Theoretical calculations for line-broadening and pressure-shifting in the fundamental and first two overtone bands of CO-H2 Fulltext Access 8 Pages 2005
Association of model peptides and dehydropeptides: N-acetyl-l-alanine- and dehydroalanine Nâ²,Nâ²-dimethylamides Fulltext Access 8 Pages 2005
Proton solvates, H+·nH2O·mL, formed by diphosphine dioxides with chlorinated cobalt(III) dicarbollide acid Fulltext Access 8 Pages 2005
X-ray diffraction studies of three 1-phenylethynylgermatranes with two phenyl groups in atrane skeleton Fulltext Access 8 Pages 2005
Internal rotations of aromatic polyamides: a density functional theory study Fulltext Access 8 Pages 2005
Synthesis, spectroscopic and structural characterization of [Cu(phen)(C5O5)(H2O)]·H2O, [Ni(terpy)(C5O5)(H2O)]·H2O and [Ni(terpy)2](NO3)2·0.5H2O Fulltext Access 8 Pages 2005
Identification of a new supramolecular synthon in o-anisaldehydes: molecular self-assembly into tapes and staircases Fulltext Access 8 Pages 2005
The experimental and computational study on the IR spectra and structure of pyridine-3-carboxamide (nicotinamide)-d0 and -d2 Fulltext Access 8 Pages 2005
Syntheses, characterization and fluorescent properties of two square pyramidal Cu (II) inorganic-organic hybrid polymers Fulltext Access 8 Pages 2005
Synthesis, crystal structures and IR spectra of isotypic pseudopolymorphs complexes of Zn(II) by indole-2-carboxylic acid and 2,9-dimethyl-1,10-phenanthroline with different solvates (DMA, DMF or DMSO) Fulltext Access 8 Pages 2005
The use of CAAARS (Computer Aided Assignment of Asymmetric Rotor Spectra) in the analysis of rotational spectra Fulltext Access 8 Pages 2005
Microwave spectrum, r0 structure, barriers to internal rotation and ab initio calculations of gauche-1,1-difluoropropane Fulltext Access 8 Pages 2005
Conformational instability of a proximally-difunctionalized calix[4]-diquinone Fulltext Access 8 Pages 2005
Rotational spectrum, nuclear quadrupole coupling constants, and structure of six isotopomers of the argon-chlorocyclobutane van der Waals complex Fulltext Access 8 Pages 2005
Structure and barrier to internal rotation of 4-methylstyrene in the S0- and S1-state Fulltext Access 8 Pages 2005
Sub-Doppler RQ-branch spectra and ab initio dipole derivative calculation for the ν11 (au) CH2-wagging mode of 1,3-butadiene Fulltext Access 8 Pages 2005
Syntheses, crystal structures and properties of one sodium(I) directed three-dimensional coordination polymer and one propeller-like dinuclear copper(II) complex with (1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate Fulltext Access 8 Pages 2005
Quantum-mechanical calculations of magnesium aspartate-arginine structure and spectroscopic characteristics Fulltext Access 8 Pages 2005
Study by electronic circular dichroism spectroscopy of the interaction between aminooxy analogues of biogenic polyamines and selected oligonucleotides Fulltext Access 8 Pages 2005
Sol-gel derived hydroxyapatite coatings on titanium and its alloy Ti6Al4V Fulltext Access 8 Pages 2005
Cluster-assistant generation of multiply charged atomic ions in nanosecond laser ionization of seeded methyl iodide beam Fulltext Access 8 Pages 2005
The adsorption of benzene on industrially important nanostructured catalysts (H-BEA, H-ZSM-5, and H-FAU): confinement effects Fulltext Access 8 Pages 2005
Molecular structure of the uranyl mineral uranopilite-a Raman spectroscopic study Fulltext Access 8 Pages 2005
Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis Fulltext Access 8 Pages 2005
Spectral and photophysical properties of the bi-chromophoric fluorene derivatives Fulltext Access 8 Pages 2005
