Dynamics of the quantum Duffing oscillator in the driving induced bistable regime Fulltext Access 9 Pages 2006
On the computation of imaginary-time correlation functions beyond the âβ limit Fulltext Access 9 Pages 2006
Photophysical properties of trans-3-(4-monomethylamino-phenyl)-acrylonitrile: Evidence of twisted intramolecular charge transfer (TICT) process Fulltext Access 9 Pages 2006
Calculation of electronic circular dichroism spectra by rotating wave approximation Fulltext Access 9 Pages 2006
A computational study on the enhanced stabilization of aminophenol derivatives by internal hydrogen bonding Fulltext Access 9 Pages 2006
Investigations of correlation between nitro group charges and C-nitro bond strength, and amino group effects on C-nitro bonds in planar conjugated molecules Fulltext Access 9 Pages 2006
A theoretical study on the strength of two-center three-electron bonds in the NO3 radical adducts of reduced sulfur molecules, H2S, CH3SH, CH3SCH3, and CH3SSCH3 Fulltext Access 9 Pages 2006
Theoretical investigation of hydrogen transfer mechanism in the guanine-cytosine base pair Fulltext Access 9 Pages 2006
On chiral selectivity of enantiomers using a circularly polarized pulsed laser under resonant and off-resonant conditions Fulltext Access 9 Pages 2006
Ab initio study of solvent effects on the acetohydroxamic acid deprotonation processes Fulltext Access 9 Pages 2006
Prediction of the lowest-energy structures of actinide-series metal clusters using Möbius inversion pair potentials Fulltext Access 9 Pages 2006
A theoretical investigation for the reaction of CH3CH2SH with atomic H: Mechanism and kinetics properties Fulltext Access 9 Pages 2006
Single stranded DNA stabilization and assembly of Au nanoparticles of different sizes Fulltext Access 9 Pages 2006
Doping-induced realignment of molecular levels at organic-organic heterojunctions Fulltext Access 9 Pages 2006
Photoinduced electron transfer through hydrogen bonds in a rod-like donor-acceptor molecule: A time-resolved EPR study Fulltext Access 9 Pages 2006
Excitonic and vibronic structure of absorption spectra of Me-PTCDI and PTCDA crystals Fulltext Access 9 Pages 2006
Double optical-IR resonance effect for the single rotational level of the V12K12 vibronic transition of C2H2 Fulltext Access 9 Pages 2006
Excited state proton transfer in 2-hydroxypyridine-ammonia clusters: Theoretical investigation Fulltext Access 9 Pages 2006
Elastic and inelastic scattering in electron momentum spectroscopy of amorphous Ge films Fulltext Access 9 Pages 2006
NEXAFS characterization of DNA components and molecular-orientation of surface-bound DNA oligomers Fulltext Access 9 Pages 2006
Characterization of violet emission from Rb optical pumping cells used in laser-polarized xenon NMR experiments Fulltext Access 9 Pages 2006
Femtosecond CARS on molecules exhibiting ring puckering vibration in gas and liquid phase Fulltext Access 9 Pages 2006
B7- as a novel ligand: Theoretical investigations on structures and chemical bonding of LiB7 and BeB7+ Fulltext Access 9 Pages 2006
Mechanism for OH-initiated photooxidation of naphthalene in the presence of O2 and NOx: A DFT study Fulltext Access 9 Pages 2006
Line-shape analysis of optical spectra in metaphosphate glasses doped with erbium ions Fulltext Access 9 Pages 2006
Excited state properties of novel p- and n-type organic semiconductors with an anthracene unit Fulltext Access 9 Pages 2006
C2H6 scattering from LiF(0Â 0Â 1): Influence of the molecular anisotropy on rainbow scattering in both intensity and speed distributions Fulltext Access 9 Pages 2006
Photoinduced intramolecular charge transfer (ICT) reaction in trans-methyl p-(dimethylamino) cinnamate: A combined fluorescence measurement and quantum chemical calculations Fulltext Access 9 Pages 2006
Characterization of conformers of non-ionized proline on the basis of topological and NBO analyses: Can nitrogen be a donor of hydrogen bond? Fulltext Access 9 Pages 2006
A first principles study of the binding of formic acid in catalase complementing high resolution X-ray structures Fulltext Access 9 Pages 2006
Multidimensional infrared spectroscopy of a peptide intramolecular hydrogen bond Fulltext Access 9 Pages 2006
Correlation of early orientational ordering of engineered λ6-85 structure with kinetics and thermodynamics Fulltext Access 9 Pages 2006
Nonequilibrium molecular dynamics simulation of a photoswitchable peptide Fulltext Access 9 Pages 2006
Nonequilibrium protein folding dynamics: laser-induced pH-jump studies of the helix-coil transition Fulltext Access 9 Pages 2006
Role of the recoil effect in two-center interference in X-ray photoionization Fulltext Access 9 Pages 2006
Free tetra- and hexa-coordinated platinum-cyanide dianions, Pt(CN)42- and Pt(CN)62-: A combined photodetachment photoelectron spectroscopic and theoretical study Fulltext Access 9 Pages 2006
Cleavage of thymine N3-H bonds by low-energy electrons attached to base Ïâ orbitals Fulltext Access 9 Pages 2006
Classical description of the dynamics and time-resolved spectroscopy of nonadiabatic cis-trans photoisomerization Fulltext Access 9 Pages 2006
Vibronic coupling in square planar complexes of palladium(II) and platinum(II) Fulltext Access 9 Pages 2006
