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  • 1
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    Normierungen von Zeichenfolgen als erster Schritt des Match - Zur Dublettenbehandlung im Kooperativen BibliotheksverbundBerlin-Brandenburg - (1999)
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    Publikationsdatum: 2020-03-11
    Beschreibung: Im Kooperativen Bibliotheksverbund Berlin-Brandenburg (KOBV) wird die verteilte Suche in heterogenen Datenbank mit einer integrierten Dublettenerkennung und -zusammenfuehrung realisiert. Beschrieben werden die einzelnen attributspezifischen Normierungsschritte, die dem eigentlichen Vergleich (MATCH) zweier Datensätze vorangehen.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
    Materialart: reportzib , doc-type:preprint
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  • 2
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    Partial Wigner Transforms and the Quantum--Classical Liouville Equation (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: In molecular dynamics applications there is a growing interest in mixed quantum-classical models. The {\em quantum-classical Liouville equation} (QCL) describes most atoms of the molecular system under consideration by means of classical phase space density but an important, small portion of the system by means of quantum mechanics. The QCL is derived from the full quantum dynamical (QD) description by applying the Wigner transform to the classical part'' of the system only. We discuss the conditions under which the QCL model approximates the full QD evolution of the system. First, analysis of the asymptotic properties of the Wigner transform shows that solving the QCL yields a first order approximation of full quantum dynamics. Second, we discuss the adiabatic limit of the QCL. This discussion shows that the QCL solutions may be interpretated as classical phase space densities, at least near the adiabatic limit. Third, it is demonstrated that the QCL yields good approximations of {\em non-adiabatic quantum effects,} especially near so-called {\em avoided crossings} where most quantum-classical models fail.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 3
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    Wo bleibt der Aufzug? (1999)
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    Publikationsdatum: 2020-11-13
    Beschreibung: Dieser Artikel gibt eine allgemeinverständliche Einführung in die spezielle Problematik kombinatorischer Online-Problem am Beispiel der Fahrstuhlsteuerung.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
    Materialart: reportzib , doc-type:preprint
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  • 4
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    Der Schnellste Weg zum Ziel (1999)
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    Publikationsdatum: 2020-08-05
    Beschreibung: Wir geben eine Einführung in die Mathematik von und mit Wegen. Nicht auf dem kürzesten, aber auf einem hoffentlich kurzweiligen Weg!
    Schlagwort(e): ddc:000
    Sprache: Deutsch
    Materialart: reportzib , doc-type:preprint
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  • 5
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    Markowitz Revisited: Single-Period and Multi-Period Mean-Variance Models (1999)
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    Publikationsdatum: 2021-02-01
    Beschreibung: Mean-variance portfolio analysis provided the first quantitative treatment of the tradeoff between profit and risk. We investigate in detail the interplay between objective and constraints in a number of single-period variants, including semi-variance models. Particular emphasis is laid on avoiding the penalization of overperformance. The results are then used as building blocks in the development and theoretical analysis of multi-period models based on scenario trees. A key property is the possibility to remove surplus money in future decisions, yielding approximate downside risk minimization.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 6
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    A comparison of four approaches to the calculation of conservation laws (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: The paper compares computational aspects of four approaches to compute conservation laws of single differential equations or systems of them, ODEs and PDEs. The only restriction, required by two of the four corresponding computer algebra programs, is that each DE has to be solvable for a leading derivative. Extra constraints may be given. Examples of new conservation laws include non-polynomial expressions, an explicit variable dependence and conservation laws involving arbitrary functions. Examples involve the following equations: Ito, Liouville, Burgers, Kadomtsev-Petviashvili, Karney-Sen-Chu-Verheest, Boussinesq, Tzetzeica, Benney.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 7
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    A Direct Approach to Conformational Dynamics based on Hybrid Monte Carlo (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: Recently, a novel concept for the computation of essential features of the dynamics of Hamiltonian systems (such as molecular dynamics) has been proposed. The realization of this concept had been based on subdivision techniques applied to the Frobenius--Perron operator for the dynamical system. The present paper suggests an alternative but related concept that merges the conceptual advantages of the dynamical systems approach with the appropriate statistical physics framework. This approach allows to define the phrase ``conformation'' in terms of the dynamical behavior of the molecular system and to characterize the dynamical stability of conformations. In a first step, the frequency of conformational changes is characterized in statistical terms leading to the definition of some Markov operator $T$ that describes the corresponding transition probabilities within the canonical ensemble. In a second step, a discretization of $T$ via specific hybrid Monte Carlo techniques is shown to lead to a stochastic matrix $P$. With these theoretical preparations, an identification algorithm for conformations is applicable. It is demonstrated that the discretization of $T$ can be restricted to few essential degrees of freedom so that the combinatorial explosion of discretization boxes is prevented and biomolecular systems can be attacked. Numerical results for the n-pentane molecule and the triribonucleotide adenylyl\emph{(3'-5')}cytidylyl\emph{(3'-5')}cytidin are given and interpreted.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 8
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    De-duplication in KOBV (1999)
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    Publikationsdatum: 2021-03-16
    Beschreibung: In KOBV we offer the user an efficient tool for searching regional and worldwide accessible library catalogues (KOBV search engine). Search is performed by a distributed Z39.50 retrieval and an index based quicksearch. Due to the number of catalogues, result sets may contain a significant amount of duplicate records. Therefore we integrate a de-duplication procedure into KOBV search engine. It is part of the distributed search and the KOBV quicksearch as well. Main goals are the presentation of uniform retrieval results, the preservation of retrieval quality and cutting off redundant information. At least we keep an eye on efficiency. De-duplication is fully parametrizable, so that settings can be changed easily on line.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 9
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    A Subspace Cascadic Multigrid Method for Mortar Elements (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: A cascadic multigrid (CMG) method for elliptic problems with strong material jumps is proposed and analyzed. Non--matching grids at interfaces between subdomains are allowed and treated by mortar elements. The arising saddle point problems are solved by a subspace confined conjugate gradient method as smoother for the CMG. Details of algorithmic realization including adaptivity are elaborated. Numerical results illustrate the efficiency of this CMG algorithm.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 10
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    Simulation Studies for the Online-Dial-a-Ride Problem (1999)
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    Publikationsdatum: 2020-11-13
    Beschreibung: In a large distribution center of Herlitz AG, Berlin, we invesigated the elevator subsystem of the fully automated pallet transportation system. Each elevator may carry one pallet and has to serve eight levels. The goal is to minimize the average resp.\ the maximum flow time. The variants of this elevator control problem have been subject of recent theoretical research and are known as online-dial-a-ride problems. In this paper we investigate several online algorithms for several versions of online-dial-a-ride problems by means of a simulation program, developed on the basis of the simulation library AMSEL. We draw statistics from samples of randomly generated data providing for different load situations. Moreover, we provide preliminary studies with real production data for a system of five elevators connected by a conveyor circuit, as can be found at the Herlitz plant. We show which algorithms are best under certain load situations and which lead to break downs under particular circumstances.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 11
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    Graph-Based Algebraic Multigrid for Lagrange-Type Finite Elements on Simplicial Meshes (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: We present an algebraic multigrid preconditioner which uses only the graphs of system matrices. Some elementary coarsening rules are stated, from which an advancing front algorithm for the selection of coarse grid nodes is derived. This technique can be applied to linear Lagrange-type finite element discretizations; for higher-order elements an extension of the multigrid algorithm is provided. Both two- and three-dimensional second order elliptic problems can be handled. Numerical experiments show that the resulting convergence acceleration is comparable to classical geometric multigrid.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 12
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    Ein verteiltes Bibliotheks-Informationssystem auf Basis des Z39.50 Protokolls (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: \\{\bf Zusammenfassung: }Diese Diplomarbeit beschreibt ein verteiltes Bibliotheks-Informationssystem für bibliographische Datenbanken im Internet. Der Name des Systems ist ZACK. Der Benutzer kann mit ZACK in einer oder mehreren bibliographischen Datenbanken nach einem Dokument suchen und die Treffer in die eigene lokale Datenbank übernehmen. Mit der Übernahme der Datensätze aus einer fremden Datenbank wird die Erfassung neuer Dokumente wesentlich erleichtert, da die Eigenkatalogisierung auf ein Minimum beschränkt werden kann. Es wird doppelte Arbeit vermieden, und die Datensätze haben eine gleichbleibend hohe Qualität. Bei der verteilten Suche mit ZACK wird parallel in mehreren Datenbanken gesucht. Dubletten werden als solche erkannt. Dem Benutzer wird eine übersichtliche Kurztrefferliste ohne doppelte Einträge angeboten. Er kann dann selbst entscheiden, aus welcher Datenbank er die Datensätze übernimmt. Die verteilte Suche hat in der Praxis eine deutlich bessere Trefferquote gebracht als die Suche in nur einer Datenbank. Dabei bleibt die Antwortzeit in einem für den Benutzer akzeptablen Rahmen. Die Kurztrefferliste wird durch die Dublettenkontrolle kürzer und übersichtlicher. English Title: A Distributed Library Information System on the Basis of the Z39.50 Protocol This diploma thesis desribes a distributed library information system for bibliographic databases in the Internet. The name of the system is ZACK. With ZACK the user is able to search for a particular document in several databases and to include the matches in his/her own local database. The inclusion of data records from an external database makes the capture of new documents much easier, as internal cataloging is reduced to a minimum. Double work is eliminated and a continuously high quality of data record is ensured. The distributed search by means of ZACK is carried out in several databases in parallel. Duplicates are recognized; and a short list of matches without double entries is offered. The user can then decide for himself from which database to include data records. In practice, a distributed search has produced far better results than the search in one particular database. Response times are within an acceptable limit for the user. The short list of hits is made clearer and more concise by the duplicate check. The diploma thesis is also available in PDF, HTML, and ASCII format: http://wolfram.schneider.org/lv/diplom/ .
