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  • Atomic, Molecular and Optical Physics  (3)
  • Life Sciences (general)  (2)
  • 1
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1705-1712 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The omega model is reviewed in the case of a three-electron function and the omega function determined for the lithium atom ground state by using a procedure based on Brillouin' theorem. The resulting function is analyzed in terms of natural configurations, and the correlation coefficient determined as a function of the distance to the nucleus. It is found that the omega function is essentially equivalent to two configurations built up with the occupied NO' and that the model introduces mainly correlation at large distance. These results contrast with those obtained for the beryllium atom using the same model.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio calculations at the MP2/6-31G*//HF/3-21G* level have been carried out to study Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide. The CH ··· O electrostatic interaction detected in some of the transition structures located could be decisive in the control of the exo/endo stereoselectivity of this type of reaction. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 493-504 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), “projected” on the singlet ground state. A procedure for determining the MOs is given and applied to the BeH2 ground state. Equivalent split shell and localized MOs are found. The Be orbitals are seen to exhibit sp hybridization and the localized valence MOs are found to produce - 13.7 kcal/mol localization energy. Multistructural calculations are carried out and show that the present approach is able to describe localized and well-oriented bonds whenever the molecule under study presents only a single well-defined nonresonant chemical structure. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The best yields and productivities of 0.38 g · g-1 and 0.35 g · l-1 h-1, respectively, for the propionic acid production in a batchsystem using sugar-cane final molasses as carbon source were obtained when an initial TRS concentration of 50 g · l-1 was used.It was obvious that this process is severely inhibited by the acids produced and the most drastic effect (μ = 0) was at a TVA concentration near to 250 mmol · l-1, independently of the initial TRS concentration employed.A generalizated equation of noncompetitive inhibition was adjusted: \documentclass{article}\pagestyle{empty}\begin{document}$$\mu = \frac{{\mu _{\max } }}{{1 + \left( {\frac{{TVA}}{{K_{\rm P} }}} \right)^n }}$$\end{document} and kinetic inhibition constants for each initial TRS concentration studied were estimated.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 5
    ISSN: 0138-4988
    Schlagwort(e): Life Sciences ; Life Sciences (general)
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: Growth inhibition of Candida utilis NRRL Y-660 took place in molasses stored at 60°C for 120 days. The specific growth rate (μmax) was reduced from 0.42 h-1 to 0.200 h-1 as a result of a lack of affinity from the microorganism to the substrate and the increasing maintenance necessities. The Ks values arose from 1.40 mg/ml to 4.28 mg/ml within the whole experiment. At the same time, the maintenance coefficient (m) increased from 0.250 to 3.80 mg/ml. In a continuous culture the “wash-out” conditions were reached at dilution rate values (D) close to 0.40 h-1. The process productivity decreased up to 15% from its original value in fresh molasses.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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