A novel chalcone-analogue as an optical sensor based on ground and excited states intramolecular charge transfer: A combined experimental and theoretical study Fulltext Access 8 Pages 2006
Spectral and structural study of two acceptor-substituted pyridinium-betaines of squaric acid: Promising chromophores for nonlinear optical applications Fulltext Access 8 Pages 2006
Solvation structures of the 18-crown-6 in carbon tetrachloride as studied by Monte-Carlo simulation based on ab initio potential models Fulltext Access 8 Pages 2006
Vapor-liquid equilibrium calculations of pure compounds from a hard-sphere-chain equation of state: The structure effect Fulltext Access 8 Pages 2006
First-principles computation of the anharmonic vibrational spectra of sulfuryl halides SO2X2 (XÂ =Â F, Cl, Br) Fulltext Access 8 Pages 2006
Comparison of TIP5P water model and TIP4P water model in cluster nucleation kinetics study through umbrella sampling and free energy perturbation Fulltext Access 8 Pages 2006
Diffusional behavior of n-paraffins with various chain lengths in urea adduct channels by pulsed field-gradient spin-echo NMR spectroscopy Fulltext Access 8 Pages 2006
Atomic and electronic structures of rubidium adsorption on Si(0Â 0Â 1)(2Â ÃÂ 1) surface: Comparison with Cs/Si(0Â 0Â 1) surface Fulltext Access 8 Pages 2006
Direct ab initio molecular dynamics study on a SN2 reaction OHâ + CH3Cl â CH3OH + Clâ: Effect of non-zero impact parameter on the reaction dynamics Fulltext Access 8 Pages 2006
Spectral investigations of unsymmetrical Ï-donor ethylenedithio-dithiadiselenafulvalene iodomercurate, (EDT-DTDSF)4Hg3I8 Fulltext Access 8 Pages 2006
Growth-dependent optical properties of 3,4,9,10-perylenetetracarboxylicacid-dianhydride (PTCDA) films on Ag(1Â 1Â 1) Fulltext Access 8 Pages 2006
Ultrafast relaxation and exciton-exciton annihilation in PTCDA thin films at high excitation densities Fulltext Access 8 Pages 2006
Chemical and structural effects on the electronic transport in organic single crystals Fulltext Access 8 Pages 2006
Oxygen effects on the interfacial electronic structure of titanyl phthalocyanine film: p-Type doping, band bending and Fermi level alignment Fulltext Access 8 Pages 2006
Quantitative analysis of photoelectron angular distribution of single-domain organic monolayer film: NTCDA on GeS(0Â 0Â 1) Fulltext Access 8 Pages 2006
Charge and energy transfer by solitons in low-dimensional nanosystems with helical structure Fulltext Access 8 Pages 2006
In situ measurements of oligoaniline conductance: Linking electrochemistry and molecular electronics Fulltext Access 8 Pages 2006
Mixing of electronic states in molybdenum complexes involved in nitrogen activation Fulltext Access 8 Pages 2006
A model for electrochemical electron transfer with strong electronic coupling Fulltext Access 8 Pages 2006
Angular variation of time-of-flight of neutral clusters released from Rydberg Matter: Primary and secondary Coulomb explosion processes Fulltext Access 8 Pages 2006
Optimal control theory with continuously distributed target states: An application to NaK Fulltext Access 8 Pages 2006
Effect of the competition between relaxation and core hole decay on the Auger-photoelectron coincidence spectroscopy (APECS) spectrum of Ni metal Fulltext Access 8 Pages 2006
Combined X-ray-electron imaging techniques: Limitations on lateral resolution Fulltext Access 8 Pages 2006
Transition from the radiationless resonant Raman scattering to the normal Auger decay in a charge transfer system Fulltext Access 8 Pages 2006
Theory of recoil effects of elastically scattered electrons and of photoelectrons Fulltext Access 8 Pages 2006
Simulation of NEXAFS spectra of a photo-reactive copolymer with considerably large monomer units: An ab initio molecular orbital study Fulltext Access 8 Pages 2006
Coulomb correlation energy versus covalence in transition-metal compounds Fulltext Access 8 Pages 2006
Theoretical interpretation of the infrared lineshape of liquid and gaseous acetic acid Fulltext Access 8 Pages 2006
Elastic scattering of low-energy electrons by N2 including the effect of target electronic correlation Fulltext Access 8 Pages 2006
Photochemical reactions of electron-deficient olefins with N,N,Nâ²,Nâ²-tetramethylbenzidine via photoinduced electron-transfer Fulltext Access 8 Pages 2006
Photoelectron spectroscopy of trisubstituted benzenes: Dichloroiodobenzenes Fulltext Access 8 Pages 2006
XAFS characterization of La1âxSrxMnO3±δ catalysts prepared by Pechini's method Fulltext Access 8 Pages 2006
Nuclear reactivity indices in the context of spin polarized density functional theory Fulltext Access 8 Pages 2006
Electron gas-density functional calculations of the repulsive potentials between noble gas atoms and noble metal surfaces Fulltext Access 8 Pages 2006
Bond centred functions in relativistic and non-relativistic calculations for diatomics Fulltext Access 8 Pages 2006
The effect of constraints on the initial steps of adsorption of nitrogen atoms on the silicon surface as modeled by the cluster [Si9H12Â +Â N] Fulltext Access 8 Pages 2006
Primary reaction dynamics of halorhodopsin, observed by sub-picosecond IR - vibrational spectroscopy Fulltext Access 8 Pages 2006
Ultrafast spectroscopy of a photoswitchable 30-amino acid de novo synthesized peptide Fulltext Access 8 Pages 2006
