Excited state relaxation properties of donor-acceptor-bithiophene and related compounds Fulltext Access 7 Pages 2005
A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene Fulltext Access 7 Pages 2005
A variational solution of the time-dependent Schrodinger equation by a restricted superposition of frozen Gaussian wavepackets Fulltext Access 7 Pages 2005
Interplay between hydrophilic and hydrophobic interactions for deciding the molecular orientation in Langmuir-Blodgett film deposition Fulltext Access 7 Pages 2005
Decoupling of the molecular spin-state and the crystallographic phase in the spin-crossover complex [Fe(ptz)6](BF4)2 studied by Raman spectroscopy Fulltext Access 7 Pages 2005
Density functional computational thermochemistry: Accurate determination of the enthalpy of formation of perfluoropropane from DFT and ab initio calculations on isodesmic reactions Fulltext Access 7 Pages 2005
Photodissociation dynamics from quantum-classical density matrix calculations Fulltext Access 7 Pages 2005
MP2 static longitudinal (hyper)polarizabilities of polydifluoroacetylene Fulltext Access 7 Pages 2005
Density narrowing effect in the collisional cluster scattering of the light by gases Fulltext Access 7 Pages 2005
The structure of Watson-Crick DNA base pairs obtained by MP2 optimization Fulltext Access 7 Pages 2005
A DFT and ab initio direct dynamics study on the hydrogen abstract reaction of H3BNH3 â H2 + H2BNH2 Fulltext Access 7 Pages 2005
Reaction velocity control by manipulating the momentum of a nuclear wavepacket with phase-sensitive optimal control theory Fulltext Access 7 Pages 2005
Growth and photoluminescence of SnO2 nanostructures synthesized by Au-Ag alloying catalyst assisted carbothermal evaporation Fulltext Access 7 Pages 2005
A concerted mechanism of proton transfer in green fluorescent protein. A theoretical study Fulltext Access 7 Pages 2005
Theoretical study of silicon-oxygen-sulfur oligomers (SiOS)n (n = 1-6) Fulltext Access 7 Pages 2005
Low-dimensional lattice diffusion in solids investigated by nuclear spin echo measurements Fulltext Access 7 Pages 2005
g-Tensor calculations of bicyclic 1,3,2-dithiazolyl radicals using the coupled-perturbed Kohn-Sham UB1LYP and UPBE0 hybrid density functionals Fulltext Access 7 Pages 2005
Spectroscopic characterizations of the mixed Langmuir-Blodgett (LB) films of 2,2â²-biquinoline molecules: Evidence of dimer formation Fulltext Access 7 Pages 2005
Quantum chemical computation of the spectroscopic constants of the XË(1Aâ²),aË(3Aâ³)andAË(1Aâ³) states of CBrCl and its heat of formation Fulltext Access 7 Pages 2005
Accuracy and sensitivity of determining molecular orientation at interfaces using sum frequency generation vibrational spectroscopy Fulltext Access 7 Pages 2005
Electronic spectroscopy of anthracene molecules trapped in helium nanodroplets Fulltext Access 7 Pages 2005
Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon Fulltext Access 7 Pages 2005
Synthesis and optical properties of single and bicrystalline ZnS nanoribbons Fulltext Access 7 Pages 2005
Effects of the fixed end in single-molecule imaging techniques: A replica-exchange molecular dynamics simulation study Fulltext Access 7 Pages 2005
Coherent-states dynamics of the H+ + C2H2 reaction at ELab = 30 eV: A complete electron nuclear dynamics investigation Fulltext Access 7 Pages 2005
Spectroscopic signatures of nonrigidity: Algebraic analyses of infrared and Raman transitions in nonrigid species Fulltext Access 7 Pages 2005
The prediction of Raman spectra of platinum(II) anticancer drugs by density functional theory Fulltext Access 7 Pages 2005
Photoionization dynamics of an aqueous iodide solution: the temperature dependence Fulltext Access 7 Pages 2005
Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations: vibrationally excited states of HD+ Fulltext Access 7 Pages 2005
Water molecular arrangement at air/water interfaces probed by atomic force microscopy Fulltext Access 7 Pages 2005
Time resolved fluorescence study of ketocyanine dye-β cyclodextrin interactions in aqueous and non-aqueous media Fulltext Access 7 Pages 2005
EPR examination of Zn2+ and Cu2+ effect on free radicals in DOPA-melanin-netilmicin complexes Fulltext Access 7 Pages 2005
Effects of an amphiphilic perfluoro-carboxylate on the J-aggregates of a long-chain merocyanine with chlorine substituent in the mixed monolayers and their mixed Langmuir-Blodgett films Fulltext Access 7 Pages 2005
Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis Fulltext Access 7 Pages 2005
Study of energy transfer from 7-amino coumarin donors to rhodamine 6G acceptor in non-aqueous reverse micelles Fulltext Access 7 Pages 2005
Effect of perfluorination on the charge-transport properties of organic semiconductors: density functional theory study of perfluorinated pentacene and sexithiophene Fulltext Access 7 Pages 2005
Systematic inclusion of defects in pure carbon single-wall nanotubes and their effect on the Raman D-band Fulltext Access 7 Pages 2005
DFT theoretical studies of UV-Vis spectra and solvent effects in olefin polymerization catalysts Fulltext Access 7 Pages 2005
A CRDS approach to gas phase equilibrium constants: the case of N2O4 â 2NO2 at 283 K Fulltext Access 7 Pages 2005
Metastable fractions and dissociations energies for fullerene ions Cn+, 42 ⩽ n ⩽ 70 Fulltext Access 7 Pages 2005
Spectroscopic studies of complexation of p-phenylenediamine with micelles and reverse micelles of Tweens Fulltext Access 7 Pages 2005
