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  • Polymer and Materials Science  (19)
  • Engineering General  (5)
  • Atomic, Molecular and Optical Physics  (3)
  • organoiron  (2)
  • Wiley-Blackwell  (29)
  • American Chemical Society
  • Cell Press
  • 1990-1994  (29)
  • 1930-1934
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  • Wiley-Blackwell  (29)
  • American Chemical Society
  • Cell Press
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  • 1
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A series of Melanin-concentrating hormone (MCH) fragments have been synthesized and their biological activities compared with the parent peptide. The substructural units, 5-14 linear and 5-14 cyclic, have been used as models for MCH -  in 1H-nmr conformational studies. Conformational features predicted by molecular dynamics analyses find support in the nmr experiments.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 557-568 
    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: A study of the electronic structure and spectroscopy of models of C60 and C70 cage structures has been carried out using the intermediate neglect of differential overlap (INDO) model Hamiltonian. The geometry for these cages was obtained using gradient-driven methods, and at least in the case of C60, where information is available, is in good accord with the calculations of others. Using a small active space of only single excitations, both configuration interaction (CI) and random phase approximations (RPA) yield spectra in excellent agreement with that obtained from recent experiments. The oscillator strength of the band calculated at ∼47000 cm-1, however, dramatically diminishes as the active space is increased, even though the sum rule increases. We discuss this interesting observation as well as the calculated structure and spectrum of C70.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 327-342 
    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 local origin/local orbital (LORG) method of Hansen and Bouman has been implemented with the intermediate neglect of differential overlap Hamiltonian for spectroscopy (INDO/S). The method is shown capable of demonstrating the inductive effects associated with electron-withdrawing substituents through the diamagnetic shielding term. In addition, the method is capable of differentiating chemical shift in differing bond environments. The calculated paramagnetic contribution, however, is deficient for substituents that saturate the minimal basis such as oxygen and fluorine, which severely limits the general utility of the procedure. Through the utilization of reduced linear equations for the paramagnetic term, the method is amenable to any molecule for which a self-consistent field can be performed and therefore can potentially be used to study very large systems. At present, however, the LORG method when used with the rapid INDO/S model Hamiltonian does not reliably reproduce the paramagnetic contribution to the shielding.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 475-486 
    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: We examine the effect on calculated oscillator strengths for electronic transitions caused by reintroducing the nodes of valence orbitals in effective core methods through a simple Schmidt orthogonalization. This refinement is then tested within the Intermediate Neglect of Differential Overlap (INDO) model, a valence orbital only model, in both configuration interaction and Random-Phase Approximation (RPA) calculations. It is shown that the differences in oscillator strengths calculated using the dipole-length and dipole-velocity formulations are reduced somewhat for π → * transitions and significantly for n → π* transitions. The oscillator strengths calculated from the dipole-length formalism by the RPA model are in best accord with experiment. © 1992 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 30 (1992), S. 1589-1600 
    ISSN: 0887-624X
    Schlagwort(e): reactivity ; amines ; functional polymers ; anhydride ; carbonxylic acid ; crosslink ; Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Reactive melt processing of different types of diamines with polyethylene containing carboxylic acid groups and polystyrene containing anhydride groups was carried out. The reactivity of primary, secondary, and tertiary diamines with these acid polymers was determined using various techniques. Molecular weight increases due to crosslinking were observed through (1) changes in the torque during the reactive processing, (2) decrease in melt flow indices, and (3) decrease in solubility of the reaction products. The chemical compositions of the reaction products were examined by Fourier transform infrared (FTIR) spectroscopy. Thermal analysis using differential scanning calorimetry (DSC) was carried out to determine the crystallization behavior, glass transition temperatures, and thermal stabilities of the reaction products. Results show that the primary amine is the most reactive towards carboxylic acid or anhydride groups followed by the secondary and then the tertiary amine. Anhydride groups on polymers are of higher activity towards secondary or primary amino groups than carboxylic acid groups in the nucleophilic acyl substitution reactions. Reaction products crosslinked with the primary diamine are less stable than their parent acidic polymers. On the other hand, crosslinking with the secondary or tertiary diamine gives products with higher thermal stability than the parent acidic polymers. The formation of reversible and irreversible crosslinks with different types of diamines is also reported. © 1992 John Wiley & Sons, Inc.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
    Digitale Medien
    Digitale Medien
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 31 (1993), S. 641-651 
    ISSN: 0887-624X
    Schlagwort(e): cascade polymers ; dendritic polymers ; arborols ; dendrimers ; starburst polymers ; nomenclature ; Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Cascade (dendritic) polymers are discrete, highly branched, monodisperse polymers that possess branching patterns described by a mathematical progression. A systematic nomenclature that accurately represents these molecules is described. © 1993 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 7
