STARTMAS: A MAS-based method for acquiring isotropic NMR spectra of spin IÂ =Â 3/2 nuclei in real time Fulltext Access 7 Pages 2006
Room temperature infrared-laser-induced upconversion in Nd3+ doped Ta2O5 waveguides Fulltext Access 7 Pages 2006
Rate coefficients for the relaxation of OH (v = 1) by O2 at temperatures from 204-371 K and by N2O from 243-372 K Fulltext Access 7 Pages 2006
Substituent and solvent effects on the UV/vis absorption spectra of 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones Fulltext Access 7 Pages 2006
A matrix-free laser desorption method for production of nucleobase clusters and their hydrates Fulltext Access 7 Pages 2006
Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen-Baerends-type functionals Fulltext Access 7 Pages 2006
Interactions between xenon and phospholipid bicelles studied by 2H/129Xe/131Xe NMR and optical pumping of nuclear spins Fulltext Access 7 Pages 2006
Hardness and softness kernels, and related indices in the spin polarized version of density functional theory Fulltext Access 7 Pages 2006
Detection of spectral inhomogeneities of mesoscopic thiacyanine J aggregates in solution by the apparent CD spectral measurement Fulltext Access 7 Pages 2006
Theoretical CASPT2 study of the excited state double proton transfer reaction in the 7-azaindole dimer Fulltext Access 7 Pages 2006
A theoretical study of α- and β-d-glucopyranose conformations by the density functional theory Fulltext Access 7 Pages 2006
Theoretical predictions for occurrence of charge transfer complex within the two synthesized bichromophores considering the role of their spacers in interactions with the Ï-orbitals of the redox centers Fulltext Access 7 Pages 2006
Geminate recombination in the presence of scavengers: Breakdown of the superposition approximation Fulltext Access 7 Pages 2006
Hemithioindigo-based photoswitches as ultrafast light trigger in chromopeptides Fulltext Access 7 Pages 2006
Theoretical mechanisms and kinetics of the hydrogen abstraction reaction of acetone by chlorine radical Fulltext Access 7 Pages 2006
Interaction of a long molecular wire with a nanostructured surface: Violet Landers on Cu(2Â 1Â 1) Fulltext Access 7 Pages 2006
Explaining the sequence of protonation affinities of cytosine with QTAIM Fulltext Access 7 Pages 2006
Improved methods for mapped grids: Applied to highly excited vibrational states of diatomic molecules Fulltext Access 7 Pages 2006
Analysis of Floquet formulation of time-dependent density-functional theory Fulltext Access 7 Pages 2006
Density-functional theoretical study on hydrated DNA duplex: Effect of hydrating water molecules on HOMO distribution in DNA Fulltext Access 7 Pages 2006
Spectral properties of bipyridyl ligands by time-dependent density functional theory Fulltext Access 7 Pages 2006
Theoretical study of proton transfer reactions of halosulfonic acids with ammonia in hydrated clusters Fulltext Access 7 Pages 2006
A theoretical ab initio study of [n.n]paracyclophane complexes with cations Fulltext Access 7 Pages 2006
Fluorescence resonance energy transfer induced by conjugation of metalloproteins to nanoparticles Fulltext Access 7 Pages 2006
What role do oxonium ions and oxonium ylides play in the ZSM-5 catalysed methanol-to-olefin process? Fulltext Access 7 Pages 2006
Tunneling dynamics in a perturbed triple-well potential: Enhancement versus quenching of tunneling Fulltext Access 7 Pages 2006
The 12B2, 12B1, 12A1, 12A2, and 32Aâ²(22B2) states of the 1,1-dichloromethene ion studied using multiconfiguration second-order perturbation theory Fulltext Access 7 Pages 2006
A computational study of the interaction of light with silver nanowires of different eccentricity Fulltext Access 7 Pages 2006
External electric field effects on fluorescence of perylene doped in a polymer film Fulltext Access 7 Pages 2006
