Extrapolating potential energy surfaces by scaling electron correlation at a single geometry Fulltext Access 6 Pages 2006
Vibrational behavior of tetrahedral d0 oxo-compounds: A theoretical study Fulltext Access 6 Pages 2006
Reaction of the ground-state Al(2P) with silane: Examination of the potential energy surfaces for complexation, insertion and interconversion Fulltext Access 6 Pages 2006
Microsolvation of the chlorine oxide anion and chlorine oxide radical: Structures and energetics of the ClOâ · (H2O)n and ClO · (H2O)nn = 1-4 clusters Fulltext Access 6 Pages 2006
The vibrational spectra of vinylphosphine revisited: Infrared and theoretical studies from CCSD(T) and DFT anharmonic potential Fulltext Access 6 Pages 2006
The functional design of the rotary enzyme ATP synthase is consistent with maximum entropy production Fulltext Access 6 Pages 2006
Stability limit of highly charged C60 cations produced with an intense long-wavelength laser pulse: Calculation of electronic structures by DFT and wavepacket simulation Fulltext Access 6 Pages 2006
Three-photon absorption of a new series of halogenated fluorene derivatives Fulltext Access 6 Pages 2006
Molecular dynamics of solid furosemide (4-chloro-2-furfurylamino-5-sulfamoyl-benzoic acid) studied by NMR and DFT methods Fulltext Access 6 Pages 2006
The hyperfine structure of sugars investigated by microwave spectroscopy and quantum chemical calculations Fulltext Access 6 Pages 2006
Chirped modulation of molecular vibration in quinoidal thiophene after sub-5Â fs excitation Fulltext Access 6 Pages 2006
Characterization of doping levels in heteronuclear, gas-phase, van der Waals clusters and their energy absorption from an intense optical field Fulltext Access 6 Pages 2006
A detailed experimental investigation of the KMMÂ +Â KMNÂ +Â KNN Auger electron spectrum of 111Cd from the EC-decay of 111In Fulltext Access 6 Pages 2006
Effect of broadband amplified spontaneous emission on absorption measurements in phase-shift off-axis cavity enhanced absorption spectroscopy Fulltext Access 6 Pages 2006
Transition states and charge analyses along the IRC for the singlet chlorocarbenes insertions into C-H bond of alkanes Fulltext Access 6 Pages 2006
Role of polyols (erythritol, xylitol and sorbitol) on the structural stabilization of collagen Fulltext Access 6 Pages 2006
Resonant neutral-particle emission after collisions of electrons with base-stacked oligonucleotide cations in a storage ring Fulltext Access 6 Pages 2006
Application of fragment molecular orbital scheme to silicon-containing systems Fulltext Access 6 Pages 2006
Vibronic effects on resonant electron conduction through single molecule junctions Fulltext Access 6 Pages 2006
Enhanced nucleation, smoothness and conformality of ultrananocrystalline diamond (UNCD) ultrathin films via tungsten interlayers Fulltext Access 6 Pages 2006
Resonance Raman study of the solvation of p-nitroaniline in supercritical water Fulltext Access 6 Pages 2006
A computer simulation study of the ordered phases of some mesogenic fullerene derivatives Fulltext Access 6 Pages 2006
Solid state effects in the NEXAFS spectra of alkane-based van der Waals crystals: Breakdown of molecular model Fulltext Access 6 Pages 2006
Thickness dependence of the surface plasmon dispersion in ultrathin aluminum films on silicon Fulltext Access 6 Pages 2006
Valence band studies of the formation of ultrathin pure silicon nitride films on Si(1 0 0) Fulltext Access 6 Pages 2006
Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(1 1 1) surface Fulltext Access 6 Pages 2006
Sol-gel growth of Gd2MoO6:Eu3+ nanocrystalline layers on SiO2 spheres (SiO2@Gd2MoO6:Eu3+) and their luminescent properties Fulltext Access 6 Pages 2006
Growth and vibrational properties of ultra-thin Cr2O3 films grown on Cr(110) studied by RAIRS Fulltext Access 6 Pages 2006
Perturbation of Ge(1 1 1) and Si(1 1 1)â3α-Sn surfaces by adsorption of dopants Fulltext Access 6 Pages 2006
Structural analysis of Si(1 1 1)-â21 Ã â21-Ag surface by reflection high-energy positron diffraction Fulltext Access 6 Pages 2006
Structural relaxation of formic acid and its interaction with water and Xe at cryogenic temperatures Fulltext Access 6 Pages 2006
Growth of In nanocrystallite arrays on the Si(1Â 0Â 0)-c(4Â ÃÂ 12)-Al surface Fulltext Access 6 Pages 2006
Bond polarization and image-potential screening in adsorbed C6F6 on Cu(1Â 1Â 1) Fulltext Access 6 Pages 2006
Preparation of a nanopatterned surface of bonded silicon wafers using electrochemical thinning and chemical etching: A scanning tunnel microscopy investigation Fulltext Access 6 Pages 2006
XPS study of Eu(III) coordination compounds: Core levels binding energies in solid mixed-oxo-compounds EumXxOy Fulltext Access 6 Pages 2006
A traceable quantification procedure for a multi-mode X-ray photoelectron spectrometer Fulltext Access 6 Pages 2006
Erratum to “Theoretical investigation of the energy resolution of an ideal hemispherical deflector analyzer and its dependence on the distance from the focal plane” [J. Electron. Spectrosc. Relat. Phenom. 152 (2006) 67-77] Fulltext Access 6 Pages 2006
Comparison of the background corrected valence band XPS spectra of Fe and Co aluminides and silicides with their electronic structures Fulltext Access 6 Pages 2006
