The forbidden rotational Q branch of CH3SiF3: A study in internal rotation Fulltext Access 11 Pages 2006
Fragmentations of singly charged ethanol cation: An ab initio/RRKM study Fulltext Access 11 Pages 2006
Density functional theory in terms of a Legendre transformation for beginners Fulltext Access 11 Pages 2006
Optimized virtual orbitals for correlated calculations: Towards large scale CCSD(T) calculations of molecular dipole moments and polarizabilities Fulltext Access 11 Pages 2006
Hamiltonian description and 6D calculations on the ammonia vibrational levels Fulltext Access 11 Pages 2006
Measurements of 14NH3 in the ν2 = 1 state by a solid-state, photomixing, THz spectrometer, and a simultaneous analysis of the microwave, terahertz, and infrared transitions between the ground and ν2 inversion-rotation levels Fulltext Access 11 Pages 2006
Infrared laser magnetic resonance spectroscopy of the ν3 fundamental and associated hot bands of the NCO free radical Fulltext Access 11 Pages 2006
Internal rotation and hyperfine coupling interaction in deuterated acetaldehyde Fulltext Access 11 Pages 2006
Ab initio determination of spectroscopic parameters for ethane-like molecules in the ground vibrational state Fulltext Access 11 Pages 2006
Theoretical explorations on BN-doped armchair single-walled carbon nanotubes Fulltext Access 11 Pages 2006
The Lamb-dip spectrum of methylcyanide: Precise rotational transition frequencies and improved ground-state rotational parameters Fulltext Access 11 Pages 2006
Material properties of dipolar liquid in non-polar solvent through relaxation phenomena under high frequency electric field Fulltext Access 11 Pages 2006
A comparative study of electron and positron penetration in silicon dioxide Fulltext Access 11 Pages 2006
Theoretical investigation of the energy resolution of an ideal hemispherical deflector analyzer and its dependence on the distance from the focal plane Fulltext Access 11 Pages 2006
Effect of phase formation on valence band photoemission and photoresonance study of Ti/Ni multilayers using synchrotron radiation Fulltext Access 11 Pages 2006
Theoretical simulation of the ROA spectra of neutral cysteine and serine Fulltext Access 11 Pages 2006
Study of N-H, O-H, and S-H bond dissociation enthalpies and ionization potentials of substituted anilines, phenols, and thiophenols Fulltext Access 11 Pages 2006
Radiative transfer equation for graded index medium in cylindrical and spherical coordinate systems Fulltext Access 11 Pages 2006
Coupled electron and atomic kinetics through the solution of the Boltzmann equation for generating time-dependent X-ray spectra Fulltext Access 11 Pages 2006
Efficient K-α and He-α emission from Ti foils irradiated with 400 nm, 45 fs laser pulses Fulltext Access 11 Pages 2006
Modeling of EUV emission from xenon and tin plasma sources for nanolithography Fulltext Access 11 Pages 2006
Measurements and calculations of halfraum radiation drives at the omega laser Fulltext Access 11 Pages 2006
Experimental study of the temporal coherence and spectral profile of the 13.9 nm transient X-ray laser Fulltext Access 11 Pages 2006
Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding Fulltext Access 11 Pages 2006
Theoretical study of phenolic antioxidants properties in reaction with oxygen-centered radicals Fulltext Access 11 Pages 2006
Electronic structure, Raman and infrared spectra, and vibrational assignment of carboplatin. Density functional theory studiesâ Fulltext Access 11 Pages 2006
Theoretical study of building blocks for molecular switches based on electrically induced conformational changes Fulltext Access 11 Pages 2006
The Hartree-Fock triplet instability: influence of conformation and substitution Fulltext Access 11 Pages 2006
Vibrational spectra of adamantanes X10H16 and diamantanes X14H20 (X=C, Si, Ge, Sn): A theoretical study Fulltext Access 11 Pages 2006
Theoretical elucidation of the regioselectivity in a tandem 1,4-hydride addition/acylation of diethylphosphonocoumarin Fulltext Access 11 Pages 2006
RETRACTED: 2-Amino ethanimidic acid conformers and their infrared spectra probed by density-functional theory Fulltext Access 11 Pages 2006
Secondary N-nitrosocarbamate anions: Structure and alkylation reactions. A DFT study Fulltext Access 11 Pages 2006
Aggregation mechanism of polyglutamine diseases revealed using quantum chemical calculations, fragment molecular orbital calculations, molecular dynamics simulations, and binding free energy calculations Fulltext Access 11 Pages 2006
Evolution of the dizincocene metal-metal bond in the series Zn2L2 where L = H, CH3, F, η5-C5H5 Fulltext Access 11 Pages 2006
Stepwise hydration of cellobiose by DFT methods: 2. Energy contributions to relative stabilities of cellobiose·(H2O)1-4 complexes Fulltext Access 11 Pages 2006
Structural, electronic and optical properties of a series of oligofluorene-thiophene oligomers and polymers Fulltext Access 11 Pages 2006
Density functional study of propylene oxidation on Ag and Au surfaces. Comparison to ethylene oxidation Fulltext Access 11 Pages 2006
Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation Fulltext Access 11 Pages 2006
Non-innocent electrolyte effects on bimolecular pseudo-self-exchange reactions of ruthenium ammine complexes: Evidence for electron-transfer catalysis in H-bonded ternary assemblies Fulltext Access 11 Pages 2006
Molecular modeling of the kinetic isotope effect on the intramolecular hydrogen atom transfer in triplet 6,9-dimethylbenzosuberone Fulltext Access 11 Pages 2006
