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  • Artikel  (12)
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  • Artikel: DFG Deutsche Nationallizenzen  (12)
  • Atomic, Molecular and Optical Physics  (8)
  • Chemical Engineering  (4)
  • 1990-1994  (12)
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  • Artikel  (12)
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  • Artikel: DFG Deutsche Nationallizenzen  (12)
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  • 1
    Digitale Medien
    Digitale Medien
    Eigenvector and eigenvalues of some special graphs. IV. Multilevel circulants (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 105-116 
    Details
    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 multilevel circulant is defined as a graph whose adjacency matrix has a certain block decomposition into circulant matrices. A general algebraic method for finding the eigenvectors and the eigenvalues of multilevel circulants is given. Several classes of graphs, including regular polyhedra, suns, and cylinders can be analyzed using this scheme.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560410111
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  • 2
    Digitale Medien
    Digitale Medien
    Net signs of molecular graphs: Dependence of molecular structure (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 87-95 
    Details
    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 concept of internal connectivity associates to each eigenvector of the molecular graph a graph with signed edges. We show that the respective edge signs can be deduced without knowing the graph eigenvectors. The dependence of the edge signs on molecular structure is elucidated. The sign of an edge whose end vertices are νr and νs is found to be the result of separate interactions through all paths connecting the vertices νr and νs. The analysis of the edge signs is particularly simple in the case of acyclic systems. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560490204
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  • 3
    Digitale Medien
    Digitale Medien
    Topological analysis of eigenvalues of particle in one- and two-dimensional simple quantal systems: Net sign approach (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 59-70 
    Details
    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: Simple net sign analysis has been carried out for particle in one- and two-dimensional boxes and harmonic oscillators. The conclusion that no simple rule for the ordering of eigenvalues of two-dimensional systems can be drawn is conjectured. Cyclobutadiene, naphthalene, benz-cyclobutadiene, biphenylene, biphenyl, and p-terphenyl are found to behave topologically as particle in either type of potential. Benzene, anthracene, naphthacene, and pentacene are found to behave topologically as particle in a two-dimensional harmonic oscillator. This analysis provides the physical basis for the net sign approach in the signed graph theory.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560390108
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  • 4
    Digitale Medien
    Digitale Medien
    Non-Newtonian and isothermal analysis of flow of poly(methyl methacrylate) in a model twin screw extruder. Part I (1994)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 34 (1994), S. 986-994 
    Details
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The flow analysis network (FAN) method was modified to analyze the flow of poly(methyl methacrylate) (PMMA) in a model counter-rotating nonintermeshing screw extruder. The numerical prediction of the pressure profiles was compared with the experimental results. Flow patterns in the screw elements of the model counter-rotating nonintermeshing twin screw extruder were also predicted. A new flow path method was developed to calculate the residence time distribution. This result will be applied to analyze the flow during the reaction in the model twin screw extruder.
    Zusätzliches Material: 21 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/pen.760341207
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  • 5
    Digitale Medien
    Digitale Medien
    Nonlinear wave theory for dynamics of binary distillation columns (1991)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 37 (1991), S. 705-723 
    Details
    ISSN: 0001-1541
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: A major difficulty in control of distillation columns stems from their nonlinear behavior, especially of columns producing high-purity products. Based on a previous development that adapted fixed-bed theories to simple countercurrent processes, this study has established a nonlinear wave theory for the nonlinear and distributed dynamics of binary distillation columns by including the effects of reflux, reboil, and combination of sections. This theory clearly elucidates the intriguing dynamic behavior of distillation columns such as high steady-state gains, large response lags, strong dependence of dynamics on the magnitudes and directions of disturbances, and asymmetric dynamics of the transitions between two steady states. It also underlines the inadequacy of conventional linearized models for high-purity columns. With fairly simple mathematics, this nonlinear wave approach may be useful for model development, control system design, dual-composition control, and feedforward control.
