Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin Fulltext Access 16 Pages 2006
SpectraMiner, an interactive data mining and visualization software for single particle mass spectroscopy: A laboratory test case Fulltext Access 16 Pages 2006
Comparative parallel characterization of particle populations with two mass spectrometric systems LAMPAS 2 and SPASS Fulltext Access 16 Pages 2006
RNA Fragmentation in MALDI Mass Spectrometry Studied by H/D-Exchange: Mechanisms of General Applicability to Nucleic Acids Fulltext Access 16 Pages 2006
Mass Discrimination During MC-ICPMS Isotopic Ratio Measurements: Investigation by Means of Synthetic Isotopic Mixtures (IRMM-007 Series) and Application to the Calibration of Natural-Like Zinc Materials (Including IRMM-3702 and IRMM-651) Fulltext Access 16 Pages 2006
The influence of phosphorus containing compounds on steam cracking of n-hexane Fulltext Access 16 Pages 2006
Polarized IR and Raman spectra and ab initio calculations for bis(guanidine) zirconium bis(nitrilotriacetate) hydrate single crystal [C(NH2)3]2{Zr[N(CH2COO)3]2}(H2O)—The new laser Raman converter Fulltext Access 16 Pages 2006
Room-temperature broadening and pressure-shift coefficients in the ν2 band of CH3D-O2: Measurements and semi-classical calculations Fulltext Access 16 Pages 2006
Double pulse laser ablation and plasma: Laser induced breakdown spectroscopy signal enhancement Fulltext Access 16 Pages 2006
Continuum source atomic absorption spectrometry and detector technology: A historical perspective Fulltext Access 16 Pages 2006
Particle beam sample introduction into glow discharge plasmas for speciation analysis Fulltext Access 16 Pages 2006
X-ray and ab initio studies of the structure and vibrational spectra of 4-carboxy-1-methylpyridinium chloride Fulltext Access 16 Pages 2006
Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations of 3-methyl-3-butenenitrile Fulltext Access 16 Pages 2006
Thermochemistry of organic and heteroorganic species. Part XIX. Structural aspects and thermochemical approach to isomerization and fragmentation of negative ions: Skeletal rearrangements, molecular ion and artifacts Fulltext Access 16 Pages 2006
The direct l-type resonance spectrum of CF3CCH in the vibrational state v10=3: Extension of the theory of reduction to H6n terms Fulltext Access 16 Pages 2006
Gas-phase thermochemistry of the early cationic transition-metal sulfides of the second row: YS+, ZrS+, and NbS+ Fulltext Access 16 Pages 2006
Gram-negative bacterial lipid A analysis by negative electrospray ion trap mass spectrometry: Stepwise dissociations of deprotonated species under low energy CID conditions Fulltext Access 16 Pages 2006
Microplasmas, an emerging field of low-temperature plasma science and technology Fulltext Access 16 Pages 2006
Positive and negative ion mode ESI-MS and MS/MS for studying drug–DNA complexes Fulltext Access 16 Pages 2006
Identification of molecular species of simple lipids by normal phase liquid chromatography–positive electrospray tandem mass spectrometry, and application of developed methods in comprehensive analysis of low erucic acid rapeseed oil lipids Fulltext Access 16 Pages 2006
Recent developments in bio-molecular electronics techniques for food pathogens Fulltext Access 16 Pages 2006
Gas-phase ion–molecule reactions for resolution of atomic isobars: AMS and ICP-MS perspectives Fulltext Access 16 Pages 2006
Tutorial on the fitting of kinetics models to multivariate spectroscopic measurements with non-linear least-squares regression Fulltext Access 16 Pages 2006
Investigation in hydrated thorium phosphates by NMR I-relation proton phosphorus Fulltext Access 16 Pages 2006
Group classification of the dispersion equation of gaseous pollutants in presence of a temperature inversion Fulltext Access 17 Pages 2006
A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals Fulltext Access 17 Pages 2006
Porous irregular aggregates of sub-micron sized grains to reproduce cometary dust light scattering observations Fulltext Access 17 Pages 2006