Study of the order-disorder transition and martensitic transformation in a Cu-Al-Be alloy by EELS Fulltext Access 6 Pages 2006
Relationship between electronic and crystal structure in Cu-Ni-Co-Mn-O spinels Fulltext Access 6 Pages 2006
Chaotic motion in bending induced intramolecular transition: A case study of HCN, HNC and the transition state Fulltext Access 6 Pages 2006
Modelling interactions between Loop1 of Fasciculin2 (Fas2) and Torpedo californica acetylcholinesterase (TcAChE) Fulltext Access 6 Pages 2006
pH dependent surface enhanced Raman study of Phe + Ag complex and DFT calculations for spectral analysis Fulltext Access 6 Pages 2006
Decorating carbon nanotubes with nanostructured nickel particles via chemical methods Fulltext Access 6 Pages 2006
Excitation energy migration between elongated fluorophores in uniaxially oriented polyvinyl alcohol films Fulltext Access 6 Pages 2006
X-ray powder diffraction and LIESST-effect of the spin transition material [Fe(bpp)2](NCS)2 · 2H2O Fulltext Access 6 Pages 2006
The oxidation pathways of Ti+ by acetaldehyde in the gas phase: A density functional theory investigation Fulltext Access 6 Pages 2006
Theoretical study of carbon dioxide-carbon monoxide conversion by La+, Hf+ and Ta+ Fulltext Access 6 Pages 2006
Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the Iâ(H2O)6 cluster Fulltext Access 6 Pages 2006
End-on versus side-on coordination of dinitrogen to titanium-benzene complex Fulltext Access 6 Pages 2006
Singlet-triplet separation in BN and C2: Simple yet exceptional systems for advanced correlated methods Fulltext Access 6 Pages 2006
Direct quantum dynamics using variational multi-configuration Gaussian wavepackets Fulltext Access 6 Pages 2006
Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis Fulltext Access 6 Pages 2006
Influence of nuclear fluctuations on the NMR parameters of bullvalene: A Feynman path integral - Ab initio study Fulltext Access 6 Pages 2006
Density functional theory study of the B10, B10- and B10+ clusters and their sandwich-type metal compounds Fulltext Access 6 Pages 2006
Gaussian basis sets of 5 zeta valence quality for correlated wave functions Fulltext Access 6 Pages 2006
Origin of chiral discrimination by a two-dimensionally chiral self-assembled monolayer: A quantum chemical study Fulltext Access 6 Pages 2006
Rapid synthesis of small silver nanocubes by mediating polyol reduction with a trace amount of sodium sulfide or sodium hydrosulfide Fulltext Access 6 Pages 2006
Control of multiwall carbon nanotubes dispersion in polyamide6 matrix: An assessment through electrical conductivity Fulltext Access 6 Pages 2006
The amorphous analogs of the crystalline monohydrate of HCl: Structures and spectra Fulltext Access 6 Pages 2006
Infrared spectrum of 2-hydroxyphenoxyl radical and photoisomerization between trans and cis 2-hydroxyphenyl nitrites Fulltext Access 6 Pages 2006
Positron annihilation studies on the phase transition of benzene and reactivity of nitrobenzene in confined framework of ZSM-5 zeolite Fulltext Access 6 Pages 2006
Theoretical study of the reactivity of 4d transition metal ions with N2O Fulltext Access 6 Pages 2006
Theoretical study of intermolecular spin alignments through hydrogen bonding of the carboxy group Fulltext Access 6 Pages 2006
Application of the linear/exponential hybrid force field scaling scheme to the bond length alternation modes of polyacetylene Fulltext Access 6 Pages 2006
Theoretical study of the ionic hydrogen bond in the isolated proton-bound dimer of cytosine Fulltext Access 6 Pages 2006
Ultrafast charge transfer and solvation of DNA minor groove binder: Hoechst 33258 in restricted environments Fulltext Access 6 Pages 2006
Destabilization of adsorbed CO on the Pd(1Â 1Â 1) surface by subsurface carbon: Density functional studies Fulltext Access 6 Pages 2006
First-principles calculations of the far-infrared absorption spectrum of 4â²-dimethylamino-N-methyl-4-stilbazolium tosylate Fulltext Access 6 Pages 2006
Ultrafast dynamics of vibrational N-H stretching excitations in the 7-azaindole dimer Fulltext Access 6 Pages 2006
Coupling between C-D and CO motions using dual-frequency 2D IR photon echo spectroscopy Fulltext Access 6 Pages 2006
Energetic, structural, and kinetic characterization of the hydrogen abstraction reaction N(4S) + CH4 â NH(X3Σâ) + CH3 Fulltext Access 6 Pages 2006
Evidence for electric field dependent dissociation of exciplexes in electron donor-acceptor organic solid films Fulltext Access 6 Pages 2006
The effect of pressure on charge-enhanced C-Hâ¯O interactions in aqueous triethylamine hydrochloride probed by high pressure Raman spectroscopy Fulltext Access 6 Pages 2006
Oxygen influence on the dissociative chemisorption of methane on nickel: A quantum chemical cluster model study Fulltext Access 6 Pages 2006
3D-magnetic ordering of Co4+ dimers in a new Co3+,4+ oxychloride: Neutron diffraction analysis and DFT calculations Fulltext Access 6 Pages 2006
Theoretical survey of the potential energy surface of Ni+Â +Â acetone reaction Fulltext Access 6 Pages 2006
Transition probabilities and spectroscopic properties of the low-lying states of GeC molecule Fulltext Access 6 Pages 2006
The single excitation perturbation expansion theory based on the locally projected molecular orbitals for molecular interaction: Comparison with the counterpoise corrected energy Fulltext Access 6 Pages 2006