    Schlagwort(e): ddc:000
    Sprache: Deutsch
    Materialart: reportzib , doc-type:preprint
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  • 13
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    Ab Initio Study of Flavonoids (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: Flavone and the flavylium ion have been studied at Hartree-Fock, M{\o}ller-Plesset and B3LYP hybrid density functional level to determine the structures and barriers to internal rotation. Both molecules have a high perpendicular barrier about the single bond connecting the phenyl ring with the benzopyrone and benzopyrylium ring, respectively. In contrast to biphenyl both molecules have low coplanar barriers. B3LYP overestimates the perpendicular barrier heights compared to other methods. The dependence of the population and orbital energies on the torsion has been investigated and the structures of both flavonoids have been estimated by means of a reaction field model.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 14
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    Math-Net Abschlussbericht (1999)
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    Publikationsdatum: 2020-03-09
    Beschreibung: Das Math-Net ist ein verteiltes Informationssystem f"ur die Mathematik. Es basiert auf den lokalen Informationsangeboten der Fachbereiche, die im Math-Net integriert, nutzerfreundlich aufbereitet und zug"anglich gemacht werden sollen. Das Math-Net ist durch die freiwillige Mitarbeit weiterer Institutionen in Deutschland zu einem flächendeckenden Dienst ausgebaut worden. Die am Projekt beteiligten Institutionen haben die mathematischen Institutionen in ihrer Region beim Aufbau eines qualitativ hochwertigen lokalen Informationsangebotes unterstützt und die Integration der lokalen Informationsangebote in das Math-Net koordiniert.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
    Materialart: reportzib , doc-type:preprint
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  • 15
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    On Conformational Dynamics induced by Langevin Processes (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: The function of many important biomolecules is related to their dynamic properties and their ability to switch between different {\em conformations}, which are understood as {\em almost invariant} or {\em metastable} subsets of the positional state space of the system. Recently, the present authors and their coworkers presented a novel algorithmic scheme for the direct numerical determination of such metastable subsets and the transition probability between them. Although being different in most aspects, this method exploits the same basic idea as {\sc Dellnitz} and {\sc Junge} in their approach to almost invariance in discrete dynamical systems: the almost invariant sets are computed via certain eigenvectors of the Markov operators associated with the dynamical behavior. In the present article we analyze the application of this approach to (high--friction) Langevin models describing the dynamical behavior of molecular systems coupled to a heat bath. We will see that this can be related to theoretical results for (symmetric) semigroups of Markov operators going back to {\sc Davies}. We concentrate on a comparison of our approach in respect to random perturbations of dynamical systems.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 16
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    Computer Algebra Methods for Equivariant Dynamical Systems (1999)
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    Publikationsdatum: 2014-02-27
    Beschreibung: An introductory chapter on Groebner bases is given which also includes new results on the detection of Groebner bases for sparse polynomial systems. Algorithms for the computation of invariants and equivariants for finite groups, compact Lie groups and algebraic groups are presented and efficient implementation and time comparision are discussed. This chapter also inlcudes improvements of the computation of Noether normalisation and Stanley decomposition. These results are applied in symmetric bifurcation theory and equivariant dynamics. As preparation of the investigation of the orbit space reduction three methods are compared for solving symmetric polynomial systems exactly. The method of orbit space reduction is improved by using the Cohen-Macaulayness of the invariant ring and nested Noether normalization. Finally this is applied for a case of mode interaction in the Taylor-Couette problem.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: doctoralthesis , doc-type:doctoralThesis
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  • 17
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    A family of sparse polynomial systems arising in chemical reaction systems (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: A class of sparse polynomial systems is investigated which is defined by a weighted directed graph and a weighted bipartite graph. They arise in the model of mass action kinetics for chemical reaction systems. In this application the number of real positive solutions within a certain affine subspace is of particular interest. We show that the simplest cases are equivalent to binomial systems while in general the solution structure is highly determined by the properties of the two graphs. First we recall results by Feinberg and give rigorous proofs. Secondly, we explain how the graphs determine the Newton polytopes of the system of sparse polynomials and thus determine the solution structure. The results on positive solutions from real algebraic geometry are applied to this particular situation. Examples illustrate the theoretical results.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 18
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    Decorrelation of the topological charge in tempered Hybrid Monte Carlo simulations of QCD (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: We study the improvement of simulations of QCD with dynamical Wilson fermions by combining the Hybrid Monte Carlo algorithm with parallel tempering. As an indicator for decorrelation we use the topological charge.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 19
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    Fast and Intuitive Generation of Geometric Shape Transitions (1999)
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    Publikationsdatum: 2020-03-09
    Beschreibung: We describe a novel method for continuously transforming two triangulated models of arbitrary topology into each other. Equal global topology for both objects is assumed, extensions for genus changes during metamorphosis are provided. The proposed method addresses the major challenge in 3D metamorphosis, namely specifying the morphing process intuitively, with minimal user interaction and sufficient detail. Corresponding regions and point features are interactively identified. These regions are parametrized automatically and consistently, providing a basis for smooth interpolation. Utilizing suitable 3D interaction techniques a simple and intuitive control over the whole morphing process is offered.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 20
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    Algebraic Multigrid by Component Splitting for Edge Elements on Simplicial Triangulations (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: Our focus is on Maxwell's equations in the low frequency range; two specific applications we aim at are time-stepping schemes for eddy current computations and the stationary double-curl equation for time-harmonic fields. We assume that the computational domain is discretized by triangles or tetrahedrons; for the finite element approximation we choose N\'{e}d\'{e}lec's $H(curl)$-conforming edge elements of the lowest order. For the solution of the arising linear equation systems we devise an algebraic multigrid preconditioner based on a spatial component splitting of the field. Mesh coarsening takes place in an auxiliary subspace, which is constructed with the aid of a nodal vector basis. Within this subspace coarse grids are created by exploiting the matrix graphs. Additionally, we have to cope with the kernel of the $curl$-operator, which comprises a considerable part of the spectral modes on the grid. Fortunately, the kernel modes are accessible via a discrete Helmholtz decomposition of the fields; they are smoothed by additional algebraic multigrid cycles. Numerical experiments are included in order to assess the efficacy of the proposed algorithms.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 21
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    Efficient Distributed File I/O for Visualization in Grid Environments (1999)
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    Publikationsdatum: 2020-03-09
    Beschreibung: Large scale simulations running in metacomputing environments face the problem of efficient file I/O. For efficiency it is desirable to write data locally, distributed across the computing environment, and then to minimize data transfer, i.e.\ reduce remote file access. Both aspects require I/O approaches which differ from existing paradigms. For the data output of distributed simulations, one wants to use fast local parallel I/O for all participating nodes, producing a single distributed logical file, while keeping changes to the simulation code as small as possible. For reading the data file as in postprocessing and file based visualization, one wants to have efficient partial access to remote and distributed files, using a global naming scheme and efficient data caching, and again keeping the changes to the postprocessing code small. However, all available software solutions require the entire data to be staged locally (involving possible data recombination and conversion), or suffer from the performance problems of remote or distributed file systems. In this paper we show how to interface the HDF5 I/O library via its flexible Virtual File Driver layer to the Globus Data Grid. We show, that combining these two toolkits in a suitable way provides us with a new I/O framework, which allows efficient, secure, distributed and parallel file I/O in a metacomputing environment.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 22
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    The m-Cost ATSP (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: Although the m-ATSP (or multi traveling salesman problem) is well known for its importance in scheduling and vehicle routing, it has, to the best of our knowledge, never been studied polyhedraly, i.e., it has always been transformed to the standard ATSP. This transformation is valid only if the cost of an arc from node $i$ to node $j$ is the same for all machines. In many practical applications this is not the case, machines produce with different speeds and require different (usually sequence dependent) setup times. We present first results of a polyhedral analysis of the m-ATSP in full generality. For this we exploit the tight relation between the subproblem for one machine and the prize collecting traveling salesman problem. We show that, for $m\ge 3$ machines, all facets of the one machine subproblem also define facets of the m-ATSP polytope. In particular the inequalities corresponding to the subtour elimination constraints in the one machine subproblems are facet defining for m-ATSP for $m\ge 2$ and can be separated in polynomial time. Furthermore, they imply the subtour elimination constraints for the ATSP-problem obtained via the standard transformation for identical machines. In addition, we identify a new class of facet defining inequalities of the one machine subproblem, that are also facet defining for m-ATSP for $m\ge 2$. To illustrate the efficacy of the approach we present numerical results for a scheduling problem with non-identical machines, arising in the production of gift wrap at Herlitz PBS AG.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 23
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    Semidefinite Programming (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: Due to its many applications in control theory, robust optimization, combinatorial optimization and eigenvalue optimization, semidefinite programming had been in wide spread use even before the development of efficient algorithms brought it into the realm of tractability. Today it is one of the basic modeling and optimization tools along with linear and quadratic programming. Our survey is an introduction to semidefinite programming, its duality and complexity theory, its applications and algorithms.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 24
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    Der Kooperative Bibliotheksverbund Berlin-Brandenburg (1999)
    Details
    Publikationsdatum: 2020-11-13
    Beschreibung: Im Herbst 1999 ging der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) in Routinebetrieb. In technischer Hinsicht setzt der KOBV auf ein neuartiges, zukunftsweisendes Verbundkonzept, in dem die zentrale Datenbank mit dem Verbundkatalog ersetzt wird durch verteilte Datenbanken und lokale Kataloge, die durch das Netz (Internet) miteinander verbunden sind. Die zentrale Recherchefunktion wird ersetzt durch die KOBV-Suchmaschine. Beschrieben werden die Hintergründe, die zu diesem Konzept geführt haben, die Kriterien, die die Architekturentscheidungen der Software bestimmt haben, sowie die einzelnen realisierten Komponenten.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 25
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    The Generalized Baues Problem for Cyclic Polytopes II (1999)
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    Publikationsdatum: 2014-11-10
    Beschreibung: Given an affine surjection of polytopes $\pi: P \to Q$, the Generalized Baues Problem asks whether the poset of all proper polyhedral subdivisions of $Q$ which are induced by the map $\pi$ has the homotopy type of a sphere. We extend earlier work of the last two authors on subdivisions of cyclic polytopes to give an affirmative answer to the problem for the natural surjections between cyclic polytopes $\pi: C(n,d') \to C(n,d)$ for all $1 \leq d 〈 d' 〈 n$.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 26
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    The Cayley Trick, lifting subdivisions and the Bohne-Dress theorem on zonotopal tilings (1999)
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    Publikationsdatum: 2014-11-10
