent transition metal perchlorates and chlorides in N,N-dimethylacetamide Fulltext Access 9 Pages 2005
Theoretical study on insertion of silylenoid H2SiLiF into X-H bonds (X=CH3, SiH3, NH2, PH2, OH, SH and F) Fulltext Access 9 Pages 2005
An ab initio study of the alpha-fluorination effects on phosphatase inhibitors Fulltext Access 9 Pages 2005
Calculations on solvents and co-solvents of single-wall carbon nanotubes: Cyclopyranoses Fulltext Access 9 Pages 2005
Solvent-mediated intermolecular bonds: cation-cation and anion-anion interactions in solution showing the signature of chemical bonds Fulltext Access 9 Pages 2005
On the position of the nitrogen 2p energy level in endohedral N@C60 (Ih) Fulltext Access 9 Pages 2005
Conformational study of 'Cis and trans' N-formyl-N-methyl-l-glycine-Nâ²-amide and N-acetyl-N-methyl-l-glycine-Nâ²-methylamide. An ab-initio and DFT study Fulltext Access 9 Pages 2005
Quantum investigation on the mechanism of isomerization of 1-butylene catalyzed by Rh-complex Fulltext Access 9 Pages 2005
Electronic effects on 1H-azepines valance tautomerization: an ab initio comparative study Fulltext Access 9 Pages 2005
The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase Fulltext Access 9 Pages 2005
Estimation of n-octanol/water partition coefficients (Kow) of all PCB congeners by density functional theory Fulltext Access 9 Pages 2005
A quantitative structure-activity relationship investigation into agonist binding at GABAC receptors Fulltext Access 9 Pages 2005
Chemical transfer energetics of the -CH2- group in aqueous glycerol: Solvent effect on hydrophobic hydration and its three-dimensional structure Fulltext Access 9 Pages 2005
Conformational investigation of N,Nâ²-propylene bis(benzohydroxamamide), its oxotechnetium(v) and oxorhenium(v) complexes and determination of their reaction energies Fulltext Access 9 Pages 2005
Revision of the K2 33Πg and 43Σg+ states: new vibrational numberings and new potential functions Fulltext Access 9 Pages 2005
Diode-laser measurements and calculations of N2-broadening coefficients in the ν7 band of ethylene Fulltext Access 9 Pages 2005
High-resolution study of the ν1 + ν2 and ν2 + ν3 strongly interacting bands of D2Se Fulltext Access 9 Pages 2005
Gas phase electronic spectrum of the HSCCS radical by laser-induced fluorescence spectroscopy Fulltext Access 9 Pages 2005
Spectroscopy of XY3Z (C3v) molecules: A tensorial formalism adapted to the O (3) â Câv â C3v group chain Fulltext Access 9 Pages 2005