A study of the valence shell photoionisation dynamics of CH3CN and CF3CN Fulltext Access 9 Pages 2006
Many-electron effect in the Si K-LL resonant Auger-electron spectroscopy spectra of the Si delta layer in GaAs Fulltext Access 9 Pages 2006
Application of relativistic coupled-cluster theory to atomic parity non-conservation Fulltext Access 10 Pages 2006
What would be the most relevant transcription of a CCSD(T) method into a dressed SDCI matrix? Fulltext Access 10 Pages 2006
A computational study on the substituent effects and product stereoselectivity of the intermolecular formal aza-[3+3] cycloaddition reaction between vinylogous amides and α,β-unsaturated imine cations Fulltext Access 10 Pages 2006
Bonding in some covalent derivatives of the 1,2,3,4-thiatriazole-5-thiolate anion. A topological study Fulltext Access 10 Pages 2006
Electronic structure of dimetallocene molecules: Dizincocene Zn2(η5-C5Me5)2 Fulltext Access 10 Pages 2006
XPS investigations achieved on the first cycle of V2O5 thin films used in lithium microbatteries Fulltext Access 10 Pages 2006
Complementary spectroscopic techniques to model the association of contaminant uranium with structural surfaces Fulltext Access 10 Pages 2006
Nitrosubstituted aromatic molecules as universal nucleobases: Computational analysis of stacking interactions Fulltext Access 10 Pages 2006
Theoretical study on mechanism for NO3-initiated atmospheric oxidation of naphthalene Fulltext Access 10 Pages 2006
Matrix-isolation FT-IR and DFT theoretical studies of the intramolecular hydrogen bonding in Mannich bases Fulltext Access 10 Pages 2006
Mechanism and kinetics properties for the reaction: Chloroethane with atomic O (3P) Fulltext Access 10 Pages 2006
A comparative study of the two-photon absorption properties of new three-branched molecules - Sumanene and triphenylene derivatives Fulltext Access 10 Pages 2006
Fast folding dynamics of α-helical peptides - Effect of solvent additives and pH Fulltext Access 10 Pages 2006
Real-time Monte-Carlo simulations for dissipative tight-binding systems and time local master equations Fulltext Access 10 Pages 2006
Carcinogenicity of benzo[a]pyrene diol epoxide stereoisomers: A linear free energy relationship study Fulltext Access 10 Pages 2006
A spectroscopic study of water vapor isotopologues H216O, H218O and HDO using a continuous wave DFB quantum cascade laser in the 6.7 μm region for atmospheric applications Fulltext Access 10 Pages 2006
Quantum mechanics studies of the tautomers of diacetylformoin, an important maillard product and odorant Fulltext Access 10 Pages 2006
Structural and physicochemical features, as well as abilityto tautomerisation of acridin-9-amines substituted at the exocyclic nitrogen atom Fulltext Access 10 Pages 2006
Theoretical study of static second-order nonlinear optical properties of push-pull heteroquinonoid dimers Fulltext Access 10 Pages 2006
Ab initio quantum chemical studies of reaction mechanism for CH2CO with NCO Fulltext Access 10 Pages 2006
A simulation study of the interaction of sulfhydryl nucleophiles with several antifungal sesquiterpene lactones isolated from Greek Centaurea sp. Fulltext Access 10 Pages 2006
The chemical nature of very strong hydrogen bonds in some categories of compounds Fulltext Access 10 Pages 2006
Hartree-Fock, Post Hartree-Fock and density functional theory studies on structure and conformational stability of N-Methylen-Formamide (NMF) and substituted compounds of NMF Fulltext Access 10 Pages 2006
Computational investigation of the reaction of NO with imine, silanimine, and its substituted derivatives Fulltext Access 10 Pages 2006
Molecular dynamics studies of odorant binding protein free of ligand and complexed to pyrazine and octenol Fulltext Access 10 Pages 2006
Theoretical investigation of C-H activation in Mg+-CH3X (X=H, NH2 and CHO) Fulltext Access 10 Pages 2006
Environmental decoherence of many-body quantum systems: Semiclassical theory and simulation Fulltext Access 10 Pages 2006
Geometries and electronic properties of Tan, TanO and TaOn (n=1-3) clusters Fulltext Access 10 Pages 2006
Comments on the nature of the bonding in oxygenated dinuclear copper enzyme models Fulltext Access 10 Pages 2006
Structures and properties of 2,3,9,10,16,17,23,24-octasubstituted phthalocyaninato-lead complexes: The substitutional effect study on the basis of density functional theory calculations Fulltext Access 10 Pages 2006
A computational and conceptual DFT approach to the kinetics of acid zeolite catalyzed electrophilic aromatic substitution reactions Fulltext Access 10 Pages 2006
A simple method for estimating the relative stabilities of compounds with the same empirical formula Fulltext Access 10 Pages 2006
The study of isotope effects of chloroform and chloromethane using vibrational frequencies Fulltext Access 10 Pages 2006
RETRACTED: Theoretical study of deoxygenation and desulfurization of oxirane and thiirane by singlet germylenes Fulltext Access 10 Pages 2006
Model studies of spectral and photophysical characteristics of a series of donor-acceptor-polyenes of different length Fulltext Access 10 Pages 2006