Molecular dynamics of 17α- and 21-hydroxy progesterone studied by NMR. Relation between molecule conformation and height of the barrier for methyl group reorientations in steroid compounds Fulltext Access 8 Pages 2005
Molecular structure and nicotinic activity of arecoline. A gas electron diffraction study combined with theoretical calculations Fulltext Access 8 Pages 2005
Molecular alignment and thermal stability of liquid-crystalline phases in binary mixtures of electron donor and acceptor Fulltext Access 8 Pages 2005
Photoisomerization and photocyclization of 3,5-cyclohexadiene-1,2-diimine and its methyl-substituted derivatives in low-temperature argon matrices Fulltext Access 8 Pages 2005
Time-resolved resonance Raman investigation and ab initio calculations of the T1-state structure of thiocoumarin Fulltext Access 8 Pages 2005
New lanthanide coordination polymers of 1,2,4,5-benzenetetracarboxylic acid and 4,4â²-bipyridine with 1D channels Fulltext Access 8 Pages 2005
Design rules for peptides with α, β-dehydro-residues: synthesis of a model peptide Boc-Ile-ÎAla-OCH3 and its crystal structures obtained from two different solvents Fulltext Access 8 Pages 2005
Layered solids based on second-sphere coordination interactions: synthesis, spectroscopic characterization, crystal structure and packing of two copper(II) naphthalene-2-sulfonates Fulltext Access 8 Pages 2005
Spectroscopic study, antimicrobial activity and crystal structures of N-(2-hydroxy-5-nitrobenzalidene)4-aminomorpholine and N-(2-hydroxy-1-naphthylidene)4-aminomorpholine Fulltext Access 8 Pages 2005
The influence of ortho-substitution within the ligand on the geometry of the tris(2,2â²-bipyridine)ruthenium(II) and tris(1,10-phenanthroline)ruthenium(II) ions Fulltext Access 8 Pages 2005
Layered zinc (II) and cadmium (II) dicarboxylates with aromatic chelate ligand-syntheses, crystal structures and luminescent properties Fulltext Access 8 Pages 2005
Study of the calcification of PHEMA hydrogels using a two compartment permeation cell Fulltext Access 8 Pages 2005
Structure and dynamics of ionic aggregates in ethylene ionomer membranes: recent electron spin resonance (ESR) studies Fulltext Access 8 Pages 2005
Chiral separation of amino acids in ultrafiltration through DNA-immobilized cellulose membranes Fulltext Access 8 Pages 2005
Reorientational relaxation of aromatic molecules in the molecular cavity of crystalline syndiotactic polystyrene studied by molecular dynamics simulation Fulltext Access 8 Pages 2005
Layered structure and Xe sorption and diffusion properties of low-density liquid-crystalline polyesters with n-alkyl side chains Fulltext Access 8 Pages 2005
Hydration and temperature dependent dynamics of lysozyme in glucose-water matrices. A neutron scattering study Fulltext Access 8 Pages 2005
Structure and dynamics of solvated Ba(II) in dilute aqueous solution - an ab initio QM/MM MD approach Fulltext Access 8 Pages 2005
Renormalization group theory for fluids including critical region. II. Binary mixtures Fulltext Access 8 Pages 2005
High-frequency interaction-induced rototranslational wings of anisotropic nitrogen spectra Fulltext Access 8 Pages 2005
On the use of empirically corrected theoretical procedures in preparative chemistry: Synthesis, spectroscopic and theoretical studies on 1,3-bis(trimethylsilyl)benzimidazol-2-one Fulltext Access 8 Pages 2005
Third-order transport properties of ion-swarms from mobility and diffusion coefficients Fulltext Access 8 Pages 2005
Transition state structure, energetics, and rate constants for the CH4 + F(2P) â CH3 + HF reaction Fulltext Access 8 Pages 2005
Forces due to changes of electronic density: A complementary view of the Jahn-Teller effect Fulltext Access 8 Pages 2005