    Beschreibung: In 1994, Sturmfels gave a polyhedral version of the Cayley Trick of elimination theory: he established an order-preserving bijection between the posets of \emph{coherent} mixed subdivisions of a Minkowski sum $\mathcal{A}_1+\cdots+\mathcal{A}_r$ of point configurations and of \emph{coherent} polyhedral subdivisions of the associated Cayley embedding $\mathcal{C}(\mathcal{A}_1,\dots,\mathcal{A}_r)$. In this paper we extend this correspondence in a natural way to cover also \emph{non-coherent} subdivisions. As an application, we show that the Cayley Trick combined with results of Santos on subdivisions of Lawrence polytopes provides a new independent proof of the Bohne-Dress Theorem on zonotopal tilings. This application uses a combinatorial characterization of lifting subdivisions, also originally proved by Santos.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 27
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    A symmetry test for quasilinear coupled systems (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: It is well known that the following class of systems of evolution equations \begin{eqnarray} \label{nsgen} \cases{ u_{t}=u_{xx}+F(u,v,u_x,v_x),\cr v_{t}=-v_{xx}+G(u,v,u_x,v_x),\cr} \end{eqnarray} is very rich in integrable cases. The complete classification problem is very difficult. Here we consider only the most interesting (from our opinion) subclass of systems (1). Namely, we consider equations linear in all derivatives of the form \begin{eqnarray} \label{kvazgen} \cases{ u_t = u_{xx} + A_{1}(u,v) u_x + A_{2}(u,v) v_x + A_{0}(u,v)\cr v_t = - v_{xx} + B_{1}(u,v) v_x + B_{2}(u,v) u_x + B_{0}(u,v). \cr} \end{eqnarray} without any restrictions on the functions $A_{i}(u,v), B_{i}(u,v)$.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 28
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    Euler is Standing in Line (1999)
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    Publikationsdatum: 2020-11-13
    Beschreibung: In this paper we study algorithms for ``Dial-a-Ride'' transportation problems. In the basic version of the problem we are given transportation jobs between the vertices of a graph and the goal is to find a shortest transportation that serves all the jobs. This problem is known to be NP-hard even on trees. We consider the extension when precedence relations between the jobs with the same source are given. Our results include a polynomial time algorithm on paths and an approximation algorithm on general graphs with a performance of~$9/4$. For trees we improve the performance to~$5/3$.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 29
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    Integer Programs with Block Structure (1999)
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    Publikationsdatum: 2020-08-05
    Beschreibung: In this thesis we study and solve integer programs with block structure, i.\,e., problems that after the removal of certain rows (or columns) of the constraint matrix decompose into independent subproblems. The matrices associated with each subproblem are called blocks and the rows (columns) to be removed linking constraints (columns). Integer programs with block structure come up in a natural way in many real-world applications. The methods that are widely used to tackle integer programs with block structure are decomposition methods. The idea is to decouple the linking constraints (variables) from the problem and treat them at a superordinate level, often called master problem. The resulting residual subordinate problem then decomposes into independent subproblems that often can be solved more efficiently. Decomposition methods now work alternately on the master and subordinate problem and iteratively exchange information to solve the original problem to optimality. In Part I we follow a different approach. We treat the integer programming problem as a whole and keep the linking constraints in the formulation. We consider the associated polyhedra and investigate the polyhedral consequences of the involved linking constraints. The variety and complexity of the new inequalities that come into play is illustrated on three different types of real-world problems. The applications arise in the design of electronic circuits, in telecommunication and production planning. We develop a branch-and-cut algorithm for each of these problems, and our computational results show the benefits and limits of the polyhedral approach to solve these real-world models with block structure. Part II of the thesis deals with general mixed integer programming problems, that is integer programs with no apparent structure in the constraint matrix. We will discuss in Chapter 5 the main ingredients of an LP based branch-and-bound algorithm for the solution of general integer programs. Chapter 6 then asks the question whether general integer programs decompose into certain block structures and investigate whether it is possible to recognize such a structure. The remaining two chapters exploit information about the block structure of an integer program. In Chapter 7 we parallelize parts of the dual simplex algorithm, the method that is commonly used for the solution of the underlying linear programs within a branch-and-cut algorithm. In Chapter 8 we try to detect small blocks in the constraint matrix and to derive new cutting planes that strengthen the integer programming formulation. These inequalities may be associated with the intersection of several knapsack problems. We will see that they significantly improve the quality of the general integer programming solver introduced in Chapter 5.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: doctoralthesis , doc-type:doctoralThesis
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  • 30
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    Numerical Calculation of the Heat Transfer in an Adsorption Energy Storage with KARDOS (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: A new seasonal energy storage for thermal solar systems has been developed on the basis of an adsorption-desorption process. Design and optimization of this storage will be supported by numerical simulations of heat and mass transfer with KARDOS. This paper focuses on the unsteady heat transfer during the major operating step of energetic discharge of the storage, which is characterized by conductive heat transfer in the fixed bed and a strong heat source caused by the adsorption enthalpy. Results are interpreted concerning the influence of variations in the parameter set. The method of implementation of the differential equation will be shown as well as the post-processing and gridwriting programs.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 31
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    The Online Dial-a-Ride Problem under Reasonable Load (1999)
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    Publikationsdatum: 2020-11-13
    Beschreibung: In this paper, we analyze algorithms for the online dial-a-ride problem with request sets that fulfill a certain worst-case restriction: roughly speaking, a set of requests for the online dial-a-ride problem is reasonable if the requests that come up in a sufficiently large time period can be served in a time period of at most the same length. This new notion is a stability criterion implying that the system is not overloaded. The new concept is used to analyze the online dial-a-ride problem for the minimization of the maximal resp.\ average flow time. Under reasonable load it is possible to distinguish the performance of two particular algorithms for this problem, which seems to be impossible by means of classical competitive analysis.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 32
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    Conformational Dynamics: Modelling, Theory, Algorithm, and Application to Biomolecules (1999)
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    Publikationsdatum: 2014-02-27
    Beschreibung: The function of many important biomolecules comes from their dynamic properties and their ability to switch between different {\em conformations}. In a conformation, the large scale geometric structure of the molecule is understood to be conserved, whereas on smaller scales the system may well rotate, oscillate or fluctuate. In a recent article [J. Comp. Phys., 151,1 (1999)], the present author and coworkers demonstrated that (a) conformations can be understood as almost invariant sets of some Markov chain being defined via the Hamiltonian system governing the molecular dynamics and that (b) these sets can efficiently be computed via eigenvectors of the corresponding Markov operator. The persent manuscript reviews the mathematical modelling steps behind the novel concept, includes a rigorous analytical justification of this approach and especially of the numerical details of the algorithm, and illustrates its performance when applied to realistic molecular systems.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: doctoralthesis , doc-type:doctoralThesis
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  • 33
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    Gemeinsamer KOBV-Standard (1999)
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    Publikationsdatum: 2020-11-13
    Beschreibung: Der neue ''verteilte'' Bibliotheksverbund KOBV erfordert neue Arbeitsweisen und neue Formen der Zusammenarbeit der Bibliotheken untereinander. Im KOBV wird es keine zentrale Erschließung geben, sondern die Erschließung wird lokal, in den Bibliotheken durchgeführt. Entsprechend ihren Nutzerbedürfnissen bestimmen die Bibliotheken die Erschließungsart, den Erschließungsumfang und die Erschließungstiefe selbst. Als gemeinsamer regionaler Standard wird lediglich ein ''Mindeststandard'' auf der Basis von RAK-WB definiert. Dieser Gemeinsame KOBV-Standard berücksichtigt vor allem suchrelevante Elemente, um den Nutzern im KOBV möglichst einheitliche Sucheinstiege zu bieten. Der Gemeinsame KOBV-Standard wird in diesem Papier vorgestellt.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 34
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    Umgang mit hierarchischen Strukturen des MAB2-Datenformates in der KOBV-Suchmaschine (1999)
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    Publikationsdatum: 2020-11-13
    Beschreibung: Die KOBV-Suchmaschine verarbeitet Daten im bibliographischen Datenformat MAB2 (Maschinelles Austauschformat für Bibliotheken, Ausgabe 2), das in deutschsprachigen Ländern angewandt wird. Im MAB2-Format sind für mehrbändige begrenzte Werke und fortlaufende Sammelwerke hierarchische Strukturen realisiert - mit bis zu drei Hierarchiestufen und unterschiedlichem Aufbau, je nachdem, ob es sich um ein begrenztes Werk oder um ein Werk ohne geplanten Abschluß handelt. Jede hierarchische Stufe entspricht einem Datensatz, die zusammengehörigen Datensätze sind miteinander verknüpft. Inhaltlich enthält eine Stufe oft nur Teilinformationen des Werkes; erst die Stufen zusammen ergeben die vollständige Information. In der KOBV-Suchmaschine werden Dokumente aus verschiedenen Bibliotheken zusammengeführt. Hierarchische Strukturen potenzieren gewissermaßen die mit der Dublettenbehandlung (Match- und Merge-Verfahren) verbundene Problematik: Es müssen nicht nur Datensätze aus verschiedenen Bibliotheken zusammengeführt werden, sondern darüber hinaus die zusammengehörigen Datensätze der unterschiedlichen Hierarchiestufen. Der Artikel enthält eine ausführliche Analyse der in MAB2 vorkommenden hierarchischen Strukturen, beschreibt die Anforderungen für die Lieferung hierarchischer Datensätze aus den lokalen Systemen und stellt das Verfahren vor, wie in der KOBV-Suchmaschine mit diesen hierarchischen Datenstrukturen bei der Dublettenbehandlung umgegangen wird. Anhand von Fallbeispielen wird die Problematik der Verknüpfung zusammengeführter h-Sätze erörtert. Die KOBV-Suchmaschine verarbeitet Daten im bibliographischen Datenformat MAB2 (Maschinelles Austauschformat für Bibliotheken, Ausgabe 2), das in deutschsprachigen Ländern angewandt wird. Im MAB2-Format sind für mehrbändige begrenzte Werke und fortlaufende Sammelwerke hierarchische Strukturen realisiert - mit bis zu drei Hierarchiestufen und unterschiedlichem Aufbau, je nachdem, ob es sich um ein begrenztes Werk oder um ein Werk ohne geplanten Abschluß handelt. Jede hierarchische Stufe entspricht einem Datensatz, die zusammengehörigen Datensätze sind miteinander verknüpft. Inhaltlich enthält eine Stufe oft nur Teilinformationen des Werkes; erst die Stufen zusammen ergeben die vollständige Information. In der KOBV-Suchmaschine werden Dokumente aus verschiedenen Bibliotheken zusammengeführt. Hierarchische Strukturen potenzieren gewissermaßen die mit der Dublettenbehandlung (Match- und Merge-Verfahren) verbundene Problematik: Es müssen nicht nur Datensätze aus verschiedenen Bibliotheken zusammengeführt werden, sondern darüber hinaus die zusammengehörigen Datensätze der unterschiedlichen Hierarchiestufen. Der Artikel enthält eine ausführliche Analyse der in MAB2 vorkommenden hierarchischen Strukturen, beschreibt die Anforderungen für die Lieferung hierarchischer Datensätze aus den lokalen Systemen und stellt das Verfahren vor, wie in der KOBV-Suchmaschine mit diesen hierarchischen Datenstrukturen bei der Dublettenbehandlung umgegangen wird. Anhand von Fallbeispielen wird die Problematik der Verknüpfung zusammengeführter h-Sätze erörtert.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 35
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    My Favorite Theorem: Characterizations of Perfect Graphs (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: This paper summarizes and discusses various characterizations of perfect graphs and mentions some open problems in this area.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 36
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    Dublettenbehandlung (Match- und Merge-Verfahren) in der KOBV-Suchmaschine - Grundlagen - (1999)
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    Publikationsdatum: 2020-11-13
    Beschreibung: Die Recherche über die KOBV-Suchmaschine liefert Datensätze aus unterschiedlichen Bibliotheken. Damit der Nutzer nicht viele, unter Umständen lange Listen für jede Bibliothek durchblättern muss werden die Datensätze in der KOBV-Suchmaschine einer Dublettenbehandlung (Match- und Merge-Verfahren) unterzogen. Ziel dieses Verfahrens ist es, dem Nutzer möglichst nur einen einzigen Datensatz mit allen zugehörigen Bestandsnachweisen aus den Bibliotheken anzuzeigen. In dem vorliegenden Papier steht das Match-Verfahren, das von der KOBV-Projektgruppe eigens für den Einsatz in der KOBV-Suchmaschine entwickelt wurde, im Vordergrund. Das Merge-Verfahren, das auf Konzepte von Ex Libris zurückgeht, ist lediglich am Rande erwähnt. Ziel bei der Entwicklung des Match- und Merge-Verfahrens war es, in der KOBV-Suchmaschine ein Verfahren zu implementieren, das vollkommen automatisiert, ohne Zuhilfenahme manueller und intellektueller Eingriffe, abläuft. In diesem Papier sind die Grundlagen zum Match- und Merge-Verfahren in der KOBV-Suchmaschine zusammengefaßt. Zunächst wird definiert, was unter einer Dublette überhaupt zu verstehen ist. Die Begriffe Dokument und Werk werden analysiert, die wesentlich sind für die Entscheidung, welche Datensätze in der KOBV-Suchmaschine letztendlich zusammengeführt werden. Anhand umfassender Literaturrecherchen werden die zur Dublettenbehandlung herangezogenen bibliographischen Beschreibungselemente (Attribute) in verschiedenen MARC- und MAB-Datenbanken ermittelt und grundsätzliche Probleme beim Erkennen dubletter bibliographischer Datensätze aufgezeigt. Schließlich werden Verfahren vorgestellt und diskutiert, wie die Attribute in das Match- und Merge-Verfahren eingebunden werden: bei nur einer Gewichtung (positiver Wert) und bei zwei Gewichtungen (positiver und negativer Wert). Auf dieser Basis werden Tabellen mit Werten für zwei unterschiedliche Gewichtungsverfahren in der KOBV-Suchmaschine entwickelt, die als Ausgangswerte für erste Testverfahren in den Match- und Merge-Algorithmus in der KOBV-Suchmaschine implementiert werden.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 37