    Zusätzliches Material: 18 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/aic.690370509
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  • 6
    Digitale Medien
    Digitale Medien
    Applications of molecular dynamics simulations coupled with Harris functional approximation to argon (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 527-537 
    Details
    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 have demonstrated molecular dynamics simulations using a combination of the classical molecular dynamics with density functional theory for argon clusters. Three different molecular dynamics schemes, which differ in their treatment of the potential energy and forces, have been carried out. The first uses a Lennard-Jones potential. In the second, the potential is computed using the Harris functional, and in the third, a combination of Lennard-Jones and Harris functional potentials is used. In addition to direct examination of the trajectories, the velocity autocorrelation function and its power spectrum have been computed to demonstrate the agreement between these three methods. The present studies show that a scheme that used a combination of model potentials and density functional theory provides a very useful tool for the dynamics simulation of systems that contain some fragments in which the analytical model potentials are not available. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560490415
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  • 7
    Digitale Medien
    Digitale Medien
    The thermal deprotection process in an e-beam exposed phenolic-based polymer (1992)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 32 (1992), S. 1589-1594 
    Details
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: In our current work, we have examined the e-beam sensitivity and thermal processing behavior of pure PBOCST [poly(tert-butoxycarbonyloxystyrene)]. An alkali soluble latent image can be generated in the PBOCST by e-beam exposure followed by a post-exposure bake (PEB) at relatively high temperatures (140 to 150°C). Pattern wet development operates on the same basis as a PBOCST/acid generator two component system. Deprotection, accelerated by the exposure, yields alkali soluble areas, while unexposed areas remain insoluble. Sensitivities of 5 to 10°C/cm2 and contrasts of 6 to 10 have been measured. Complete TBOC deprotection results in a film thickness loss of 35 to 40% as CO2 and isobutene are evolved. A laser interferometer/hotplate setup was used to track film thickness with time during the thermal deprotection process. IR analysis confirmed the correlation between conversion and thickness. It was found that a slow initial conversion rate was followed an exponentially steep rise in rate after 50% conversion. Activation energies were on the order of 30 kcal/mol. It was concluded that thermolysis in both exposed and unexposed resist occurred during the PEB, but that the difference in extent of conversion on exposure was sufficient to generate a pattern.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/pen.760322108
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  • 8
    Digitale Medien
    Digitale Medien
    Non-Newtonian and non-isothermal analysis of flow during polymerization of methyl methacrylate in a model twin screw extruder. Part II (1994)
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 34 (1994), S. 995-1004 
    Details
    ISSN: 0032-3888
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Maschinenbau , Physik
    Notizen: The flow analysis network (FAN) method was modified to analyze the flow during polymerization of methyl methacrylate (MMA) in a model counter-rotating nonintermeshing screw extruder. The shear viscosity of the reactive mixture in the twin screw extruder was considered as a mixture of polymer and monomer. Thus, the reaction viscosity of the mixture of polymer and monomer was taken to be an explicit function dependent on the shear rate, temperature, conversion, and molecular weight. A new flow path method was developed to calculate the residence time distribution, which related to the degree of conversion. The numerical prediction of the velocity, temperature, viscosity, and pressure profiles during reaction in the model twin screw extruder is described.
    Zusätzliches Material: 19 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/pen.760341208
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  • 9
    Digitale Medien
    Digitale Medien
    Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 773-784 
    Details
    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 correlation of 2D conjugation and the nonlinear properties of a series of polycyclic aromatic compounds were studied by performing semiempirical calculations using the MOPAC package. For linear polyacenes, both linear and nonlinear properties are found to be increased as the number of six-membered rings increases. In general, the polarizabilities, 〈α〉, and second hyperpolarizabilities, 〈γ〉, are found to correlate very well with total resonance energies. In the case of first hyperpolarizabilities, 〈β〉, symmetry is the dominating factor. © 1992 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560440508
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  • 10
    Digitale Medien
    Digitale Medien
    Quantum chemistry study on B14, B142-, and B14H142- (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 173-179 
    Details
    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 structure of B14, B142-, and B14H142- in octahedral symmetry has been investigated by ab initio calculations at the STO-3G and 4-31G levels. The relationship of molecular orbitals among them has been analyzed and it can be found that the number of valence bonding orbitals of high borane obeys the Wade rule. The similarities and difference between boron clusters and carbon clusters are also discussed. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560500302
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