Theoretical studies on the interaction of the CrO42-andSO42- anions with biologically relevant ligands: NO+, NO, O2+, OH, imidazole and methylimidazoles Fulltext Access 8 Pages 2005
A charge-charge flux-dipole flux decomposition of the dipole moment derivatives and infrared intensities of the AB3 (AÂ =Â N, P; BÂ =Â H, F) molecules Fulltext Access 8 Pages 2005
Inhomogeneous electrochemiluminescence. II Markovian encounter theory of the phenomenon Fulltext Access 8 Pages 2005
Electromodulation of fluorescence in hole-transporting materials for organic light-emitting diodes. Part II: Starburst amines Fulltext Access 8 Pages 2005
The conformational potential energy surface of IOONO and the isomerization and decomposition processes Fulltext Access 8 Pages 2005
Dynamical heterogeneity in glass-forming toluene: Comparison of bulk and confined conditions by quasielastic neutron scattering and molecular dynamics simulations Fulltext Access 8 Pages 2005
Channel-facilitated membrane transport: Constructive role of particle attraction to the channel pore Fulltext Access 8 Pages 2005
A unified picture of energy and electron transfer in primary photosynthesis Fulltext Access 8 Pages 2005
Electrical resistivity of monolayers and bilayers of alkanethiols in tunnel junction with gate electrode Fulltext Access 8 Pages 2005
Electrocatalytic activation of Ni for H2 evolution by spontaneous deposition of Ru Fulltext Access 8 Pages 2005
Electronic structure of S-C6H5 self-assembled monolayers on Cu(1Â 1Â 1) and Au(1Â 1Â 1) substrates Fulltext Access 8 Pages 2005
Comparison of dynamical aspects of nonadiabatic electron, proton, and proton-coupled electron transfer reactions Fulltext Access 8 Pages 2005
Three-coupled-oscillator model for nonlinear optical response of chiral molecules with tripod-like structure Fulltext Access 8 Pages 2005
Theoretical study of deuterium kinetic isotope effect in peroxidation of phenol and toluene Fulltext Access 8 Pages 2005
Can gallium dimer react effectively with three H2 molecules to form digallane? Fulltext Access 8 Pages 2005
Accurate static electric dipole polarizability calculations of +3 charged lanthanide ions Fulltext Access 8 Pages 2005
Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: the Au2 molecule revisited Fulltext Access 8 Pages 2005
Sixth-order Douglas-Kroll: two-component reference data for one-electron ions from 1s12 through 4f72 Fulltext Access 8 Pages 2005
Steering wave packet dynamics and population transfer between electronic states of the Na2 molecule by femtosecond laser pulses Fulltext Access 8 Pages 2005
The cooperative nature of hydrophobic forces and protein folding kinetics Fulltext Access 8 Pages 2005
Theoretical investigation of hydrogen transfer mechanism in the adenine-thymine base pair Fulltext Access 8 Pages 2005
Emission properties of single CdSe/ZnS quantum dots close to a dielectric interface Fulltext Access 8 Pages 2005
A systematic study of global analysis of diffusion-mediated fluorescence quenching data Fulltext Access 8 Pages 2005
Electroabsorption (Stark effect) spectroscopy of monomeric purine and pyrimidine bases Fulltext Access 8 Pages 2005
Energetics and structure of the bound states in a lithium complex: The (LiH2)+ electronic ground state Fulltext Access 8 Pages 2005
Photofragmentation of C, F and S K-shell excited CF3SF5 studied by PEPICO and PIPICO spectroscopy Fulltext Access 8 Pages 2005
A theoretical study of the role of the hydrogen bond on core ionization of the water dimer Fulltext Access 8 Pages 2005
Photophysical characterisation of some dipyrromethene dyes in ethyl acetate and covalently bound to poly(methyl methacrylate) Fulltext Access 8 Pages 2005