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    Power-User und Supercomputer (1999)
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    Publikationsdatum: 2020-03-23
    Beschreibung: Abstract-Sammlung zum gleichnamigen Workshop am ZIB vom 19.--20. Mai 1999
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 38
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    Adaptive Multilevel Solution of Nonlinear Parabolic PDE Systems. Theory, Algorithm, and Applications (1999)
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    Publikationsdatum: 2014-02-27
    Beschreibung: This monograph has been written to illustrate the interlocking of theory, algorithm, and application in developing solution techniques for complex PDE systems. A deep theoretical understanding is necessary to produce a powerful idea leading to a successful algorithm. Efficient and robust implementation is the key to make the algorithm perform satisfactorily. The extra insight obtained by solving real--life problems brings out the structure of the method more clearly and suggests often ways to improve the numerical algorithm. It is my intention to impart the beauty and complexity found in both the theoretical investigation of the adaptive algorithm proposed here, i.e., the coupling of Rosenbrock methods in time and multilevel finite elements in space, and its realization. I hope that this method will find many more interesting applications.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: doctoralthesis , doc-type:doctoralThesis
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  • 39
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    Solving the Asymmetric Travelling Salesman Problem with Time Windows by Branch-and-Cut (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: Many optimization problems have several equivalent mathematical models. It is often not apparent which of these models is most suitable for practical computation, in particular, when a certain application with a specific range of instance sizes is in focus. Our paper addresses the Asymmetric Travelling Salesman Problem with time windows (ATSP-TW) from such a point of view. The real--world application we aim at is the control of a stacker crane in a warehouse. We have implemented codes based on three alternative integer programming formulations of the ATSP-TW and more than ten heuristics. Computational results for real-world instances with up to 233 nodes are reported, showing that a new model presented in a companion paper outperforms the other two models we considered --- at least for our special application --- and that the heuristics provide acceptable solutions.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 40
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    Metacomputing zwischen Berlin und Rostock (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: Das Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB) und das Rechenzentrum der Universität Rostock, beide Einrichtungen betreiben massiv-parallele Rechner vom Typ CRAY T3E, haben sich an Hand einer Anwendung aus dem Bereich der Botanik mit den Möglichkeiten der Verteilung auf zwei Parallelrechner, gekoppelt nur über das Breitband-Wissenschaftsnetz des Deutschen Forschungsnetzes, vertraut gemacht. Das Projekt besteht aus zwei Teilen. Im ersten Teil wird ausführlich das zwischen den Rechnern liegende Netz und die Ergebnisse einer Performanceanalyse dieses Netzes dokumentiert. Der zweite Teil beschreibt die Anwendung "Simulation des Wachstums von Pflanzen"' sowie die Ergebnisse der Verteilung dieser Anwendung auf beide Rechner. \begin{center} \bf{Abstract} \end{center} The "'Konrad-Zuse-Zentrum für Informationstechnik Berlin"' (ZIB) and the Computing Centre of the University of Rostock operate high-performance computers of type CRAY T3E. In this project an application from the area of the botany is distributed on two parallel computers, only coupled through the Broadband Science Network of the German Research Network (DFN). This project consists of two parts. In the first part the network which is situated between the computers and the results of a performance analysis is documented in detail. The second part describes the application "'Simulation of the growth of plants"' as well as the results of the distribution of this application to both computers.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 41
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    Solution of the Time-Dependent Schroedinger Equation for Highly Symmetric Potentials (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: The method of symmetry adapted wavepackets (SAWP) to solve the time-dependent Schrödinger equation for a highly symmetric potential energy surface is introduced. The angular dependence of a quantum-mechanical wavepackets is expanded in spherical harmonics where the number of close-coupled equations for the corresponding radial functions can be efficiently reduced by symmetry adaption of the rotational basis using the SWAP approach. Various techniques to generate symmetry adapted spherical harmonics (SASHs) for the point groups of highest symmetry (octahedral, icosahedral) are discussed. The standard projection operator technique involves the use of Wigner rotation matrices. Two methods to circumvent numerical instabilities occuring for large azimuthal quantum numbers are suggested. The first is based on a numerical scheme which employs Gaussian integrations yielding exact and stable results. The second is a recursive algorithm to generate higher order SASHs accurately and efficiently from lower order ones. The paper gives a complete set of ``seed functions'' generated by projection techniques which can be used obtain SASHs for all irreducible representations of the octahedral and icosahedral point groups recursively.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 42
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    Transfer Operator Approach to Conformational Dynamics in Biomolecular Systems (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: The article surveys the development of novel mathematical concepts and algorithmic approaches based thereon in view of their possible applicability to biomolecular design. Both a first deterministic approach, based on the Frobenius-Perron operator corresponding to the flow of the Hamiltonian dynamics, and later stochastic approaches, based on a spatial Markov operator or on Langevin dynamics, can be subsumed under the unified mathematical roof of the transfer operator approach to effective dynamics of molecular systems. The key idea of constructing specific transfer operators especially taylored for the purpose of conformational dynamics appears as the red line throughout the paper. Different steps of the algorithm are exemplified by a trinucleotide molecular system as a small representative of possible RNA drug molecules.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 43
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    Visualizing Quantum Mechanical Phenomena (1999)
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    Publikationsdatum: 2020-03-09
    Beschreibung: In this paper we discuss several ways to visualize stationary and non-stationary quantum mechanical systems. We demonstrate an approach for the quantitative interpretation of probability density isovalues which yields a reasonable correlation between isosurfaces for different timesteps. As an intuitive quantity for visualizing the momentum of a quantum system we propose the probability flow density which can be treated by vector field visualization techniques. Finally, we discuss the visualization of non-stationary systems by a sequence of single timestep images.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 44
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    Self-Organizing Maps Combined with Eigenmode Analysis for Automated Cluster Identification (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: One of the important tasks in Data Mining is automated cluster analysis. Self-Organizing Maps (SOMs) introduced by {\sc Kohonen} are, in principle, a powerful tool for this task. Up to now, however, its cluster identification part is still open to personal bias. The present paper suggests a new approach towards automated cluster identification based on a combination of SOMs with an eigenmode analysis that has recently been developed by {\sc Deuflhard et al.} in the context of molecular conformational dynamics. Details of the algorithm are worked out. Numerical examples from Data Mining and Molecular Dynamics are included.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 45
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    Control of photoassociation yield: A quantum-dynamical study of the mercury system to explore the role of pulse duration from nanoseconds to femtoseconds (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: The photoassociation process shows strong dependence on the temporal duration of the electromagnetic field pulses and their frequencies. This dependence is investigated using quantum mechanical simulations that include all ranges of impact parameters and contributions from bound-to-bound transitions. The photoassociation yield of mercury atoms to produce excimer dimers is enhanced for short (ps) and for ultrashort (fs) pulse durations. Ultrashort laser pulses effectively overlap the entire range of free-to-bound transition, therefore achieving a maximum probability. Short pulses show a maximum in the photoassociation yield when their carrier frequency overlaps a particular free-to-bound spectroscopic resonance. Implications of these calculations on efforts to control bimolecular reactions are discussed.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 46
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    Clustering Data of Different Information Levels (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: For using Data Mining, especially cluster analysis, one needs measures to determine the similarity or distance between data objects. In many application fields the data objects can have different information levels. In this case the widely used euclidean distance is an inappropriate measure. The present paper describes a concept how to use data of different information levels in cluster analysis and suggests an appropriate similarity measure. An example from practice is included, that shows the usefulness of the concept and the measure in combination with {\sc Kohonens} Self-Organizing Map algorithm, a well-known and powerful tool for cluster analysis.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 47
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    Der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) - Ein innovatives Verbundkonzept für die Region (1999)
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    Publikationsdatum: 2020-11-13
    Beschreibung: Auf dem 89. Deutschen Bibliothekartag, der vom 25. bis 29. Mai 1999 in Freiburg (Breisgau) stattgefunden hat, wurde der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) zum ersten Mal der großen bibliothekarischen Öffentlichkeit vorgestellt. Am KOBV-Stand, der im Rahmen des gemeinsamen Standes der Arbeitsgemeinschaft der Verbundsysteme organisiert wurde, führte die KOBV-Projektgruppe Funktionalitäten der KOBV-Suchmaschine vor. In der Vortragsreihe zum Themenkreis XI "Neue Entwicklungen in den Verbund- und Lokalsystemen", die unter Mitwirkung der Arbeitsgemeinschaft der Verbundsysteme veranstaltet wurde, war der KOBV mit einem eigenen Vortrag vertreten: "Der Kooperative Bibliotheksverbund Berlin-Brandenburg (KOBV) - Ein innovatives Verbundkonzept für die Region". In dem Vortrag hat die Verfasserin einen umfassenden Überblick über das KOBV-Projekt und den bisherigen Projektverlauf gegeben, die Projektziele und den politischen Rahmen erörtert sowie die KOBV-Suchmaschine, das technische Kernstück des neuen Verbundes, vorgestellt. Der hier vorliegende Text ist die schriftlich ausgearbeitete Fassung dieses Vortrages.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 48
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    Cutting Planes in Integer and Mixed Integer Programming (1999)
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    Publikationsdatum: 2021-03-16
    Beschreibung: This survey presents cutting planes that are useful or potentially useful in solving mixed integer programs. Valid inequalities for i) general integer programs, ii) problems with local structure such as knapsack constraints, and iii) problems with 0-1 coefficient matrices, such as set packing, are examined in turn. Finally the use of valid inequalities for classes of problems with structure, such as network design, is explored.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 49
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    Decorrelation of the Topological Charge in Tempered Simulations of Full QCD (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: The improvement of simulations of QCD with dynamical Wilson fermions by combining the Hybrid Monte Carlo algorithm with parallel tempering is studied. As an indicator for decorrelation the topological charge is used.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 50
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    Die KOBV-Suchmaschine geht in Routinebetrieb (1999)
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    Publikationsdatum: 2020-11-13
    Beschreibung: Im Herbst 1999 nimmt die KOBV-Suchmaschine, das technische "Herzstück" des KOBV, den Routinebetrieb auf. Nach einer kurzen Einführung in die politischen und rechtlichen Grundlagen des KOBV-Projektes werden in diesem Aufsatz die Funktionalitäten der KOBV-Suchmaschine, ihre Leistungen für Bibliotheksbenutzer und Bibliothekare, vorgestellt. Der Aufsatz schließt mit einem Überblick über den bisherigen Projektverlauf und der Erläuterung der wichtigsten Prinzipien des KOBV - Offenheit, Dezentralität und Heterogenität.