First-order correction for bond energy applied to polar molecules: Alkali halides, alkali cyanides, LiCH3, and CH3F Fulltext Access 9 Pages 2006
Reaction of the 2-hydroxy-2-propyl radical with acrylate type molecules in aqueous solution: Radical addition or electron transfer Fulltext Access 9 Pages 2006
The nuclear quadrupole interaction at inequivalent lattice sites in ammonium paramolybdate: A TDPAC study Fulltext Access 9 Pages 2006
Electron momentum spectroscopy study of thiophene: Binding energy spectrum and valence orbital electron density distributions Fulltext Access 9 Pages 2006
A comparative study of YBa2Cu4O8 (Y-124) superconductors prepared by a sol-gel method Fulltext Access 9 Pages 2006
Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds Fulltext Access 9 Pages 2006
Theoretical study of adducts of dimethyl sulfide with hydroperoxyl and hydroxyl radicals Fulltext Access 9 Pages 2006
Biological activity and ESI MS study of oxaalkyl and hydroksyoxaalkyl lasalocid esters Fulltext Access 9 Pages 2006
Synthesis and vibrational spectroscopic studies of isonicotinamide metal(II) halide complexes Fulltext Access 9 Pages 2006
Crystal structure, thermal analysis and spectroscopic properties of Tetrabutylammonium 3,5-bis(dicyanomethylene)-cyclopentane-1,2,4-trionate: An intriguing pseudo-oxocarbon and its zinc(II) complex Fulltext Access 9 Pages 2006
Solid state characterization of chloramphenicol palmitate. Raman spectroscopy applied to pharmaceutical polymorphs Fulltext Access 9 Pages 2006
Derivatives of Δ2-pyrazoline-products of 1,5-diaminotetrazole interaction with chalcone: Molecular structure and spectral properties Fulltext Access 9 Pages 2006
Conformational analysis of the N-terminal sequence Met1-Val60 of the tyrosine hydroxylase Fulltext Access 9 Pages 2006
Metal complexes of a new potentially heptadentate(N7) tripodal Schiff base ligand. Synthesis, NMR studies and ab initio calculations Fulltext Access 9 Pages 2006
Crystal structure, spectroscopy and magnetism of selected (â)sparteine and α-isosparteine tetrahalocuprate salts Fulltext Access 9 Pages 2006
Encapsulation of Prodan in beta-cyclodextrin environments: A critical study via electronic spectroscopy and molecular mechanics Fulltext Access 9 Pages 2006
A study of interaction between hydrogen peroxide and silica gel by FTIR spectroscopy and quantum chemistry Fulltext Access 9 Pages 2006
Stochastic models (cooperative and non-cooperative) for NMR analysis of the hetero-association of aromatic molecules in aqueous solution Fulltext Access 9 Pages 2006
Monte Carlo simulation of the aggregation of rod-flexible triblock copolymers in a thin film Fulltext Access 9 Pages 2006
Spectral, kinetic and polarization characteristics of luminescence of acriflavine in polymeric matrix under pulsed excitation with different durations and intensities Fulltext Access 9 Pages 2006
Influences of the molecule-electrode interface structure on the conducting characteristics of the gold-4,4 bipyridine-gold molecular junction Fulltext Access 9 Pages 2006
A new expression for radial distribution function and infinite shear modulus of Lennard-Jones fluids Fulltext Access 9 Pages 2006
Photoinduced electron transfer in fullerene triads bearing pyrene and fluorene Fulltext Access 9 Pages 2006
The importance of a hot-sequential mechanism in triplet-state formation by charge recombination in reaction centers of bacterial photosynthesis Fulltext Access 9 Pages 2006
Physically based molecular device model in a transient circuit simulator Fulltext Access 9 Pages 2006
Characterization of infrared vibrational activity in specific totally symmetric bridging modes of mixed-valence systems near the localized-to-delocalized transition Fulltext Access 9 Pages 2006
Measurement of the driving force dependence of interfacial charge-transfer rate constants in response to pH changes at n-ZnO/H2O interfaces Fulltext Access 9 Pages 2006
Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations Fulltext Access 9 Pages 2006
On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide Fulltext Access 9 Pages 2006
CO adsorption on CeO2(1Â 1Â 0) using hybrid-DFT embedded-cluster calculations Fulltext Access 9 Pages 2006
Time-dependent density functional theory determination of the absorption spectra of naphthoquinones Fulltext Access 9 Pages 2006
Conformational equilibria in EE-1,3-di-(3â²-thienylethenyl)benzene: One-way adiabatic interconversion of rotamers in S1 and their excited state properties Fulltext Access 9 Pages 2006
Interaction of a supersonic NO beam with static and resonant RF fields: Simple theoretical model to account for molecular interferences Fulltext Access 9 Pages 2006
Space-time symmetry elements in molecular quantum mechanics: The hydrogen bond Fulltext Access 9 Pages 2006
The role of oxidation states in FA1 Tln+ (n = 1, 3) lasers and CO interactions at the (1 0 0) surface of NaCl: An ab initio study Fulltext Access 9 Pages 2006
Multiconfiguration SCF electric field gradients in (NO)2 and its singly charged ions Fulltext Access 9 Pages 2006
Dynamics of complex molecular systems with numerical kinetic energy operators in generalized coordinates Fulltext Access 9 Pages 2006
Quasielastic and inelastic neutron scattering study of the hydration of monoclinic and triclinic tricalcium silicate Fulltext Access 9 Pages 2006