The role of charge-enhanced C-Hâ¯O interactions in gel-like mixtures prepared from ionic liquids and tungsten(VI) oxide nanoparticles Fulltext Access 7 Pages 2006
Direct growth of the multi-walled carbon nanotubes as a tool to detect ammonia at room temperature Fulltext Access 7 Pages 2006
Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile Fulltext Access 7 Pages 2006
The effect of 'hot' electrons on the heterogeneous adiabatic charge transfer reactions Fulltext Access 7 Pages 2006
An effective temperature approach for molecular dynamics simulations of quantum solids Fulltext Access 7 Pages 2006
UV-induced photochemistry of methyl coumalate (methyl 2-pyrone-5-carboxylate) isolated in low-temperature inert matrices Fulltext Access 7 Pages 2006
ClONO and BrONO loss mechanisms in the presence of NO2: A quantum-mechanical study Fulltext Access 7 Pages 2006
Efficient coating of N-doped carbon nanotubes with polystyrene using atomic transfer radical polymerization Fulltext Access 7 Pages 2006
An isodesmic reaction based approach to aromaticity of a large spectrum of molecules Fulltext Access 7 Pages 2006
The importance of water clusters (H2O)n (n = 2, â¦Â , 4) in the reaction of Criegee intermediate with water in the atmosphere Fulltext Access 7 Pages 2006
The hypervalent PF4H species dimer: A system with double blue-shifted P-Hâ¯F hydrogen bonding? Fulltext Access 7 Pages 2006
Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods Fulltext Access 7 Pages 2006
Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ Fulltext Access 7 Pages 2006
Conformational changes of the electrostatic potential of biphenyl: A theoretical study Fulltext Access 7 Pages 2006
Theoretical investigation of the mechanism of the reaction IO + NO â I + NO2 Fulltext Access 7 Pages 2006
Spectroscopy and photophysics of flavin-related compounds: 5-deaza-riboflavin Fulltext Access 7 Pages 2006
Self-assembly of metallosupramolecules directed by (N-H)2â¯SCN-M (M=Co, Ni), C-Hâ¯Ï and Ï-Ï synthons Fulltext Access 7 Pages 2006
COâ¦H-C interactions as packing motifs in crystals. Part 1. Structure and conformation of N-(methyl)-benzyl-3-spiro-cycloalkylopyrrolidine-2,5-diones Fulltext Access 7 Pages 2006
X-ray, NMR and DFT studies of the complex of 1,4-dimethylpiperazine mono-betaine with p-hydroxybenzoic acid Fulltext Access 7 Pages 2006
Conformation and interactions of 4-(pyridinium-1-yl)-phenolate betaine-dye and its cation in the crystalline state Fulltext Access 7 Pages 2006
Phase transition and intramolecular hydrogen bonding in nitro derivatives of ortho-hydroxy acetophenones Fulltext Access 7 Pages 2006
Computational study of bonding trends in the metalloactinyl series EThM and MThMâ² (E = Nâ, O, F+; M, Mâ²Â = Irâ, Pt, Au+) Fulltext Access 7 Pages 2006
Second sphere coordination complexes via hydrogen bonding: Synthesis, spectroscopic characterisation of [trans-Co(en)2Cl2]CdX4 (X=Br or I) and single crystal X-ray structure determination of [trans-Co(en)2Cl2]CdBr4 Fulltext Access 7 Pages 2006
High-pressure studies of SrNi3(P2O7)2 pyrophosphate by Raman spectroscopy and X-ray diffraction Fulltext Access 7 Pages 2006
Synthesis, spectroscopic and structural investigation of ZnI2(nicotinamide)2, ZnI2(isonicotinamide)2 and [Zn(H2O)2(picolinamide)2]I2 Fulltext Access 7 Pages 2006
1-(4-Dimethylaminobenzyl)-2-(4-dimethylaminophenyl)-benzimidazole: Synthesis, X-ray crystallography and density functional theory calculations Fulltext Access 7 Pages 2006
Spectroscopic and PM5 studies of a new Schiff base of Gossypol with 4â²-aminobenzo-15-crown-5 in solution Fulltext Access 7 Pages 2006
Kinetics and mechanism of the reaction between 2,3,4,5,6-pentafluorophenylacetonitrile and guanidine-like bases and the structure of the products Fulltext Access 7 Pages 2006