    Schlagwort(e): ddc:000
    Sprache: Deutsch
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  • 51
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    Differential Equations in Technology and Medicine. Computational Concepts, Adaptive Algorithms, and Virtual Labs (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: This series of lectures has been given to a class of mathematics postdocs at a European summer school on Computational Mathematics Driven by Industrial Applications in Martina Franca, Italy (organized by CIME). It deals with a variety of challenging real life problems selected from clinical cancer therapy, communication technology, polymer production, and pharmaceutical drug design. All of these problems from rather diverse application areas share two common features: (a) they have been modelled by various differential equations -- elliptic, parabolic, or Schrödinger--type partial differential equations, countable ordinary diffential equations, or Hamiltonian systems, (b) their numerical solution has turned out to be real challenge to computational mathematics.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 52
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    A Spectral Bundle Method with Bounds (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: Semidefinite relaxations of quadratic 0-1 programming or graph partitioning problems are well known to be of high quality. However, solving them by primal-dual interior point methods can take much time even for problems of moderate size. The recent spectral bundle method of Helmberg and Rendl can solve quite efficiently large structured equality-constrained semidefinite programs if the trace of the primal matrix variable is fixed, as happens in many applications. We extend the method so that it can handle inequality constraints without seriously increasing computation time. Encouraging preliminary computational results are reported.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 53
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    Container Adaptors (1999)
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    Publikationsdatum: 2019-01-29
    Beschreibung: The C++ standard template library has many useful containers for data. The standard library includes two adpators, queue, and stack. The authors have extended this model along the lines of relational database semantics. Sometimes the analogy is striking, and we will point it out occasionally. An adaptor allows the standard algorithms to be used on a subset or modification of the data without having to copy the data elements into a new container. The authors provide many useful adaptors which can be used together to produce interesting views of data in a container.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 54
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    A Picture-based Document Retrieval Service for the Electronic Visualization Library (1999)
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    Publikationsdatum: 2014-02-26
    Beschreibung: This report describes the development of an experimental service for picture-based document retrieval for the Electronic Visualization Library (EVlib). The EVlib is a digital library for scientific visualization, established at the Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB). The picture-based retrieval service allows users to look for documents by describing the pictures they contain. This query method was developed based on the assumption that (1) pictures often represent relevant parts of the contents of a document, and (2) pictures are often remembered well. A picture-based approach provides a new quality of accessing and exploring scientific literature. Motivation, concepts and realization of our service are outlined. Results of a user test are presented, too. The results indicate that this service can be used for searching and browsing the document collection in principle. On the other hand, problems were detected which can give fruitful hints for future work concerning document and image retrieval.
    Schlagwort(e): ddc:000
    Sprache: Englisch
    Materialart: reportzib , doc-type:preprint
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  • 55
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    Jahresbericht 1998 (1999)
    Details
    Publikationsdatum: 2019-10-24
    Schlagwort(e): ddc:000
    Sprache: Deutsch
    Materialart: annualzib , doc-type:report
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  • 56
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    Transparent Boundary Conditions for Split-Step Pade Approximations of the One-Way Helmholtz Equation (1999)
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    Publikationsdatum: 2022-07-07
    Beschreibung: In this paper, we generalize the nonlocal discrete transparent boundary condition introduced by Schmidt and Deuflhard {[}Comp. Math. Appl. 29 (1995) 53-76{]} and Schmidt and Yevick {[}J. Comput. Phys. 134 (1997) 96-107{]} to propagation methods based on arbitrary Pad\'e approximations to the two-dimensional one-way Helmholtz equation. Our approach leads to a recursive formula for the coefficients appearing in the nonlocal condition which then yields an unconditionally stable propagation method.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 57
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    Transparent Boundary Conditions for a Wide-Angle Approximation of the One-Way Helmholtz Equation (1999)
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    Publikationsdatum: 2022-07-07
    Beschreibung: We present nonlocal discrete transparent boundary conditions for a fourth-order wide-angle approximation of the two-dimensional Helmholtz equation. The boundary conditions are exact in the sense that they supply the same discrete solution on a bounded interior domain as would be obtained by considering the problem on the entire unbounded domain with zero boundary conditions at infinity. The proposed algorithm results in an unconditionally stable propagation method. Numerical examples from optics illustrate the efficiency of our approach.
    Schlagwort(e): ddc:000
    Sprache: Englisch
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  • 58
    Digitale Medien
    Digitale Medien
    Mycorrhizal influence on protein and lipid of durum wheat grown at different soil phosphorus levels (1999)
    Springer
    Mycorrhiza 9 (1999), S. 97-101 
    Details
    ISSN: 1432-1890
    Schlagwort(e): Key words Glomus mosseae ; Lipid ; Phosphorus ; Protein ; Seed ; Triticum durum
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract  Root colonization by arbuscular mycorrhizal fungi (AMF) may affect protein and lipid composition of plants by altering P nutrition or by eliciting other metabolic responses in the host plant. This study was conducted to determine the effects of an AMF and soil P on seed protein and lipid contents and yield of two genotypes of durum wheat (Triticum durum L.). Plants were grown in a greenhouse using soil: sand mixes with different levels of P, and with or without the AMF Glomus mosseae [(Nicol. and Gerd.) Gerd. and Trappe]. Percentage AMF root colonization decreased as P added to soil increased. The wheat genotype CR057 had higher AMF root colonization but lower seed P and protein concentrations than CR006. Without added soil P, protein concentration was significantly lower and lipid concentration and seed dry weight higher in arbuscular mycorrhizal (AM) than in nonAM plants. Seed lipid and protein contents were highly correlated with P content of plants. In nonAM plants, seed lipid and protein contents were low with no added soil P and did not differ with added soil P. Seed protein/lipid (Pro/L) concentration ratios of AM plants were higher than those of nonAM plants only when no P was added to the soil. The data indicate different patterns of seed P accumulation and different relationships between seed P and protein and lipid in AM and nonAM plants. Thus, both the presence and degree of AMF root colonization affected seed lipid metabolism in these durum wheat genotypes.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s005720050006
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  • 59
    Digitale Medien
    Digitale Medien
    The mycorrhizal status of an emergent aquatic, Lythrum salicaria L., at different levels of phosphorus availability (1999)
    Springer
    Mycorrhiza 9 (1999), S. 191-197 
    Details
    ISSN: 1432-1890
    Schlagwort(e): Key words Arbuscular mycorrhizae ; Lythrumsalicaria ; Phosphorus ; Wetland ; Emergent aquatic
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract  The relationship between nutrient availability and mycorrhizal status has been well studied for terrestrial plant species, but has been examined rarely in aquatic and emergent aquatic species. The purpose of this study was to determine the effect of phosphorus availability on the arbuscular mycorrhizal (AM) status of an emergent aquatic, Lythrum salicaria L. L. salicaria was grown in hydroponic sand culture at five phosphorus concentrations (0, 100, 1000, 10 000, and 47 500 μg PO4/l nutrient solution) for 49 days with or without mycorrhizal inoculum obtained from wetland soil. Inoculated plants at the lowest three phosphorus concentrations were colonized by AM, whereas there was no colonization of plants grown at the highest two phosphorus concentrations. Colonization by AM fungi occurred in conjunction with symptoms of phosphorus deficiency in L. salicaria under experimental conditions: plants at the lowest three phosphorus concentrations had lower biomass and higher root: shoot weight ratios than plants at the highest two concentrations. However, total biomass and internal phosphorus concentration did not differ between inoculated and control plants. Further studies are needed under conditions more closely mimicking natural dynamics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s005720050266
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  • 60
    Digitale Medien
    Digitale Medien
    Pisolithus arhizus ectomycorrhiza affects plant competition for phosphorus between Pinus elliottii and Panicum chamaelonche (1999)
    Springer
    Mycorrhiza 9 (1999), S. 199-204 
    Details
    ISSN: 1432-1890
    Schlagwort(e): Key words Competition ; Ectomycorrhiza ; External hyphae ; Phosphorus ; Pisolithus arhizus ; Uptake kinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract  Our objective was to evaluate the ability of an ectomycorrhizal fungus to alter the competitive interaction of pine seedlings growing with grass, and to determine whether the interaction was modified by soil-phosphorus (P) concentration. Slash pine (Pinus elliottii), inoculated with the ectomycorrhizal fungus Pisolithus arhizus or fortuitously colonized by Thelephora terrestris, and a native grass (Panicum chamaelonche) were grown in a greenhouse at three P levels (0.32, 3.22, 32.26 μM H3PO4). Pine inoculated with P. arhizus took up more P when competing with the nonmycorrhizal grass than when competing with another pine (irrespective of pine mycorrhizal status). Phosphorus uptake kinetics (Cmin, the minimum concentration at which P can be absorbed from a solution; Imax, the maximum uptake rate) for pine and grass were also determined under hydroponic conditions. Pine had a higher Imax than grass but grass had a lower Cmin, suggesting that pine is more competitive at higher nutrient concentrations while grass is more competitive at lower nutrient concentrations. The controlled conditions used in these experiments allowed us to evaluate specific parameters (P uptake and absorbing surface area) affecting plant competition.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s005720050267
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  • 61
    Digitale Medien
    Digitale Medien
    Leucaena hedgerow intercropping and cattle manure application in the Ethiopian highlands III. Nutrient balances (1999)
    Springer
    Biology and fertility of soils 28 (1999), S. 204-211 
    Details
    ISSN: 1432-0789
    Schlagwort(e): Key words Alley cropping ; Calcium ; Magnesium ; Nitrogen ; Phosphorus
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Geologie und Paläontologie , Land- und Forstwirtschaft, Gartenbau, Fischereiwirtschaft, Hauswirtschaft
    Notizen: Abstract  Balances between nutrients applied or mineralized and nutrients removed in maize grain and stover were calculated in a hedgerow intercropping experiment in which Leucaena leucocephala and L. pallida prunings and cattle manure were applied. Hedgerow intercropping (also called alley cropping) is an agroforestry system in which trees are grown in dense hedges between alleys where short-cycle crops are grown. The hedges are pruned periodically during the cropping period and the prunings are added to the soil as green manure. In control treatments, nutrient depletion per season was in the order of 7–19 kg N ha–1, 4–12 kg P ha–1, 10–26 kg K ha–1, 0–2 kg Ca ha–1 and 3–6 kg Mg ha–1. N fertilizer reversed the depletion of N, but it accelerated the depletion of the other nutrients. Manure and at least two applications of leucaena prunings resulted in net positive balances of N, K, and Ca between amounts applied or mineralized and amounts removed by maize. The amounts of P and Mg applied with, or mineralized from, prunings or manure were insufficient to offset the negative balances of these nutrients.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s003740050484