Description of multidimensional tunnelling with the help of coupled coherent states guided by classical Hamiltonians with quantum corrections Fulltext Access 8 Pages 2006
Using the quantized mean-field method to model Joule heating in a short nano-conductor Fulltext Access 8 Pages 2006
Amphiphilic aggregation in hydrogen bonding liquids: Dynamic and equilibrium properties Fulltext Access 8 Pages 2006
Dynamics of secondary and tertiary structure relaxation of a cyclic penta-peptide: Time-resolved FTIR studies Fulltext Access 8 Pages 2006
Synthesis, structure and nonlinear optical properties of two new one and two-branch two-photon polymerization initiators Fulltext Access 8 Pages 2006
Vibrational spectroscopic and theoretical study of 3,5-dimethyl-1-thiocarboxamide pyrazole (L) and the complexes Co2L2Cl4, Cu2L2Cl4 and Cu2L2Br2 Fulltext Access 8 Pages 2006
An analytic description of the influence of rf-magnetic fields on radical pair reactions in a strong static field Fulltext Access 8 Pages 2006
Calculation of equilibrium and transport properties using modified hard-core potential models Fulltext Access 8 Pages 2006
DFT calculation of molecular structure and vibrational spectra of the phosphorus-containing G1â² generation dendrimer with terminal aldehyde groups Fulltext Access 8 Pages 2006
Optical study of the metal-insulator phase transition in β-(EDT-TTF-I2)2(Pb5/6â¡1/6I2)3 and β-(EDT-TTF-I2)2(Pb2/3+xAg1/3â2xâ¡xI2)3 one-dimensional organic conductors Fulltext Access 8 Pages 2006
Anharmonic contribution to the static vibrational second hyperpolarizability of linear quadrupolar molecules within the framework VB-2CT and AEEP Fulltext Access 8 Pages 2006
A theoretical study of uranyl solvation: Explicit modelling of the second hydration sphere by quantum mechanical methods Fulltext Access 8 Pages 2006
Sputtered gas-phase dianions detected by high-sensitivity mass spectrometry Fulltext Access 8 Pages 2006
Electrochemical behavior of adrenaline at the carbon atom wire modified electrode Fulltext Access 8 Pages 2006
X-ray diffraction, inelastic neutron scattering (INS) and infrared (IR) studies on 2:1 hexamethylbenzene (HMB)-tetracyanoethylene (TCNE) complex Fulltext Access 8 Pages 2006
Absorption spectra of small silver clusters Agn (n = 4, 6, 8): A TDDFT study Fulltext Access 8 Pages 2006
Stereo-structural and IR-spectral characterization of histidine containing dipeptides by means of solid-state IR-LD spectroscopy and ab initio calculations Fulltext Access 8 Pages 2006
Potentiometric, ESI MS and AM1d studies of lasalocid esters-silver(I) complexes Fulltext Access 8 Pages 2006
The molecular structure and the puckering potential function of silacyclobutane as determined by gas electron diffraction and relaxation constraints from ab initio calculations Fulltext Access 8 Pages 2006
On the intramolecular proton transfer of 3-hydroxyflavone in the first singlet excited state: A theoretical study Fulltext Access 8 Pages 2006
Integral equation theory of hard sphere liquids on two-dimensional cylindrical surfaces Fulltext Access 8 Pages 2006
Attractive halogen-halogen interactions: F3CClâ¯FH and F3CClâ¯FCH3 dimers Fulltext Access 8 Pages 2006
Deuteron NMR spin-lattice relaxation of NH3D+ ions in partially deuterated (NH4)2SnCl6 and NH4ClO4 Fulltext Access 8 Pages 2006
Theoretical study of a neutral, doubly protonated, and doubly deprotonated porphyrin dithiolate used as a molecular switch Fulltext Access 8 Pages 2006
Dependence with the oxidation state of X-ray transition energies, intensities and natural line widths of CrKβ spectra Fulltext Access 8 Pages 2006
Vibronic interactions in the positively charged Ï-conjugated hydrocarbons Fulltext Access 8 Pages 2006
Sodium and potassium salts of dichloroisocyanuric acid and their hydrates as antimicrobials agents studied by 35Cl-NQR spectroscopy and DFT calculations Fulltext Access 8 Pages 2006
Theoretical investigation of DNA oligomer systems. Modification of the hydrogen atoms transfer in a base pair due to time-dependent interaction with stacked base pairs Fulltext Access 8 Pages 2006
Calculation of hydrogen's thermal conductivity at moderate and high densities Fulltext Access 8 Pages 2006
A quantum chemical ab initio study of the polymerization to polyhydridophosphazenes Fulltext Access 8 Pages 2006
1H NMR Dynamic study of thermal Z/E isomerization of 5-substituted 2-alkylidene-4-oxothiazolidine derivatives: Barriers to rotation about CC bond Fulltext Access 8 Pages 2006
The impact of symmetric modes on intramolecular electron transfer: A semi-classical approach Fulltext Access 8 Pages 2006
Application of time-resolved near-infrared spectroscopy (TRNIR) to the metal-to-ligand charge transfer (MLCT) excited state(s) of Os(phen)32+ Fulltext Access 8 Pages 2006
Verification of theoretical models of chemical exchange reactions on the basis of quasiclassical trajectory calculations Fulltext Access 8 Pages 2006
Electrochemical characteristics of copolymers electrochemically synthesized from N-methylpyrrole and 3,4-ethylenedioxythiophene on steel electrodes: Comparison with homopolymers Fulltext Access 8 Pages 2006
Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols Fulltext Access 8 Pages 2006
A thermodynamic study of the amphiphilic phenothiazine drug thioridazine hydrochloride in water/ethanol solvent Fulltext Access 8 Pages 2006
Concerted transfer and transfer direction of three protons in the protonated amino-acid dimers Fulltext Access 8 Pages 2006