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  • Computational Chemistry and Molecular Modeling  (4)
  • Life Sciences (general)  (2)
  • 1
    Electronic Resource
    Electronic Resource
    The omega function for the lithium atom (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1705-1712 
    Details
    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 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.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290604
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 493-499 
    Details
    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: 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.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 3
    Electronic Resource
    Electronic Resource
    A study of the molecular orbital localization into an extended Hartree - Fock approach: Application to the BeH2 ground state (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 493-504 
    Details
    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: 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.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    Production of propionic acid by microbiological way. Part 1. Influence of the initial sugars and product concentrations (1992)
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 12 (1992), S. 269-276 
    Details
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: 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.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/abio.370120403
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    The influence of MAILLARD's reaction in sugar cane molasses on the kinetic fermentation parameters of Candida utilis NRRL Y-660 (1994)
    Berlin : Wiley-Blackwell
    Acta Biotechnologica 14 (1994), S. 53-59 
    Details
    ISSN: 0138-4988
    Keywords: Life Sciences ; Life Sciences (general)
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: 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.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/abio.370140109
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Theoretical analysis of the role of the solvent on the reaction mechanisms: One-step versus two-step ketene-imine cycloaddition (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 479-487 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The effect of correlation energy, basis set size, zero-point energy (ZPE) correction, and solvation on the reaction mechanism of the ketene-imine cycloaddition reaction has been investigated. The electrostatic solvent effect was studied with a self-consistent reaction field method in which the solvation energy is obtained using a multipole expansion of the molecular charge distribution. The ab initio results have been analyzed by means of a theoretical method based on the expansion of the MOs of the supermolecule in terms of those of the reactants and the performance of the configuration analysis. In gas phase, due to the correlation energy and/or the ZPE corrections, the reaction is predicted to be a one-step process. In solution, the stabilization of the charge-transferred configurations results in the occurrence of a very stable, Zwitterionic intermediate giving a two-step mechanism. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150502
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    Paper (German National Licenses)
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