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  • 62
    Digitale Medien
    Digitale Medien
    Leucaena hedgerow intercropping and cattle manure application in the Ethiopian highlands I. Decomposition and nutrient release (1999)
    Springer
    Biology and fertility of soils 28 (1999), S. 182-195 
    Details
    ISSN: 1432-0789
    Schlagwort(e): Key words Alley cropping ; Calcium ; Magnesium ; Nitrogen ; Phosphorus ; Intercropping
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Geologie und Paläontologie , Land- und Forstwirtschaft, Gartenbau, Fischereiwirtschaft, Hauswirtschaft
    Notizen: Abstract  A litter bag technique was used to study the decomposition and release of N, P, K, Ca, and Mg from Leucaena leucocephala and L. pallida prunings and cattle manure in a hedgerow intercropping trial conducted in the Ethiopian highlands. Hedgerow intercropping (also called alley cropping or alley farming) is an agroforestry system in which trees are grown in dense hedges between alleys where short-cycle crops are grown. The hedges are pruned periodically during the cropping period and the prunings are added to the soil as green manure. Manure was the most resistant to decomposition, losing only 15% of its dry matter (DM) in 15 weeks, compared to 41–57% lost by leucaena prunings. Large quantities of K (up to 104 kg ha–1) were mineralized from prunings and manure, but Ca and Mg were mostly immobilized. More N and P were released from prunings than from manure, which resulted in net immobilization of these nutrients in the initial stages of decomposition and net mineralization in later stages. Between the leucaenas more N was mineralized and less Ca and Mg were immobilized when L. leucocephala prunings were applied than when L. pallida prunings were applied. Fertilizer N increased DM decomposition and N mineralization. Mineralization of the nutrients was constrained by lignin and polyphenol contents. It is concluded that leucaena mulch and cattle manure may be significant sources of N and K for crop growth, but external sources of P, Ca and Mg may be required, particularly in acid soils which have low contents of these nutrients. However, this fertility effect has to be evaluated against the competition effect of trees to predict crop response.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s003740050482
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  • 63
    Digitale Medien
    Digitale Medien
    Leucaena hedgerow intercropping and cattle manure application in the Ethiopian highlands II. Maize yields and nutrient uptake (1999)
    Springer
    Biology and fertility of soils 28 (1999), S. 196-203 
    Details
    ISSN: 1432-0789
    Schlagwort(e): Key words Alley cropping ; Calcium ; Magnesium ; Nitrogen ; Phosphorus ; Leaf pruning
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Geologie und Paläontologie , Land- und Forstwirtschaft, Gartenbau, Fischereiwirtschaft, Hauswirtschaft
    Notizen: Abstract  The effects of Leucaena leucocephala and L. pallida prunings and cattle manure on maize nutrient uptake and yield were investigated in a hedgerow intercropping trial in the Ethiopian highlands. Hedgerow intercropping (also called alley cropping) is an agroforestry system in which trees are grown in dense hedges between alleys where short-cycle crops are grown. The hedges are pruned periodically during the cropping period and the prunings are added to the soil as green manure. For each leucaena species, the experiment had 16 treatments resulting from a factorial combination of four levels of leucaena leaf prunings (no prunings applied; first prunings applied; first and second prunings applied; first, second and third prunings applied), two levels of air-dried cattle manure (0 and 3 t dry matter ha–1) and two levels of N fertilizer (0 and 40 kg N ha–1 as urea). Uptake of N, P and K increased significantly with application of the three nutrient sources, but uptake of Ca and Mg either did not respond or decreased with application of prunings and manure. All the three factors increased maize grain and stover yields significantly, usually with no significant interactions between the factors. At least two applications of prunings were required to significantly increase nutrient uptake and maize yield. Maize in the row closest to the hedge did not respond to these nutrient inputs. It is concluded that hedgerow intercropping, with or without manure application, can increase crop yields moderately (to 2–3 t ha–1 maize grain yields) in the highlands, but P, Ca and Mg may have to be supplied from external sources if they are deficient in the soil. Additional N is still required for higher yields (〉4 t ha–1 maize grain yields). However, quantification of the competition effects of the trees is also required to confirm these results.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s003740050483
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  • 64
    Digitale Medien
    Digitale Medien
    Rainfall effects on erosion of earthworm casts and phosphorus transfers by water runoff (1999)
    Springer
    Biology and fertility of soils 30 (1999), S. 7-13 
    Details
    ISSN: 1432-0789
    Schlagwort(e): Key words Earthworm ; Surface casts ; Rainfall events ; Soil erosion ; Phosphorus
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Geologie und Paläontologie , Land- und Forstwirtschaft, Gartenbau, Fischereiwirtschaft, Hauswirtschaft
    Notizen: Abstract  We investigated whether, under a temperate climate and in a maize crop, earthworm casts could contribute to soil erosion and further favour the exportation of phosphorus by runoff waters. Recording of casts was made in compacted (wheel-tracks) and non-compacted inter-rows, for a 2-month period in spring. To assess the rainfall impact on cast evolution, half of the observation sites were protected against rain splash by a nylon mesh placed above the soil surface. The water runoff was collected and analysed for sediment contents and phosphorus concentration. The mean annual production of surface casts was calculated to be 34 kg (dry weight) year–1 kg–1 earthworm (fresh weight). Synchronization between cast erosion and rainfall events was shown under natural conditions (unprotected sites). The erosion rate was 4 times greater over rainy periods than dry ones, reaching 80% of cast numbers. It appeared that not the runoff effect but the splash effect, due to the kinetics of the drops, disrupted casts. Newly formed casts disappeared first, with the erosion rate decreasing twofold for casts more than 10 days old. Cast erosion and runoff, as well as worm casting activity, were greater under compacted sites than under non-compacted sites, indicating an influence of earthworms on soil erosion from compacted soils. The total phosphorus content was similar in casts and uningested soil (0.80 mg phosphorus g–1). Potential phosphorus losses from cast erosion was calculated to reach 25–49 mg phosphorus m–2 per rainfall event depending on soil compaction. The amounts of particulate phosphorus recovered in water runoff after each rainfall event varied from 1 mg to 11 mg phosphorus. These results are compared and discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s003740050580
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  • 65
    Digitale Medien
    Digitale Medien
    Nitrogen and phosphorus uptake in two Idaho (USA) headwater wilderness streams (1999)
    Springer
    Oecologia 119 (1999), S. 247-255 
    Details
    ISSN: 1432-1939
    Schlagwort(e): Key words Nitrogen ; Phosphorus ; Nutrient spiraling ; Uptake rate and length ; Stream nutrient cycling
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract Nitrate and phosphate solutions were released into two reaches of two central Idaho streams to determine within- and between-stream variability in uptake lengths, uptake rates, and mass transfer coefficients. Physical and biotic stream characteristics and periphyton nitrate-uptake rates in recirculating chambers were measured to determine their influence on nutrient dynamics. Phosphate uptake length did not differ among the four reaches. There were no within-stream differences in nitrate uptake lengths but they did differ between the two streams. Long nitrate uptake lengths likely were due to instream concentrations above saturation but also may have been influenced by differences in active surface area and algal abundance. Nitrate and phosphate uptake lengths were longer, and uptake rates higher, than most other published values. However, mass transfer coefficients were comparable to measurements in other streams. Mass transfer coefficients may be a better parameter for temporal and spatial comparisons of instream nutrient dynamics, and for determining the underlying causes of variability in uptake length.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s004420050783
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  • 66
    Digitale Medien
    Digitale Medien
    Importance of epiphytic cyanobacteria as food sources for heterotrophs in a tropical seagrass bed (1999)
    Springer
    Coral reefs 18 (1999), S. 263-271 
    Details
    ISSN: 1432-0975
    Schlagwort(e): Key words Syringodium isoetifolium ; Cyanobacteria ; Stable isotopes ; Nitrogen ; Phosphorus
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Geologie und Paläontologie
    Notizen: Abstract  The natural carbon and nitrogen stable isotope ratios (δ13C, δ15N) of various autotrophs and heterotrophs were measured in a Syringodium isoetifolium-dominated seagrass bed at Dravuni Island, Fiji to define carbon and nitrogen sources for heterotrophic organisms in a system where few animals graze directly on seagrass leaves. The organic carbon, nitrogen, and phosphorus content of organisms was also determined. The δ13C and δ15N data suggest that herbivorous heterotrophs in this seagrass bed depend significantly on epiphytic cyanobacteria rather than seagrass leaves and its detritus. This can be attributed to relative differences in nitrogen content of those organic materials. The cyanobacteria nitrogen content (3.6–4.8% of DW) is nearly half that of heterotrophs (7.0–8.6% N of DW) while that of S. isoetifolium origin (0.6–1.1% N of DW) is less than one third of the cyanobacteria nitrogen content. Phosphorus content was similar among cyanobacteria (0.8–1.1 mg g-1) and S. isoetifolium (0.4–1.4 mg g-1). These results suggest that cyanobacteria are important food sources for heterotrophs at the study site, and that inorganic nitrogen released through breakdown of cyanobacteria by heterotrophs may support the continued production of S. isoetifolium.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s003380050191
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  • 67
    Digitale Medien
    Digitale Medien
    Modelling nutrient fluxes from source to river load: a macroscopic analysis applied to the Rhine and Elbe basins (1999)
    Springer
    Hydrobiologia 410 (1999), S. 123-130 
    Details
    ISSN: 1573-5117
    Schlagwort(e): Nitrogen ; Phosphorus ; rivers ; modelling
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract In many European rivers, including the major streams of the Rhine and Elbe basins, the nutrient load (N and P) still exceeds target levels. In this paper, a model is presented that describes the river nutrient load as a function of nutrient sources, runoff and lithology in the upstream basin. The model was tested with independent data on nutrient sources (input) and nutrient river load (output) for 130 specific combinations of sub-basins and 5 year periods. A wide range of river systems within the Rhine and Elbe basins were included and the analysis covers a period of 25 years from 1970 to 1995. Most of the observed spatial and temporal variation in the average annual river nutrient load was successfully described by the model. It is therefore concluded that the model can be used to predict the effect of changes in nutrient sources (e.g. reduction of livestock numbers, further improvement of waste water treatment plants etc.) on the average annual nutrient loads of the rivers Rhine, Elbe and their main tributaries.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1023/A:1003783109031
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  • 68
    Digitale Medien
    Digitale Medien
