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  • Chemistry  (39)
  • Atomic, Molecular and Optical Physics  (2)
  • 42.60  (1)
  • 1
    ISSN: 1432-0649
    Keywords: 32 ; 35 ; 42.65 ; 32 ; 33 ; 42.60
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 959-973 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The bond critical points of the binary hydrides formed by the elements of the first two rows of the periodic table have been calculated. Particular attention has been paid to the basis-set dependence of the bond critical points at the experimental equilibrium geometries, or where necessary at model geometries. With the exception of H2S, stepwise extension of the basis set leads to a smooth convergence of the bond critical points to a set of values which appear to converge to the Hartree-Fock limit. For H2S it is shownb that the position of the bodn critical point is not only more sensitive to the presence of polarization functions in the basis set, but depends strongly on the orbital exponents of the polarization functions. Extensive optimizations of the exponents of the polarization functions have been carried out with the (12s9p/5s) basis set for second-row hydrides. The effects of contracting the Huzinaga basis sets have been examined.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 255-261 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pair distribution functions evaluated for the 23S state of the helium isoelectronic sequence from the Hart and Herzberg correlated wave functions and those corresponding to the Hartree-Fock approximation are used to determine the shape of the corresponding Coulomb holes. As a consequence of a discontinuity in the Hartree-Fock solution between He and Li+, the Coulomb hole has a different shape for He than for Li+ and the other isoelectronic ions.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 18 (1989), S. 373-386 
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Domoic acid is a naturally occurring amino acid, formerly available in limited amounts as a natural product of some algae of the family Rhodomelaceae. As the result of a recent incidence of toxicity in cultured blue mussels (Mytilus edulis) from a highly localized region of Atlantic Canada, useful amounts of this substance are likely to become available in the near future. Domoic acid is an important substance for fundamental studies in neurobiology as it possesses the highest affinity amongst known substances for the kainate receptors of the central nervous system. The present work describes fast atom bombardment (FAB) mass spectra of domoic acid, and of some of its isomers present in minor quantities in contaminated mussel extracts. These FAB spectra are subject to interferences from beam-inducced reduction reactions associated with matrices such as glycerol, but not with others such as 3-nitrobenzyl alcohol. Tandem mass spectrometry of the MH+ ions from these compounds is also reported. As a more feasible approach to quantitative analysis at trace levels, formation of the volatile tert-butyldimethylsilyl derivatives has been investigated and shown to be highly promising.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 14 (1987), S. 281-287 
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fragment ion spectra obtained from collision-induced decomposition of protonated molecular ions have been used to determine amino acid sequences of several physalaemin-like peptides which were recently purified from rabbit stomach. This technique was chosen because the peptides were available in microgram quantities and were anticipated to contain pyroglutamate as the blocked N-terminal residue. Such spectra of several synthetic analogs of the naturally occurring peptides were obtained and analyzed to confirm the veracity of this peptide sequencing strategy. In addition, methyl ester derivatives of these synthetic peptides provided a crucial test for the spectral interpretation via the mass shifts thus induced.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 6
    ISSN: 0887-6134
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The establishment of reliable values for concentrations of 16 priority pollutant polycyclic aromatic hydrocarbons (PAH) in a suite of marine sediment reference materials included an examination of the methods used to determine such compounds. Results from the five techniques used indicate large method biases. The biases arise from chemical interferences in methods which use non-selective measuring systems with separation techniques which do not first completely resolve the analytes; e.g., single-parameter optical detectors with high performance liquid chromatographic (HPLC) techniques or a flame ionisation detector (FID) with capillary column gas chromatographic (GC) methods. Measurement by a mass spectrometer with HPLC and GC removes much of the method bias. Results for a representative sediment are discussed to illustrate these conclusions.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 19 (1973), S. 1016-1024 
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Conformational energy calculations based on describing the deformation of chemical bonds by energy functions allow the prediction of molecular geometries, heats of formation, vibrational frequencies, and gas-phase thermodynamic functions of compounds which contain bonds or groups of bonds whose properties are transferable from molecule to molecule.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 8
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fragmentation reactions of both metastable and collisionally activated dications, formed by electron impact ionization of heterocyclic fused-ring aromatic compounds containing more than one nitrogen atom, were investigated. This work is an extension of similar work on analogous compounds containing just one nitrogen atom and on the related polycyclic aromatic hydrocarbons. The results obtained are interpreted in terms of mechanistic proposals concerning the competition between charge-separation and neutral-expulsion reactions, based on variations in diradical character with increasing molecular size and nitrogen content of these molecular dications.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 27 (1992), S. 151-155 
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A scan law is derived for the detection of fragment ions formed by collisional activation (CA) of a multiply charged precursor in a floated collision cell of a tandem mass spectrometer. Comparisons of the CA spectra of multiply charged ions obtained in either a floated or a grounded collision cell demonstrate the benefits associated with raising the collision cell above ground potential. In addition to the advantages observed for singly charged ions, floating the collision cell increases the transmission of multiply charged ions through the first mass spectrometer by permitting higher source potentials to be used. This technique also increases the detection efficiency for products of charge separation reactions, which may prove useful in the charge state assignment of the fragment ions.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 2 (1988), S. 41-46 
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Dynamically-correct branching ratios can be measured in a XQQ tandem mass spectrometer (MS/MS) under single-collision conditions when the key MS/MS parameters are properly selected to correct for reaction-induced mass discrimination within the RF-only quadrupole mass filter (Q2). The energy dependence of the cross-section, σ(E), for the reaction N2+· + SF6 → N2+SFx+ (x = 1-5) was measured in the NBS triple quadrupole (QQQ) tandem mass spectrometer. For P≃0.02-0.13 mTorr and E ≃ 5-60 eV (Lab) [the range of collision energies used for collisionally activated dissociation (CAD)], identical σ(E) were measured from both the rate of reactant ion decay and the rate of product ion formation. Therefore, these σ values are substantially free from kinetic interferences (i.e., no back reactions, no impurity reactions, no scattering losses, minimal fringing fields, no mass discrimination, well-defined gas target, etc.). Moreover, there is probably no significant systematic error in our measurements of the absolute σ values for N 2+· + SF6 → N2+SFx+ (x = 1-5) because the σ values we measured with this same technique for Ne +·+ Ne → Ne+Ne+·, Ar+· + Ar → Ar+Ar+·, and Ar+·+N2 → Ar+N2+· agreed well with literature values obtained with several well-established techniques.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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