The influence of an N-substituent in the indoline fragment of pyrano-pyridine spiropyran salts on their crystalline structure and photochromic properties Fulltext Access 7 Pages 2006
Syntheses, crystal structures and luminescent properties of two one-dimensional coordination polymers [CuX(dmpzm)]n (X=CN, NCS; dmpzm=bis(3,5-dimethylpyrazolyl)methane) Fulltext Access 7 Pages 2006
Syntheses, crystal structures and magnetic properties of three copper(II) coordination polymers with the flexible ligand 1,2-bis(1,2,4-triazol-1-yl)ethane or 1,2-bis(imidazol-1-yl)ethane Fulltext Access 7 Pages 2006
Second-sphere coordination in non-spherical anion binding: Synthesis, characterization and X-ray structure of cis-diazidobis(ethylenediamine)cobalt(III) 2-chloro,5-nitrobenzenesulphonate monohydrate Fulltext Access 7 Pages 2006
Experimental and theoretical study of the electronic structure of methyl chloroformate and methyl cyanoformate Fulltext Access 7 Pages 2006
Quantum mechanical study of the proton transfer via a peptide bond in the novel proton translocation pathway of cytochrome c oxidase Fulltext Access 7 Pages 2006
Disentangling the complex line profiles in the Cl 2p photoelectron spectra of Cl2 Fulltext Access 7 Pages 2006
An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan Fulltext Access 7 Pages 2006
Performance of various density functionals for the hydrogen bonds in DNA base pairs Fulltext Access 7 Pages 2006
Quantum chemical study of biradical decay channels in cytidine nucleosides Fulltext Access 7 Pages 2006
Cooperative relaxation of the metastable states in the photomagnetic octacyanotungstate CsI[{CoII(3-CN-py)2}{WV(CN)8}] · H2O Fulltext Access 7 Pages 2006
The photophysics of some UV-MALDI matrices studied by using spectroscopic, photoacoustic and luminescence techniques Fulltext Access 7 Pages 2006
H-bonding assisted intramolecular charge transfer in 1-aminopyrene derivatives Fulltext Access 7 Pages 2006
Quantum chemical topology description of the hydrogen transfer between the ethynyl radical and ammonia (C2HÂ +Â NH3) - The electron localization function study Fulltext Access 7 Pages 2006
Second-order integrators for Langevin equations with holonomic constraints Fulltext Access 7 Pages 2006
Electron binding energies of water clusters: Implications for the electronic properties of liquid water Fulltext Access 7 Pages 2006
Laser-induced fluorescence spectra of tetracene complexes with Ne, H2O, D2O inside He droplets Fulltext Access 7 Pages 2006
A theoretical investigation of the activation of propane by a rhodium catalyst Fulltext Access 7 Pages 2006
The structure of p-chlorophenol and barrier to internal OH rotation in the S1-state Fulltext Access 7 Pages 2006
Energy level reordering and stability of MPb12 clusters: An interplay between geometry and electronic structure Fulltext Access 7 Pages 2006
The influence of the desorption barrier on the transport of molecules through the external surface of nanoporous crystals Fulltext Access 7 Pages 2006
Coulombic couplings between pigments in the major light-harvesting complex LHC II calculated by the transition density cube method Fulltext Access 7 Pages 2006
Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory Fulltext Access 7 Pages 2006
A multicanonical ab initio molecular dynamics method: Application to conformation sampling of alanine tripeptide Fulltext Access 7 Pages 2006
Direct growth of carbon nanotube junctions by a two-step chemical vapor deposition Fulltext Access 7 Pages 2006
The influence of water on the dispersion of vanadia supported on silica SBA-15 Fulltext Access 7 Pages 2006
Electronic states and potential energy curves of InN2, In2N, and their ions Fulltext Access 7 Pages 2006
Can Hâ¦Ï, Ïâ¦H+â¦Ï and Ïâ¦H+â¦Ï interactions be classified as H-bonded? Fulltext Access 7 Pages 2006