    Photochemistry of 9,10-Dicarbonyl-9,10-dihydroanthracene - A Source of 9,10-Dehydroanthracene? (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 57-60 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Benzyne ; Dehydroanthracene ; Matrix isolation ; Photochemistry ; Bergman reaction ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -9,10-Didehydroanthracene (1) is an interesting derivative of p-benzyne that has been subject of several studies. In contrast to an earlier report, the photochemical decarbonylation of 9,10-dicarbonyl-9,10-dihydroanthracene (2) does not lead to 1 but rather to the ring-opened ene-diyne 4. The key intermediate for this reaction is keto carbene 7 which is formed by monodecarbonylation of 2. Carbene 7 is labile towards visible-light irradiation and easily looses the second CO molecule to give 4. Carbene 7 and diyne 4 are characterized by IR and UV/Vis spectra, the IR spectra are compared to calculations at the B3LYP/6-31G(d,p) level of theory.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 69
    Digitale Medien
    Digitale Medien
    Reversal Diastereofacial Selectivity in the n-Butyllithium Addition to O-Protected N-Trimethylsilylimines of (2S)-Lactal: Enthalpic versus Entropic Contributions (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 61-65 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Nucleophilic addition ; Solvent effect ; Reversal of diastereoselectivity ; Temperature effect ; Imines ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Commonly observed, but rarely explored, is the possibility of modifying the diastereomeric excess (de%) by means of temperature. A complete reversal in the diastereofacial selectivity could be obtained whenever the diastereoisomers concerned are differentially favored by enthalpy and entropy. The enthalpic or entropic dominance of a diastereoisomer depends greatly on the reaction solvent used.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 70
    Digitale Medien
    Digitale Medien
    Syntheses of Donor-Acceptor-Substituted 2,6-Stellanes (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 73-81 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Donor-acceptor systems ; Cage compounds ; Stelladione ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -A number of condensations could be carried out using tricyclo[3.3.0.03,7]octane-2-one (stellanone, 4) and tricyclo[3.3.0.03,7]octane-2,6-dione (2,6-stelladione, 5) as starting materials. The components for condensations were 2-trimethylsilyl-1,3-dithiane (6), 1,1-bis(trimethylsilyl)-1H-cyclopropa[b]naphthalene (7), its 3,6-dimethoxy-substituted analogue 8, fluorene (12), xanthene (13), diethyl malonate (14), and malononitrile (15). The condensation reactions with 5 yielded mono- and disubstituted products, among them were the donor-acceptor-substituted 2,6-stellanes 33-35. The structures of 18 (prepared from stellanone and fluorene), 19, 24, 27, 31 and 32 (synthesized by condensation of 2,6-stelladione and 2-trimethylsilyl-1,3-dithiane and malononitrile, respectively) were determined by X-ray crystallography.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 71
    Digitale Medien
    Digitale Medien
    Synthesis of ω-Nitro Acids and ω-Amino Acids by Ring Cleavage of α-Nitrocycloalkanones (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 87-90 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Water ; α-Nitrocycloalkanones ; ω-Nitro acids ; Surfactant ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -The reaction of various α-nitrocycloalkanones 1 with aqueous 0.05 M NaOH, at 80 °C, in the presence of cetyltrimethylammonium chloride (CTACl) as a cationic surfactant, produces ω-nitro acids 2 in good yields. Reduction of the latter with HCOONH4/Pd-C, in methanol, at 80 °C affords ω-amino acids 3. The synthesis of methyl 9-oxodecanoate (8) is also reported.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 72
    Digitale Medien
    Digitale Medien
    On the Selective O-Alkylation of Ambident Nucleophiles - The Synthesis of Thiohydroxamic Acid O-Esters by Phase-Transfer Reactions (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 97-106 
    Details
    ISSN: 1434-193X
    Schlagwort(e): O-Alkylation ; Ambident nucleophile ; Thiazolethione ; Thiohydroxamic acid ; Phase-transfer reaction ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -O-Alkylation of cyclic thiohydroxamic acids 1 and 3-5 has been studied with a view to developing an efficient method for the synthesis of N-(alkoxy)pyridine-2(1H)-thiones and N-(alkoxy)thiazole-2(3H)-thiones. Four issues have been addressed and the following conclusions can be drawn: (i) Thiones 1 and 5 exist as O-H acids in the solid state. (ii) According to NMR investigations (1H, 13C), the thione structures should be largely retained in CDCl3, [D6]DMSO, and CD3OD solutions of acids 1, 3-5, as is also the case for pyridinethione salts 2a-h. (iii) O-Alkylation of pyridinethione salts occurs in competition with S-alkylation. Selective O-alkylation is however possible, if thiohydroxamate salts with large countercations, such as M = NBu4, are treated with hard alkylating reagents in polar aprotic media. (iv) As tetrabutylammonium thiohydroxamates, such as 2f, are highly useful in the synthesis of cyclic thiohydroxamic acid O-esters, we have developed an efficient protocol for the preparation of N-(alkoxy)pyridine-2(1H)-thiones directly from acid 1 using phase-transfer conditions (alkyl halide or sulfonic acid ester, CH3CN, K2CO3, Bu4NHSO4). This method has proved particularly successful for the synthesis of N-(alkoxy)thiazole-2(3H)-thiones 11, 20-28, which were obtained in yields of up to 87%.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 73
    Digitale Medien
    Digitale Medien
    Palladium(0)-Catalyzed Asymmetric Synthesis of 1,2,3,4-Tetrahydro-2-vinylquinoxalines (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 129-134 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Tetrahydro-2-vinylquinoxaline ; Cyclization ; Palladium ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Reaction of (Z)-1,2-bis(methoxycarbonyloxy)but-2-ene (2) with various N,N-bis(arylsulfonyl)-o-phenylenediamines 1 was catalyzed by a palladium complex associated with chiral ligands to give optically active 1,4-bis(arylsulfonyl)-1,2,3,4-tetrahydro-2-vinylquinoxalines 3 with up to 62% ee. The use of (S)-MeOBIPHEP as the chiral ligand and N,N-bis(p-tolylsulfonyl)-o-phenylenediamine (1i) as the nucleophile led to the highest ee at 25 °C, regardless of the solvent used. The enantioselectivity of the cyclization is strongly affected by the nature of the substituents at the nitrogen atom.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
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  • 74
    Digitale Medien
    Digitale Medien
    Stereoselective Synthesis of Enantiomerically Pure β-Fluoroalkyl γ-Butyrolactones by Sulfoxide-Directed Lactonization (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 111-115 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Fluorine ; Lactones ; Annulation ; Ketene ; Sulfoxides ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Enantiomerically pure α,α-dichloro β-fluoroalkyl γ-p-tolylthio γ-butyrolactones trans-6a-c have been obtained with excellent stereocontrol (〉 98:2) and enantiomeric purity (〉 98:2) by sulfoxide-directed lactonization (Marino's annu-lation reaction) of β-fluoroalkyl vinyl sulfoxides (R)-(E)-5a-c with dichloroketene. Highly chemoselective dechlorination and desulfurization reactions performed on trans-6c efficiently provided the β-chlorodifluoromethyl γ-butyrolactone (S)-8c, the absolute stereochemistry of which was determined by X-ray diffraction analysis of its γ-p-tolylthio precursor (2R,3S)-7c.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 75
    Digitale Medien
    Digitale Medien
    Reaction of Nitrosobenzene with 4-Methoxy-N-methyleneaniline (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 141-143 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Nitrosobenzene ; 4-Methoxy-N-methyleneaniline ; 1,3,5-Tris(4-methoxyphenyl)-1,3,5-triazinane ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -A 1:1 adduct produced in the reaction of nitrosobenzene (2) with 1,3,5-tris(4-methoxyphenyl)-1,3,5-triazinane (3) has been shown by X-ray diffraction structure analysis to be the N′-(4-methoxyphenyl)-N-phenyl-N-oxyformamidinium species 5.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 76
    Digitale Medien
    Digitale Medien
    A New Diastereoselective Synthesis of anti-α-Alkyl α-Hydroxy β-Amino Acids (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 155-161 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Alkylation ; Oxazolines ; anti-α-Alkyl α-hydroxy β-amino acids ; Lithium dianion ; Penicillin G acylase ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -As part of an ongoing project concerning the synthesis of enantiomerically pure α-hydroxy β-amino acids, we have now developed a general strategy allowing the synthesis of anti-α-alkyl α-hydroxy β-amino acids. Our procedure involves the intermediate formation of trans-oxazolines, which are alkylated at C-5 with good to high diastereoselectivity and then hydrolysed under mildly acidic conditions, affording in quantitative yield the corresponding hydroxy amides. The starting (R)-3-amino-3-phenylpropanoic acid and (S)-3-aminobutanoic acid were obtained in enantiomerically pure form by selective enzymatic hydrolysis of the corresponding phenylacetylamides with penicillin G acylase.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 77
    Digitale Medien
    Digitale Medien
    Palladium(0)-Catalyzed Reaction of Acidic Anilines with (Z)-2-Butene-1,4-diyl Dicarbonate - Preparation of N-Aryl-4-vinyloxazolidin-2-ones (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 181-186 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Palladium catalysis ; Homogeneous catalysis ; Anilines ; Alkylation ; Oxazolidinones ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Palladium-catalyzed reaction of acidic anilines with (Z)-2-butene-1,4-diyl dicarbonate affords N-aryl-4-vinyloxazolidin-2-ones. The success of the reaction depends on the acidity of the aniline and requires in situ conversion of the dicarbonate into carbamate carbonate by nucleophilic attack of the aniline conjugate base followed by palladium-catalyzed intramolecular cyclization.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 78
    Digitale Medien
    Digitale Medien
    Substituent Effects on the Vinylcyclopropane-Cyclopentene Rearrangement - A Theoretical Study by Restricted and Unrestricted Density Functional Theory (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 215-220 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Density functional calculations ; Vinylcyclopropane-cyclopentene rearrangement ; [1,3]-Sigmatropic shift ; Biradical-like transition structure ; Substituent effects ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -The effect of donor substitution by the hydroxy group and of acceptor substitution by the cyano group on the activation energies of the vinylcyclopropane-cyclopentene rearrangement was calculated by the spin-restricted RB3LYP/6-31G* method for reactant structures and by the spin-unrestricted UB3LYP/6-31G* method for transition structures. The activation energies of the rearrangement of hydroxy- and cyano-substituted vinylcyclopropanes are very similar for substitution in the same position. In agreement with earlier findings the substituent effects on the activation energies are closely connected with the radical stabilizing properties of the substituents. As indicated by singlet/triplet splitting energies, the transition structures are essentially biradicaloid. In spite of spin pairing in the transition structure the substituent effects on bond lengths and on stabilization energies are very similar to those of the free radicals corresponding to the two radical substructures. Thus, the transition structures may be considered, in good approximation, as structures consisting of two weakly interacting radicals.Supporting information for this article is available on the WWW under -http://www.wileY-Vch.de/contents/jc_2046/1999/98349_s.pdf or from the author.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 79
    Digitale Medien
    Digitale Medien
    Syntheses and Reactions of 1-Amino-2,2-dialkylcyclopropane-1-carbonitriles and -carboxamides - Potential Precursors of ACC Derivatives (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 239-250 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Cyclopropanes ; Rearrangements ; Cyanohydrins ; Schiff bases ; Small ring systems ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -The direct cyclization of 2-amino-4-chloro-3,3-dimethylbutanenitrile with potassium tert-butoxide in THF afforded 1-amino-2,2-dimethylcyclopropane-1-carbonitrile and a dimerization product. Various new cis- and trans-1-(tert-butylamino)-2-benzyl-2-methylcyclopropane-carbonitriles and© the corresponding cyclopropanecarboxamides have been synthesized, with focus on the isolation of the pure stereoisomeric cyclopropanecarboxamides. The relative configuration of the stereoisomers was established by X-ray crystallographic analysis of one of the model compounds. A new route to the latter functionalized cyclopropanes was developed by reaction of 1-methoxycyclopropylamines with potassium cyanide. Some remarkable rearrangements of 1-aminocyclopropane-1-carbonitriles into azetidine and oxazine derivatives via Favorskii-derived intermediates are reported. Various aspects of the chemistry of geminally functionalized cyclopropanes are discussed.