    Digitale Medien
    Digitale Medien
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 32 (1994), S. 1691-1702 
    ISSN: 0887-624X
    Schlagwort(e): grafting ; basic functionalization ; free radical polymerization ; methacrylate ; Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The grafting of 2-(dimethylamino)ethyl methacrylate (DMAEMA) onto two model hydrocarbons, squalane and n-eicosane, and to linear low density polyethylene (LLDPE) has been investigated. The results of the study indicate that a high reaction temperature, 160°C, and a low concentration of monomer, less than 0.3 M, are optimum conditions for the grafting reaction. Reaction products, which consisted of grafted hydrocarbons and poly(DMAEMA), were separated by solvent extraction and vacuum distillation; samples were then analyzed by NMR and FTIR spectroscopy and size exclusion chromatography. 1H-NMR spectroscopy indicates that grafted squalane contained approximately 6 DMAEMA units per squalane residue. 1H- and 13C-NMR and molecular weight studies strongly suggest that the grafts onto the model hydrocarbons consist of single DMAEMA units. Results of the melt grafting of DMAEMA onto LLDPE show that the grafting efficiency and degree of grafting are substantially lower than were expected from the model system. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 8
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 34 (1992), S. 419-441 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: A generalized curvilinear co-ordinate Taylor weak statement implicit finite element algorithm is developed for the two-dimensional and axisymmetric compressible Navier-Stokes equations for ideal and reacting gases. For accurate hypersonic simulation, air is modelled as a mixture of five perfect gases, i.e. molecular and atomic oxygen and nirogen as well as nitric oxide. The associated pressure is then determined via Newton solution of the classical chemical equilibrium equation system. The directional semi-discretization is achieved using an optimal metric data Galerkin finite element weak statement, on a developed ‘companion conservation law system’, permitting classical test and trial space definitions. Utilizing an implicit Runge-Kutta scheme, the terminal algorithm is then non-linearly stable, and second-order accurate in space and time on arbitrary curvilinear co-ordinates. Subsequently, a matrix tensor product factorization procedure permits an efficient numerical linear algebra handling for large Courant numbers. For ideal- and real-gas hypersonic flows, the algorithm generates essentially non-oscillatory numerical solutions in the presence of strong detached shocks and boundary layer inviscid flow interactions.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 9
    Digitale Medien
    Digitale Medien
    Chichester [u.a.] : Wiley-Blackwell
    International Journal for Numerical Methods in Engineering 35 (1992), S. 203-218 
    ISSN: 0029-5981
    Schlagwort(e): Engineering ; Engineering General
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Mathematik , Technik allgemein
    Notizen: This paper considers accelerated bisection methods for calculating the eigenvalues of symmetric tridiagonal and quindiagonal matrices using cubic polynomial interpolation, as well as first and second order Newton iteration. Recursive relations based on the Sturm sequences are presented for the Newton type methods. The relations use a convenient scaling which retains the relative magnitudes in the iterative schemes but which avoids numerical overflow. Numerical examples show a significant increase in convergence rate.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 10
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Angewandte Makromolekulare Chemie 181 (1990), S. 1-22 
    ISSN: 0003-3146
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Physik
    Beschreibung / Inhaltsverzeichnis: Das Pfropfen von 2-(Dimethylamino)ethyl methacrylat (DMAEMA) auf lineares Polyethylen niedriger Dichte (LLDPE) in der Schmelze wurde mittels Messungen des Monomerumsatzes, des Pfropfgrades und der Pfropfeffizienz untersucht. Die Ergebnisse zeigen, daß das Pfropfen von DMAEMA auf LLDPE bereits bei niedrigen Temperaturen von etwa 90°C in der Schmelze durchgeführt werden kann, obwohl der Schmelzpunkt von LLDPE bei etwa 120°C liegt. Wenn die Pfropfreaktion bei zu hohen oder zu niedrigen Temperaturen durchgeführt wird, kann nur ein sehr niedriger Pfropfgrad beobachtet werden. Hohe Reaktionstemperaturen begünstigen die Polymervernetzung, was sich im Absinken des Schmelzindex bemerkbar macht. Die meisten Pfropfvorgänge werden während der Anfangsphase der Reaktion (unter den vorliegenden Bedingungen während der ersten 3 min) beobachtet. Eine Verlängerung der Reaktionsdauer über diesen Zeitraum hinaus führt zu verstärkter Vernetzung und erhöhter Produktion des Homopolymeren, was die Effizienz des Prozesses verringert. Organische Peroxide sind über einen weiten Halbwertszeitenbereich effektive Initiatoren der Pfropfreaktion, während Azoinitiatoren keine Pfropfung bewirken.
    Notizen: Grafting of 2-(dimethylamino)ethyl methacrylate (DMAEMA) on linear low density polyethylene (LLDPE) in the melt has been studied through measurements of monomer conversion, the degree of grafting and the grafting efficiency. Results show that the grafting of DMAEMA on LLDPE can be carried out in the melt at temperatures as low as 90°C even though the melting point of the LLDPE is as high as 120°C. When the grafting reaction is carried out at too low or too high temperature, a low degree of grafting is observed. High reaction temperature favoured crosslinking of the polymer as indicated by decreasing melt flow index. Most of the grafts were obtained during the early period of the reaction (before 3 min under the reaction conditions used). Further increase in reaction time increased crosslinking and also produced more homopolymer, thus decreasing the grafting efficiency. Organic peroxides are effective initiators for the grafting reaction over a broad range of half-lives while azo initiators do not produce grafting.
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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