Valence one-electron and shake-up ionisation bands of polycyclic aromatic hydrocarbons. IV. The dibenzanthracene species Fulltext Access 17 Pages 2006
Theoretical, ab initio and DFT, study of the structure and vibrational analysis of Raman, IR and INS spectra of (CH3)3SiNCO Fulltext Access 17 Pages 2006
Solvation of monovalent anions in acetonitrile and N,N-dimethylformamide: Parameterization of the IEF-PCM model Fulltext Access 17 Pages 2006
Weak hydrogen-, halogen- and stacking Ïâ¯Ï bonding in crystalline 5-chloro-1-indanone. An analysis by using X-ray diffraction, vibrational spectroscopy and theoretical methods Fulltext Access 17 Pages 2006
HELIOS-CR - A 1-D radiation-magnetohydrodynamics code with inline atomic kinetics modeling Fulltext Access 17 Pages 2006
Raman and infrared studies supported by ab initio calculations for the determination of conformational stability, silyl rotational barrier and structural parameters of cyclohexyl silane Fulltext Access 17 Pages 2006
Changes in the detailed pigment composition of red wine during maturity and ageing: A comprehensive study Fulltext Access 17 Pages 2006
Influence of ligand structure and molecular geometry on the properties of d6 polypyridinic transition metal complexes Fulltext Access 17 Pages 2006
Light scattering modeling of small feldspar aerosol particles using polyhedral prisms and spheroids Fulltext Access 17 Pages 2006
Detection of correlated dynamics on multiple timescales by measurement of the differential relaxation of zero- and double-quantum coherences involving sidechain methyl groups in proteins Fulltext Access 17 Pages 2006
High-resolution infrared study of the 2ν3 (A1, E) and ν1 + ν3 (E) bands of 14NF3 Fulltext Access 17 Pages 2006
Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3 Fulltext Access 17 Pages 2006
NMR spectroscopy of basic/aromatic amino acid clusters in membrane proteins Fulltext Access 17 Pages 2006
The A2B2-X2A1 electronic transition of 15NO2: A rovibronic survey covering 14Â 300-18Â 000Â cmâ1 Fulltext Access 17 Pages 2006
Laser-generated aerosols in laser ablation for inductively coupled plasma spectrometry Fulltext Access 17 Pages 2006
Water trapped in dibenzo-18-crown-6: Theoretical and spectroscopic (IR, Raman) studies Fulltext Access 17 Pages 2006
Synthesis and thermal characterization of new ternary chelates of piroxicam and tenoxicam with glycine and dl-phenylalanine and some transition metals Fulltext Access 17 Pages 2006
Randomization tests to identify significant effects in experimental designs for robustness testing Fulltext Access 17 Pages 2006
Particle sample introduction system for inductively coupled plasma–atomic emission spectrometry Fulltext Access 17 Pages 2006
New analysis of the 2ν4, ν4+ν6, 2ν6, ν3+ν4, ν3+ν6, ν1, ν5, ν2+ν4, 2ν3, ν2+ν6 and ν2+ν3 bands of formaldehyde H212C16O: Line positions and intensities in the 3.5 μm spectral region Fulltext Access 17 Pages 2006
Crystalline products isolated from solutions with commercially available 2,3-bis(2-pyridyl)pyrazine (dpp) as reactant: Detection of a dimerized form of dpp Fulltext Access 17 Pages 2006
gNMR simulated 1H and proton-coupled 13C NMR spectra of substituted 3-nitropyridines. GIAO/DFT calculated values of proton and carbon chemical shifts and coupling constants Fulltext Access 17 Pages 2006
Raman spectra and conformational analyses for a series of diethyl ether and its organosilicon derivatives, CH3MH2OMâ²H2CH3 (M, Mâ²=C and Si), by density functional theory Fulltext Access 17 Pages 2006
Approaching the direct exponential curve resolution algorithm from a maximum likelihood perspective Fulltext Access 17 Pages 2006
Properties of a genetic algorithm extended by a random self-learning operator and asymmetric mutations: A convergence study for a task of powder-pattern indexing Fulltext Access 18 Pages 2006
Analytical techniques for characterization of organic molecular assemblies in molecular electronics devices Fulltext Access 18 Pages 2006
