Interpolation density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn-Sham density functional algorithms Fulltext Access 6 Pages 2006
Density-to-potential map in time-independent excited-state density-functional theory Fulltext Access 6 Pages 2006
Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior Fulltext Access 6 Pages 2006
Infrared photodissociation spectroscopy of [Al(NH3)n]+ (n = 1-5): Solvation structures and insertion reactions of Al+ into NH3 Fulltext Access 6 Pages 2006
A simple classical approach for the melting temperature of inert-gas nanoparticles Fulltext Access 6 Pages 2006
Dependence of the distributions of kinetic energies of products on photoionization energy in the photodissociation of ethene at 157Â nm Fulltext Access 6 Pages 2006
The structure of antimalarial dispiro-1,2,4-trioxolanes: A density functional approach Fulltext Access 6 Pages 2006
Bifunctional acid-base catalyzed reactions in zeolites from the HSAB viewpoint Fulltext Access 6 Pages 2006
The vibronic effects in the excited 11Eu state of (CO)4 dianion in terms of time dependent (TD) density functional theory: The resonance and pre-resonance Raman studies Fulltext Access 6 Pages 2006
First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron Fulltext Access 6 Pages 2006
Torsional potential of Ï-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential Fulltext Access 6 Pages 2006
Ab initio quantum chemical investigation of several isomers of anionic Si6 Fulltext Access 6 Pages 2006
Time-resolved Fourier transform infrared emission spectroscopy of H3+ molecular ion Fulltext Access 6 Pages 2006
Contribution of two-photon and excited state absorption in 'axial-bonding' type hybrid porphyrin arrays under resonant electronic excitation Fulltext Access 6 Pages 2006
Vibrational relaxation in ionic liquids and ionic liquid reverse micelles Fulltext Access 6 Pages 2006
Relativistic density-functional study on the dehydrogenation reactivity of PtMCH2+(M=Cu,Ag,Au,Pt) toward NH3 Fulltext Access 6 Pages 2006
Multiple pathways in the photodynamics of a polar Ï-bond: A case study of silaethylene Fulltext Access 6 Pages 2006
Dynamics of dopant product formation in the nanosecond irradiation of doped PMMA at 248 and 193Â nm: Temporal evolution of temperature and viscosity Fulltext Access 6 Pages 2006
Optical and electron paramagnetic resonance studies of the lowest excited triplet states of 1-phenyl-4-(4-pyridyl)butadiyne and its protonated cation Fulltext Access 6 Pages 2006
Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy Fulltext Access 6 Pages 2006
The effects of various alcohols on the secondary structural integrity of melittin, TH-10Aox, and Tc1 by molecular dynamics simulations Fulltext Access 6 Pages 2006
Investigation of threshold laser intensities for melting and evaporation of spherical and spheroidal nanoparticles in media by short laser pulses Fulltext Access 6 Pages 2006
Characterization of core-shell type and alloy Ag/Au bimetallic clusters by using extended X-ray absorption fine structure spectroscopy Fulltext Access 6 Pages 2006
Probing Dyson orbitals with Green's Function theory and Electron Momentum Spectroscopy Fulltext Access 6 Pages 2006
Theoretical study of the hydroboration reaction of disilenes with borane Fulltext Access 6 Pages 2006
Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system Fulltext Access 6 Pages 2006
Density functional theory calculation of electron spectra of formaldehyde Fulltext Access 6 Pages 2006
Density-functional calculations on DNA-DNA, PNA-DNA and PNA-PNA double strands Fulltext Access 6 Pages 2006
Thermo-mechanical properties of tri-functionally crosslinked liquid single crystal elastomers Fulltext Access 6 Pages 2006
Influence of mesoscopic ordering on the photoexcitation transfer dynamics in supramolecular assemblies of oligo-p-phenylenevinylene Fulltext Access 6 Pages 2006
Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical units Fulltext Access 6 Pages 2006
A correlation functional for use with exact exchange in Kohn-Sham density functional theory Fulltext Access 6 Pages 2006
Raman scattering study for heat-treated carbon nanotubes: The origin of â1855Â cmâ1 Raman band Fulltext Access 6 Pages 2006
Direct observation of molecularly-aligned molecules in the second physisorbed layer-CO/Ag(1Â 1Â 0) Fulltext Access 6 Pages 2006
Synthesis, crystal structure, magnetic study on a two-dimensional polynuclear complex [Ni(μ1,3-SCN)2(μ-mpyo)]n Fulltext Access 6 Pages 2006
A theoretical study on the behaviour of a neutral 2-(amino)-1-cyclopentene-1-dithiocarboxylate compound: Rotamers and hydrogen transfer effects Fulltext Access 6 Pages 2006
Electronic structures and hydrogenation of a chiral single-wall (6,4) carbon nanotube: A density functional theory study Fulltext Access 6 Pages 2006
g Tensor computation of the thiopheno-1,3,2-dithiazolyl radical by the coupled-perturbed Kohn-Sham hybrid density functional method Fulltext Access 6 Pages 2006
Theoretical study of a hybrid type dumbbell-like fullerene dimer C60CC70 Fulltext Access 6 Pages 2006
