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  • Analytical Chemistry and Spectroscopy  (5)
  • Biochemistry  (4)
  • Chemical Engineering  (2)
  • Electron microscopy  (2)
  • Wiley-Blackwell  (13)
  • Copernicus
  • 1
    Electronic Resource
    Electronic Resource
    A mixed-integer nonlinear programming algorithm for process systems synthesis (1986)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 592-606 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The problem of synthesizing processing systems via simultaneous structural and parameter optimization is addressed in this paper. Based on a superstructure representation for embedding alternative configurations, a general mixed-integer nonlinear programming (MINLP) framework is presented for the synthesis problem. An efficient outer-approximation algorithm is described for the solution of the underlying optimization problem, which is characterized by linear binary variables and continuous variables that appear in nonlinear functions. The proposed algorithm is based on a bounding sequence that requires the analysis of few system configurations, and the solution of a master problem that identifies new candidate structures. Application of the proposed algorithm is illustrated with the optimal synthesis of gas pipelines.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690320408
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  • 2
    Electronic Resource
    Electronic Resource
    Simultaneous optimization and heat integration of chemical processes (1986)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 123-138 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A procedure is proposed for simultaneously handling the problem of optimal heat integration while performing the optimization of process flow sheets. The method is based on including a set of constraints into the nonlinear process optimization problem so as to insure that the minimum utility target for heat recovery networks is featured. These heat integration constraints, which do not require temperature intervals for their definition, are based on a proposed representation for locating pinch points that can vary according to every set of process stream conditions (flow rates and temperatures) selected in the optimization path. The underlying mathematical formulations correspond to nondifferentiable optimization problems, and an efficient smooth approximation method is proposed for their solution. An example problem on a chemical process is presented to illustrate the economic savings that can be obtained with the proposed simultaneous approach. The method reduces to simple models for the case of fixed flow rates and temperatures.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690320114
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  • 3
    Electronic Resource
    Electronic Resource
    Fast atom bombardment/collisional activation mass spectrometry of β-D-mannosyl-(1→4)-β-D-N-acetylglucosaminyl (1→N) urea and related compounds (1988)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 2 (1988), S. 95-97 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: A new compound, obtained during the isolation of oligosaccharides from the urine of two brothers affected with inherited β-mannosidase deficiency, has been investigated using fast atom bombardment ionization and MS/MS techniques. The compound could be characterized as an N-acetylglucosamine molecule linked to a hexose and a urea molecule.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290020508
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  • 4
    Electronic Resource
    Electronic Resource
    Fast-atom bombardment tandem mass spectrometry of phosphohydroxylysine and related phosphohydroxy amino acids (1989)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 3 (1989), S. 76-78 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: Phosphohydroxylysine a compound found in the urine of two patients with a possible inborn error of hydroxylysine metabolism, and related phosphohydroxycompounds were investigated with fast-atom bombardment tandem mass spectrometry techniques. This resulted in a reliable and quick identification method for phospho amino acids in general.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290030307
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  • 5
    Electronic Resource
    Electronic Resource
    Transmission mechanisms of inter-proton long-range couplings in substituted anisolesPart of a PhD Thesis (A.R.E.) to be presented to the University of Buenos Aires. (1981)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 17 (1981), S. 199-203 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Inter-proton long-range and ring couplings were measured in o-anisaldehyde and in seven disubstituted anisoles. In order to investigate the transmission mechanisms of long-range couplings with the methoxy group, partially restricted molecular orbital (PRMO) calculations were carried out within the FPT-INDO method on o-anisaldehyde. σ- and π-electron, and through-space transmitted components were separated. For the energetically favoured trans-OMe conformation a through-space component was found for the couplings of the methyl protons with the ortho-proton, and it was found that its sign, as well as its magnitude, depends on their relative positions. If free rotation, however, is assumed for the methyl group, the averaged value for this coupling constant is negative.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270170314