Line intensities of acetylene in the 3-μm region: New measurements of weak hot bands and global fitting Fulltext Access 18 Pages 2006
Study of X-ray photoionized Fe plasma and comparisons with astrophysical modeling codes Fulltext Access 18 Pages 2006
Representation of the photon pathlength distribution in a cloudy atmosphere using finite elements Fulltext Access 18 Pages 2006
Computation of radiative image formation in isolated source and collimated irradiation problems Fulltext Access 18 Pages 2006
Comparing plasma population kinetics codes: Review of the NLTE-3 Kinetics Workshop Fulltext Access 18 Pages 2006
A self-consistent model for the study of electronic properties of hot dense plasmas in the superconfiguration approximation Fulltext Access 18 Pages 2006
Vibrational and theoretical studies of non-steroidal anti-inflammatory drugs Ibuprofen [2-(4-isobutylphenyl)propionic acid]; Naproxen [6-methoxy-α-methyl-2-naphthalene acetic acid] and Tolmetin acids [1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid] Fulltext Access 18 Pages 2006
An ICR Study of Ion-Molecules Reactions Relevant to Titan’s Atmosphere: An Investigation of Binary Hydrocarbon Mixtures up to 1 Micron Fulltext Access 18 Pages 2006
The structure, vibrational spectra and nonlinear optical properties of the l-lysine × tartaric acid complex—Theoretical studies Fulltext Access 18 Pages 2006
The equilibrium structures, vibrational spectra, NLO and directional properties of transition dipole moments of diguanidinium arsenate monohydrate and diguanidinium phosphate monohydrate Fulltext Access 18 Pages 2006
Preconcentration techniques for uranium(VI) and thorium(IV) prior to analytical determination—an overview Fulltext Access 18 Pages 2006
Emission band shape probes of the mixed-valence excited state properties of polypyridyl-bridged bis-ruthenium(II) complexes Fulltext Access 18 Pages 2006
Ion/neutral complexes generated during unimolecular fragmentation: Intra-complex hydride abstraction by tert-butyl cations from electron-rich and electron-poor 1,3-diphenylpropanes Fulltext Access 18 Pages 2006
Investigation of plasma-related matrix effects in inductively coupled plasma-atomic emission spectrometry caused by matrices with low second ionization potentials—identification of the secondary factor Fulltext Access 18 Pages 2006
Diastereoisomers as probes for solvent reorganizational effects on IVCT in dinuclear ruthenium complexes Fulltext Access 18 Pages 2006
Quantum Brownian motion in ratchet potentials: Duality relation and its consequences Fulltext Access 18 Pages 2006
Soft X-ray microscopy and spectroscopy at the molecular environmental science beamline at the Advanced Light Source Fulltext Access 19 Pages 2006
Fourier transform vibrational circular dichroism from 800 to 10,000 cm−1: Near-IR-VCD spectral standards for terpenes and related molecules Fulltext Access 19 Pages 2006
Calculation of Jacobians for inverse radiative transfer: An efficient hybrid method Fulltext Access 19 Pages 2006
Measurements of K-shell Ar spectra from z-pinch dynamic hohlraum experiments made using a focusing spectrometer with spatial resolution Fulltext Access 19 Pages 2006
Corrections for matrix effects in X-ray fluorescence analysis—A tutorial Fulltext Access 19 Pages 2006
Multiple scattering of light by densely packed random media of spherical particles: Dense media vector radiative transfer equation Fulltext Access 19 Pages 2006
Model, software and database for line-mixing effects in the ν3 and ν4 bands of CH4 and tests using laboratory and planetary measurements-II: H2 (and He) broadening and the atmospheres of Jupiter and Saturn Fulltext Access 19 Pages 2006
Comparative studies of the reflectance and degree of linear polarization of particulate surfaces and independently scattering particles Fulltext Access 19 Pages 2006
DDA simulations of light scattering by small irregular particles with various structure Fulltext Access 19 Pages 2006
Measurements and theoretical calculations of N2-broadening and N2-shift coefficients in the ν2 band of CH3D Fulltext Access 19 Pages 2006