Systematic theoretical investigations on all of the tautomers of guanine: From both dynamics and thermodynamics viewpoint Fulltext Access 10 Pages 2006
Calculation of transient CIDEP spectra of spin-correlated radical pairs in nanotubes Fulltext Access 10 Pages 2006
Assignment of the electronic spectrum of allene by a theoretical configuration interaction approach Fulltext Access 10 Pages 2006
The experimental and theoretical characterisation of the phenyl-perfluorophenyl Ï-Ï and hydrogen bond interactions in the aldimine co-crystal Fulltext Access 10 Pages 2006
Avoiding self-repulsion in density functional description of biased molecular junctions Fulltext Access 10 Pages 2006
Real-time observation of vibrational revival in the fastest molecular system Fulltext Access 10 Pages 2006
Applying the vibronic coupling model Hamiltonian to the photoelectron spectrum of cyclobutadiene Fulltext Access 10 Pages 2006
Algebraic-diagrammatic construction propagator approach to molecular response properties Fulltext Access 10 Pages 2006
Photoinduced electron and energy transfer in a new porphyrin-phthalocyanine triad Fulltext Access 10 Pages 2006
Quantum dynamics of an electron moving in coupled quartic and coupled double-well oscillators under intense laser fields Fulltext Access 10 Pages 2006
X-ray and neutron diffraction, IR and INS spectroscopic and DFT theoretical studies on the tetramethylpyrazine-1,2,4,5-tetracyanobenzene complex Fulltext Access 10 Pages 2006
VUV photo-absorption spectroscopy of vinyl chloride studied by high resolution synchrotron radiation Fulltext Access 10 Pages 2006
Modeling chemical growth processes in Titan's atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure Fulltext Access 10 Pages 2006
Synthesis and characterization of diffusion-doped Cr2+:ZnSe and Fe2+:ZnSe Fulltext Access 10 Pages 2006
Structural and fluorescence properties of thin films fabricated by pulsed laser deposition technique from Nd:KGW single crystal Fulltext Access 10 Pages 2006
A theoretical investigation on the Ti(H2O)n0,1+(n=1-5) clusters by density functional theory methods Fulltext Access 10 Pages 2006
Derivation of semiclassical asymptotic initial value representations of the quantum propagator Fulltext Access 10 Pages 2006
The Herman-Kluk approximation: Derivation and semiclassical corrections Fulltext Access 10 Pages 2006
Infrared matrix isolation and theoretical studies of the hydrogen bonded complexes between nitrous acid and 1,1-dichloroethylene Fulltext Access 10 Pages 2006
Electronic structure calculations of acetonitrile cluster anions: Stabilization mechanism of molecular radical anions by solvation Fulltext Access 10 Pages 2006
Time-resolved ESR studies on transient radicals photogenerated in solutions of melamine in ethylene glycol Fulltext Access 10 Pages 2006
Matrix representation of vector potential: DVR and TDDVR formulations and dynamics Fulltext Access 10 Pages 2006
An approach based on genetic algorithms and DFT for studying clusters: (H2O)n (2 ⩽ n ⩽ 13) cluster analysis Fulltext Access 10 Pages 2006
A multi-step procedure for evaluating the EPR parameters of indolinonic aromatic aminoxyls: A combined DFT and spectroscopic study Fulltext Access 10 Pages 2006
Mass analyzed threshold ionization spectroscopy of o-fluorophenol and o-methoxyphenol cations and influence of the nature and relative location of substituents Fulltext Access 10 Pages 2006
Theoretical investigation of ionic dissociations of fluorosulfonic acid in microsolvated clusters Fulltext Access 10 Pages 2006
Recombination and separation of photochemically created radical-ion pairs subjected to incoherent spin-conversion Fulltext Access 10 Pages 2006
Spectroscopic properties of macrocyclic oligo(phenyldiacetylenes)-II. Synthesis and theoretical study of diacetylenic dehydrobenzoannulene derivatives with weak electron-donor and -acceptor groups Fulltext Access 10 Pages 2006
Charge carrier transport in high purity perylene single crystal studied by time-of-flight measurements and through field effect transistor characteristics Fulltext Access 10 Pages 2006
Surface reconstitution of glucose oxidase onto a norbornylogous bridge self-assembled monolayer Fulltext Access 10 Pages 2006
Distance dependence of heterogeneous electron transfer through the nonadiabatic and adiabatic regimes Fulltext Access 10 Pages 2006
Vibronic interactions and charge transfer in negatively charged chloroacenes Fulltext Access 10 Pages 2006
Ab initio and DFT anharmonic spectroscopic investigation of 1,3-cyclopentadiene Fulltext Access 10 Pages 2006
First infrared spectroscopic characterization of digermyl (Ge2H5) and d5-digermyl (Ge2D5) radicals in low temperature germane matrices Fulltext Access 10 Pages 2006
Theoretical and spectroscopic investigation of the oxidation and degradation of protocatechuic acid Fulltext Access 10 Pages 2006
Short range photoinduced electron transfer in proteins: QM-MM simulations of tryptophan and flavin fluorescence quenching in proteins Fulltext Access 10 Pages 2006
Effect of the aqueous-organic solvent structure on the cobalticenium-cobaltocene redox potential: The redox couple as a basis for determination of the single ion transfer energies Fulltext Access 10 Pages 2006