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  • 6
    Electronic Resource
    Electronic Resource
    Mass spectra of benzenesulfonylhydrazides (1974)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 8 (1974), S. 413-414 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mass spectrometry of substituted benzenesulfonylhydrazides (X.C6H4.SO2NHNH2) has been studied, with X = p-CH3, H, p-CH3O and p-Br. The intensities of [X—C6H4SO2]+ and [X—C6H4]+ follow the Hammett relationship [In(Z/Z0) =ρδp+] with ρ of 0.375 and 2.37, respectively.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210080145
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  • 7
    Electronic Resource
    Electronic Resource
    The identification of (E)-2-methylglutaconic acid, a new isoleucine metabolite, in the urine of patients with β-ketothiolase deficiency, propionic acidaemia and methylmalonic acidaemia (1982)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 9 (1982), S. 1-5 
    Details
    ISSN: 0306-042X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The identification of (E)-2-methylglutaconic acid, a ‘new’ metabolite of isoleucine, is described. The substance was detected in urine samples from patients with propionic acidaemia, methylmalonic acidaemia and so-called β-ketothiolase deficiency; in the majority of cases together with N-tiglylglycine. (E)-2-Methylglutaconic acid is thought to be the end product of the 3-methylcrotonyl-CoA carboxylase-catalysed carboxylation of tiglyl-CoA. Prerequisites for the quantitative gas chromatographic analysis of the unstable 2- (and 3-) methylglutaconic acid ditrimethylsilyl ester are given.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bms.1200090102
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  • 8
    Electronic Resource
    Electronic Resource
    Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)2 and (HF)2 additions to ethylene (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 481-488 
    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 addition of HCl and (HCl)2 to ethylene is theoretically studied by means of ab initio SCF techniques using the 3-21G basis set. A statistical thermodynamics analysis is also carried out. When a comparison is made with the HF and (HF)2 additions to ethylene, the general fact of the catalytic action of the second HX molecule in the (HX)2 complex is revealed. The behavior of HF, however, is very different from that of HCl, since in the former case the driving force in the termolecular transition state is the bonding between fluorine and carbon, while in the latter case the driving force is the bonding between carbon and hydrogen, as generally accepted for electrophilic reactions. The use of density plots of the transition states on the plane of the cycle allows us to conclude that, while both HF and HCl termolecular transition states are hexacyclic, the bimolecular transition state of the HCl addition is bicentric and not tetracentric as previously reported.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080428
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  • 9
    Electronic Resource
    Electronic Resource
    Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 170-180 
    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: An ab initio 3-21G study of the direct addition of HF to C2HnF(4-n), with n = 0 to 4, has been performed to investigate the effect of the substituent on the reaction. Geometry optimization of all charge-transfer complexes and transition states has been done. Standard analysis of activation energies of addition reactions, vibrational and thermodynamical analysis, as well as Morokuma energy decomposition, BSSE correction, PMO analysis, and Pauling bond orders were used to explain the results. A subset of the reactions, including that of C2H4 as reference one and the two most favorable cases, was also studied at the MP2/6-31G(d,p)//HF/6-31G(d,p) level. The barriers so obtained are in agreement with the indirectly found from experimental data. It was found that the effect of the substituent is not monotonic for the additions. Decomposition of the interaction energy is shown to be adequate to explain this nonmonotonic behavior. The implications for laser chemistry of the addition of hydrogen halides to fluorosubstituted olefins is briefly discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110203
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  • 10
    Electronic Resource
    Electronic Resource
    Vibrational Stark effect: Theoretical determination through the semiempirical AM1 methodA contribution from the “Grup de Química Quántica de l'institut d'Estudis Catalans” (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 821-829 
    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 vibrational Stark effect of a series of small molecules has been calculated by means of the semiempirical AM1 method through addition of the electron-field interaction term in the one-electron Hamiltonian. Optimized geometrical parameters along with harmonic frequencies and line intensities are determined for different strengths of the applied uniform electric field. The perturbed spectra are compared with theoretical studies carried out at the ab initio level and with experimental results. The vibrational Stark effect of the retinal molecule is also computed, showing that this kind of study is feasible in systems of biochemical interest. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130705
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