Formation mechanism, structural characterization, optical properties and photocatalytic activity of hierarchically arranged sisal-like ZnO architectures Fulltext Access 6 Pages 2006
Sub-5-fs spectroscopy of a thiophene derivative with a quinoid structure Fulltext Access 6 Pages 2006
Lattice vibration spectra and thermal properties of SrWO4 single crystal Fulltext Access 6 Pages 2006
First coupling between a LINAC and FT-IR spectroscopy: The aqueous ferrocyanide system Fulltext Access 6 Pages 2006
Collision-energy-resolved angular distribution of Penning electrons for N2-Heâ(23S) Fulltext Access 6 Pages 2006
Linestrength of oxygen's atmospheric transitions from absorption data. I. The A, B, and γ bands Fulltext Access 6 Pages 2006
Coexistence of metastable nitric acid dihydrates: A molecular level contribution to understanding the formation of polar stratospheric clouds crystals Fulltext Access 6 Pages 2006
Measurement of magnetic field effects on radical recombination reactions using triplet-triplet energy transfer Fulltext Access 6 Pages 2006
Electronic properties of Cs-atom doped aluminum and silicon clusters: AlnCsm and SinCsm Fulltext Access 6 Pages 2006
A coupled cluster study of the IR active bending vibrations of C2n chains (n = 2-5) in their 3Σg- electronic ground states Fulltext Access 6 Pages 2006
Upconversion rate in Nd-doped Ta2O5 waveguides and influence on the cw laser performance Fulltext Access 6 Pages 2006
Quantum chemical analysis of the excited state dynamics of hydrated electrons Fulltext Access 6 Pages 2006
Infrared spectroscopy of Ne-12C18O2 and Xe-12C18O2: Change in the CO2 intramolecular potential by formation of rare gas-CO2 complexes Fulltext Access 6 Pages 2006
Thermodynamic properties of benzene adsorbed in activated carbons and multi-walled carbon nanotubes Fulltext Access 6 Pages 2006
OPBE: A promising density functional for the calculation of nuclear shielding constants Fulltext Access 6 Pages 2006
Structure and characterisation of [Pt(Me2pipdt)2][Pt(mnt)2]2 and its unusual magnetic properties associated with a non-regular one-dimensional [Pt(mnt)2] stack Fulltext Access 6 Pages 2006
Conical intersection in a bilirubin model - A possible pathway for phototherapy of neonatal jaundice Fulltext Access 6 Pages 2006
Ab initio study on the kinetics and mechanisms of the formation of Agn (n = 2-6) clusters Fulltext Access 6 Pages 2006
Detachment of vertically aligned single-walled carbon nanotube films from substrates and their re-attachment to arbitrary surfaces Fulltext Access 6 Pages 2006
Orientation dependence of diffraction intensities from helical structures Fulltext Access 6 Pages 2006
The state space model of vibrational energy flow: An experimental test using SEP spectra of jet-cooled thiophosgene Fulltext Access 6 Pages 2006
A molecular beam scattering study of weakly bound complexes: the potential energy surfaces for the C2H4-Ne, -Ar and -Kr systems Fulltext Access 6 Pages 2006
Correlation of electronic structures and crystal structures with photocatalytic properties of undoped, N-doped and I-doped TiO2 Fulltext Access 6 Pages 2006
Physical and chemical origin of size-dependent spontaneous interfacial alloying of core-shell nanostructures Fulltext Access 6 Pages 2006
Coherent states/density functional theory approach to molecular dynamics Fulltext Access 6 Pages 2006
Ribbonlike nanostructures from stiff polyanions and short cationic chains Fulltext Access 6 Pages 2006
Gas phase ion formation from a liquid beam of arginine in aqueous solution by IR multiphoton excitation Fulltext Access 6 Pages 2006
Important role of molecular permanent dipoles of the Alq3/Al interface studied from first-principles Fulltext Access 6 Pages 2006
Experimental and computational study on the thermochemistry of the isomers of iodoaniline and diiodoaniline Fulltext Access 6 Pages 2006
High photocatalytic activity of monolayer nanocoatings prepared from non-crystalline titanium oxide sol nanoparticles Fulltext Access 6 Pages 2006
Dissociation of energy-selected c-C3H6S+ studied with threshold photoelectron-photoion coincidence experiments and calculations Fulltext Access 6 Pages 2006
Effect of cation-Ï interaction on NMR: A theoretical investigation on complexes of Li+, Na+, Be2+, and Mg2+ with aromatics Fulltext Access 6 Pages 2006
Study on the structure of Bayer liquor with spectroscopy and MD simulation Fulltext Access 6 Pages 2006
Perturbation theory of the spatial confinement effects in the Rydberg HeH molecule Fulltext Access 6 Pages 2006
Gerade Rydberg states of Xe2 probed by laser spectroscopy in the afterglow of a Xe microplasma: Ωgâa3Σu+(1u,Ou-) transitions in the near-infrared (675-800 nm) Fulltext Access 6 Pages 2006
Hydride bonding - Ab initio studies of BeH2â¦Li+, BeH2â¦Na+ and BeH2â¦Mg2+ model systems Fulltext Access 6 Pages 2006
Theoretical characterization of aflatoxins and their phototoxic reactions Fulltext Access 6 Pages 2006
Investigation on the low energy conformational surface of tabun to probe the role of its different conformers on biological activity Fulltext Access 6 Pages 2006