Shape transitions induced by mechanical external stretching of grafted self-attractive wormlike chains Fulltext Access 7 Pages 2005
Polarizability and second hyperpolarizability of open-shell Ï-conjugated compounds from spin projection method calculations Fulltext Access 7 Pages 2005
Ab initio study of the electronic spectrum of the heptacyanovanadate(III) complex Fulltext Access 7 Pages 2005
Linear regression correction to first principle theoretical calculations - Improved descriptors and enlarged training set Fulltext Access 7 Pages 2005
Very high sensitivity CW-cavity ring down spectroscopy: Application to the a1Îg(0)-X3Σg-(1) O2 band near 1.58 μm Fulltext Access 7 Pages 2005
Dissociative ionization of the nucleosides thymidine and uridine by electron impact Fulltext Access 7 Pages 2005
AIM and NBO analyses of N-N rotational barrier in monocyclic nitrosamine compounds Fulltext Access 7 Pages 2005
Extinction and orientational dependence of electron diffraction from single-walled carbon nanotubes Fulltext Access 7 Pages 2005
Enhancement of hydrogen storage capacity of carbon nanotubes via spill-over from vanadium and palladium nanoparticles Fulltext Access 7 Pages 2005
Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method Fulltext Access 7 Pages 2005
Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers Fulltext Access 7 Pages 2005
Transmission of asymmetric barrier in terms of Siegert pseudostates: Resonances and non-resonance background, S-matrix residues, partial widths Fulltext Access 7 Pages 2005
Generation and observation of CHF2, CF2, and CF3 in a CF4/He microwave discharge system: A mass spectrometric method Fulltext Access 7 Pages 2005
Direct detection of chlorosilylene and time resolved study of some of its reactions in the gas-phase using a new photochemical precursor Fulltext Access 7 Pages 2005
Characterization of thin multi-walled carbon nanotubes synthesized by catalytic chemical vapor deposition Fulltext Access 7 Pages 2005
Hot-wire chemical vapor deposition of crystalline tungsten oxide nanoparticles at high density Fulltext Access 7 Pages 2005
Indications for unequal rates of ion-molecular charge transfer reaction for biphenyl radical anion and cation from MARY and OD ESR spectra Fulltext Access 7 Pages 2005
Fast internal conversion in 1-(dimethylamino)naphthalene: Effects of methoxy substitution on the naphthalene ring Fulltext Access 7 Pages 2005
Renner-Teller interactions coupled to large spin-orbit splittings: The BrCN+ case Fulltext Access 7 Pages 2005
The influence of relativistic effects on the ionization spectra of the alkali iodides Fulltext Access 7 Pages 2005
Pyrolytic synthesis of long strands of large diameter single-walled carbon nanotubes at atmospheric pressure in the absence of sulphur and hydrogen Fulltext Access 7 Pages 2005
Photodissociation of water in crystalline ice: A molecular dynamics study Fulltext Access 7 Pages 2005
Low-lying singlet states of carotenoids having 8-13 conjugated double bonds as determined by electronic absorption spectroscopy Fulltext Access 7 Pages 2005
Hydrogen bond-like equatorial C-Hâ¯O interactions in aqueous 1,3-dioxane: A combined high-pressure infrared and Raman spectroscopy study Fulltext Access 7 Pages 2005
Pulse-assisted homonuclear dipolar recoupling of half-integer quadrupolar spins in magic-angle spinning NMR Fulltext Access 7 Pages 2005
Depletion of conduction band electrons in TiO2 by water chemisorption - IR spectroscopic studies of the independence of Ti-OH frequencies on electron concentration Fulltext Access 7 Pages 2005
Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH3O with NO2 Fulltext Access 7 Pages 2005
Reactivity of a gas/metal/metal-oxide three-phase boundary: CO oxidation at the Pt(1 1 1)-c(4 Ã 2)-2CO/α-PtO2 phase boundary Fulltext Access 7 Pages 2005
Relativistic configuration interaction and coupled cluster methods using four-component spinors: Magnetic shielding constants of HX and CH3X (XÂ =Â F, Cl, Br, I) Fulltext Access 7 Pages 2005
Excitation energy dependence of excited states dynamics in all-trans-carotenes determined by femtosecond absorption and fluorescence spectroscopy Fulltext Access 7 Pages 2005
Population dynamics of vibrational modes in stilbene-3 upon photoexcitation to the first excited state Fulltext Access 7 Pages 2005
Characterization of the binding interactions between a unique class of modified purines and the natural nucleobases Fulltext Access 7 Pages 2005
Peptide bond formation activated by the interplay of Lewis and Brønsted catalysts Fulltext Access 7 Pages 2005
Investigation of the effect of fluoride ions introduction on structural, OHâ content and up-conversion luminescence properties in Er3+-doped heavy metal oxide glasses Fulltext Access 7 Pages 2005
Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20-C86 fullerene isomers Fulltext Access 7 Pages 2005
Electronic structures and the stabilities of metastable states in [Ru(CN)5NO]2â: A theoretical study Fulltext Access 7 Pages 2005
Photodissociation pathways and dissociation energy of C-Br bond of n-C4H9Br determined using velocity map imaging Fulltext Access 7 Pages 2005
A comparative study of the vibrational corrections for the dynamic electric properties of the LiF molecule using numerical and perturbation methods Fulltext Access 7 Pages 2005
Dimerization of eosin on nanostructured gold surfaces: Size regime dependence of the small metallic particles Fulltext Access 7 Pages 2005
Dual-level direct dynamics studies on the reactions of OH radicals with SiH3CH3 and SiH4 Fulltext Access 7 Pages 2005