Time resolved studies of dual emission and photoinduced energy transfer in a Tris methoxy coumarin derivative of a cryptand and its complex with Tb(NO3)3 Fulltext Access 11 Pages 2006
Structural features of neutral and protonated galanthamine: A crystallographic database and computational investigation Fulltext Access 11 Pages 2006
Photochromism and polarization spectroscopy of p-methyl(thiobenzoyl)acetone Fulltext Access 11 Pages 2006
Quasielastic neutron scattering measurements of fast process and methyl group dynamics in glassy poly(vinyl acetate) Fulltext Access 11 Pages 2006
Determination of potential energy functions and calculation transport properties of oxygen and nitric oxide via the inversion of reduced viscosity collision integrals at zero pressure Fulltext Access 11 Pages 2006
Absorption and emission spectroscopic characterization of 10-phenyl-isoalloxazine derivatives Fulltext Access 11 Pages 2006
Ab initio cluster calculations of the magnetic properties of ZnO doped with transition metal ions Fulltext Access 11 Pages 2006
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion Fulltext Access 11 Pages 2006
Quantitation of protein orientation in flow-oriented unilamellar liposomes by linear dichroism Fulltext Access 11 Pages 2006
How much double excitation character do the lowest excited states of linear polyenes have? Fulltext Access 11 Pages 2006
The calculation of molecular double ionization spectra by Green's functions Fulltext Access 11 Pages 2006
Comparison of the electronic structure of PPV and its derivative DIOXA-PPV Fulltext Access 11 Pages 2006
Study of strong Σ-Πand spin-orbit vibronic coupling effects in linear triatomic molecules Fulltext Access 11 Pages 2006
Controllability of wavepacket dynamics in coherently driven double-well potential Fulltext Access 11 Pages 2006
DFT modeling and spectroscopic study of metal-ligand bonding in La(III) complex of coumarin-3-carboxylic acid Fulltext Access 11 Pages 2006
Transport and diffusion processes in trehalose-water solutions: Theory and experiments Fulltext Access 11 Pages 2006
Study of gas-phase O-H bond dissociation enthalpies and ionization potentials of substituted phenols - Applicability of ab initio and DFT/B3LYP methods Fulltext Access 11 Pages 2006
Influence of metal ions on phosphatidylcholine–bovine serum albumin model membrane, an FTIR study Fulltext Access 11 Pages 2006
Theoretical study of long range electron transfer in Phthalimide-Peptide-Methyl Aminoacetate Model molecules Fulltext Access 11 Pages 2006
Inelastic neutron scattering from liquid para-hydrogen by ring polymer molecular dynamics Fulltext Access 11 Pages 2006
Quantum computation via local control theory: Direct sum vs. direct product Hilbert spaces Fulltext Access 11 Pages 2006
Semiclassical wavefunction in the chaotic region from a quantizing cantorus Fulltext Access 11 Pages 2006
Excited state intramolecular proton transfer in 3-hydroxy-2-naphthaldehyde: A combined study by absorption and emission spectroscopy and quantum chemical calculation Fulltext Access 11 Pages 2006
Acetic acid electronic state spectroscopy by high-resolution vacuum ultraviolet photo-absorption, electron impact, He(I) photoelectron spectroscopy and ab initio calculations Fulltext Access 11 Pages 2006
XPS valence band spectra and theoretical calculations for investigations on thiogermanate and thiosilicate glasses Fulltext Access 11 Pages 2006
Theoretical studies in local coordination and vibrational spectra of M+CH3O(CH2CH2O)nCH3 (n = 2-7) complexes (M = Na, K, Mg and Ca) Fulltext Access 11 Pages 2006
Photochemistry of phenanthroline-containing spirooxazines in a low-temperature methanol matrix Fulltext Access 11 Pages 2006
Vibronic model for H/D isotopic “self-organization” effects in hydrogen bond cyclic trimeric systems: 4-Bromopyrazole crystal IR spectra Fulltext Access 11 Pages 2006
Cis-trans photoisomerization of the chromophore in the green fluorescent protein variant E2GFP: A molecular dynamics study Fulltext Access 11 Pages 2006
Structures of substituted di-aryl-1,3,4-oxadiazole derivatives: 2,5-bis(pyridyl)- and 2,5-bis(aminophenyl)-substitution Fulltext Access 11 Pages 2006
Models of charge transport and transfer in molecular switch tunnel junctions of bistable catenanes and rotaxanes Fulltext Access 11 Pages 2006
Predicting the activation energy of catalytic dissociation of the heteroatomic AB bond Fulltext Access 11 Pages 2006
A study of the atmospherically relevant reaction between molecular chlorine and dimethylsulfide (DMS): Establishing the reaction intermediate and measurement of absolute photoionization cross-sections Fulltext Access 11 Pages 2006
Structural investigation of lithium iodide in liquid dimethyl sulfoxide: Comparison between experiment and computation Fulltext Access 11 Pages 2006
Reminiscence of benzene in the spectroscopy of 1,3-benzodioxole: A computational study Fulltext Access 11 Pages 2006
Double resonance spectroscopy of different conformers of the neurotransmitter amphetamine and its clusters with water Fulltext Access 11 Pages 2006
Compartmental modeling in photophysics: Identifiability of models for intramolecular three-state excited-state processes Fulltext Access 11 Pages 2006
Theoretical and experimental studies on binding mode of 3,5-pyrazoledicarboxylic acid in its new La(III) complex Fulltext Access 11 Pages 2006
Electron transfer between cofactors in protein domains linked by a flexible tether Fulltext Access 11 Pages 2006