    Zusätzliches Material: 1 Ill.
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  • 80
    Digitale Medien
    Digitale Medien
    Regio- and Stereoselective Synthesis of Vinylallenes by 1,5-(SN′′)-Substitution of Enyne Acetates and Oxiranes with Organocuprates (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 267-275 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Vinylallenes ; Organocuprates ; Substitution ; Stereoselective synthesis ; Copper catalysis ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Enyne acetates 2, 4, 6, and 8, as well as enyne oxiranes 10, with different substitution patterns react with organocuprates regioselectively under 1,5-(SN2′′)-substitution to provide vinylallenes 11 and 12. With lithium dimethylcuprate, reduced vinylallenes originating from a (formal) transfer of a hydride ion to the substrate are formed in some cases. The products are usually obtained as mixtures of (E/Z)isomers; however, pure (E)-vinylallenes are formed occasionally. The 1,5-substitutions can also be carried out with catalytic amounts of copper reagents. The reaction of chiral enyne acetate (S)-2a with tBu2CuLi · LiCN proceeds enantioselectively, so that this transformation constitutes a new case of remote stereocontrol.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 81
    Digitale Medien
    Digitale Medien
    Reactions of the Hydrofluoroborate Salts of Open-Chain Analogues of Reissert Compounds with Some α,β-Ethylenic Esters (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 297-303 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Nitrogen heterocycles ; Open-chain analogue of Reissert compound ; Hydrofluoroborate salts ; α,β-Ethylenic esters ; 1,3-Dipolar cycloaddition ; Azomethine ylide ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -The reaction of the hydrofluoroborate salt of an open-chain analogue of a Reissert compound with some α,β-ethylenic esters does not give a [4 + 2] cycloadduct, as previously described in the case of ethyl acrylate. The reaction starts with a 1,3-dipolar cycloaddition of a münchnone imine 5c, d. The [3 + 2] cycloadducts 13 evolve via a rearrangement-condensation sequence to give a substituted 2-pyridone derivative 18 or 19. The proposed mechanism has been verified by the isolation and structural X-ray analysis of some compounds of the reaction sequence.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 82
    Digitale Medien
    Digitale Medien
    EPC-Synthesis of β-Amino Acid Derivatives through Lithiated Hydropyrimidines (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 335-360 
    Details
    ISSN: 1434-193X
    Schlagwort(e): 2-tert-Butylhydropyrimidinones ; 3-Aminocarboxylic acid derivatives ; Cyclic imino esters ; Lithium enaminates ; Alkylations ; β-Amino acids ; Asymmetric synthesis ; Kinetic resolution ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Racemic and enantiopure 2-tert-butyltetrahydropyrimidinones (from pivalaldehyde and 3-aminocarboxylic acids) are converted to Alloc-, Boc-, and Z-protected cyclic imino esters (7-10, Schemes 2-4). These are deprotonated to Li enaminates (K, L). Reactions with electrophiles (prim., sec. alkyl, allyl, benzyl, propargyl halides, aldehydes, imines, enoates) give good yields and are highly diastereoselective (products 11-42, Schemes 5-10). A two-step cleavage (removal of protecting group and hydrolysis) under very mild conditions converts the heterocyclic products to α-branched β-amino acid methyl esters (43-61, Schemes 11-13). The structure of the products is determined by NMR spectroscopy (Figure 1), by chemical correlation (Scheme 14), and by X-ray analysis (Figure 2, 3, 7, Table 1). A structure of the Li enaminates is proposed (Figure 4). Mechanistic models are derived for the reactions occurring with formation of two stereogenic centers with relative topicity like (Figures 5, 6).
    Zusätzliches Material: 7 Ill.
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  • 83
    Digitale Medien
    Digitale Medien
    A Unified Synthetic Strategy for the Indolopyridine Alkaloid Group (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 373-378 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Alkaloids ; Cross-coupling ; N-Heterocycles ; Palladium ; Synthesis design ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Thermal or acetyl chloride induced cyclization of bromoenamide 10 affords the pentacyclic derivative 12 with high yield and regioselectivity. From this common synthetic intermediate, palladium-catalyzed reactions allow the total synthesis of indolopyridine alkaloids 1-6.Supporting information for this article is available on the WWW under -http://www.wileY-Vch.de/contents/jc_2046/1999/98332_s.pdf or from the author.
    Materialart: Digitale Medien
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  • 84
    Digitale Medien
    Digitale Medien
    Conformational Preferences of Peptides Containing Reverse-Turn Mimetic Bicyclic Lactams: Inverse γ-Turns versus Type-II′ β-Turns - Insights into β-Hairpin Stability (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 389-400 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Reverse-turn mimics ; γ-Turns ; β-Turns ; β-Hairpins ; NMR spectroscopy ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -The solid-phase synthesis and characterization of a series of peptides (3-9), containing reverse-turn mimetic bicyclic lactams (1a, 1b), was reported in the preceding paper. The bicyclic lactams (1a, 1b) possess high structural similarity to the two central residues of a β-turn. The conformational preferences of the constrained peptides have been investigated by NMR spectroscopy and IR spectroscopy. Our experimental results have been complemented by computer modelling studies and show that the constrained peptides (3-9) form an inverse γ-turn or a type-II′ β-turn through intramolecular hydrogen bonding, depending on the nature of the reverse-turn mimic. In N-acetylated tetrapeptide mimics incorporating the two different bicyclic lactams (a series and b series), H5 is available for either a γ-turn (7-membered ring with the carbonyl group of the bicyclic lactam) or a β-turn (10-membered ring with the carbonyl group of residue 2), as shown in Figures 7 and 9. The a series incorporating the (5,7)-bicyclic lactam predominantly induces the γ-turn conformation, while the b series incorporating the (5,6)-bicyclic lactam can promote either a γ-turn or a β-turn conformation, with the β-turn usually being preferred and with varying degrees of β-hairpin formation.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
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  • 85
    Digitale Medien
    Digitale Medien
    Deprotonation of Oxazolinyloxiranes: Formation of Substituted Acyloxiranes (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 409-417 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Deprotonation ; Oxiranyloxazolines ; Oxazolinyloxiranyllithium compounds ; Oxazolidines ; Acyloxiranes ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Deprotonation of oxazolinyloxiranes 1a, 1h, and 1k with sBuLi/TMEDA at -100 °C in Et2O furnishes oxazolinyloxiranyllithium compounds[1]1b, 1i, and 1l which are stable at low temperature and can be trapped with electrophiles to give substituted oxiranes 1c-1g and 1j. The reaction of 1b with aldehydes produced diastereomers syn (2a-d) and anti (3a-d). Oxiranyllithium 1i from trans-1-(4,4-dimethyl-2-oxazolinyl)-2-p-tolylepoxyethane (1h) was found to be configurationally stable while oxiranyllithium 1l, generated from the cis isomer 1k, was not. Oxazolinylepoxides 1d, 1j, and 1m could be deblocked to acyloxiranes 5a-e through oxazolidines 4a-e.
    Zusätzliches Material: 2 Ill.
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  • 86
    Digitale Medien
    Digitale Medien
    N-Substituted 1-Aminoindoles from Electrogenerated N-Substituted 2-(ortho-Nitrosophenyl)ethylamines (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 419-430 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Electrochemistry ; Electrosynthesis ; Nitrosobenzenes ; Nitrogen heterocycles ; 1-Aminoindoles ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -An electrochemical methodology offering efficient access to N-alkyl- and N-aryl-substituted 1-aminoindoles has been developed. N-Substituted 2-(ortho-nitrosophenyl)ethylamines, electrogenerated in a “redox” flow cell, undergo intramolecular cyclization to hydrocinnoline-type intermediates. Under slightly basic conditions, these undergo spontaneous ring-contraction to produce the N-substituted heterocycles in good yields. The reactions have been studied in slightly acidic and slightly basic aqueous alcoholic media.
    Zusätzliches Material: 11 Ill.
    Materialart: Digitale Medien
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  • 87
    Digitale Medien
    Digitale Medien
    Synthesis of Enantiopure β- and γ-Amino Alcohols from Homochiral α- and β-Aminoacylsilanes as Stable Synthetic Equivalents of α- and β-Amino Aldehydes (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 437-445 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Aminoacylsilanes ; Amino aldehydes ; Amino alcohols ; Allylation ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -A practical route is described for the synthesis of enantiopure β- and γ-amino alcohols with two stereocenters, starting from homochiral α- (1 and 5) and β- (13 and 16) -aminoacylsilanes, and involving stereoselective addition of allylmetal compounds and subsequent stereospecific protiodesilylation of the adducts. The degree of diastereoselectivity achieved in the nucleophilic addition step depends on both the nitrogen-protecting group and the reagents used. Diastereomeric excess (de) values equal to or higher than 98% were obtained in the TiCl4-promoted allylation of the N-Pht-aminoacylsilanes 1 and 13 and of the N-Ts-aminoacylsilane 5 with allyltrimethylsilane. Lower de values were obtained in the Sc(OTf)3-catalyzed allylation of 5 with tetraallyltin and in the additions of both allyltrimethylsilane and tetraallyltin to the N-Ts-β-aminoacylsilane 16. Protiodesilylation of the adducts, leading to the β- and γ-amino alcohols, was accomplished with TBAF, except in the case of the adducts obtained from 5. For these, a preliminary removal of the tosyl group was necessary, which was accomplished with simultaneous desilylation by treatment with Na in liquid ammonia.Supporting information for this article is available on the WWW under -http://www.wileY-Vch.de/contents/jc_2046/1999/98342_s.pdf or from the author.
    Zusätzliches Material: 1 Tab.
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  • 88
    Digitale Medien
    Digitale Medien
    Diastereoselective Intramolecular meta Photocycloaddition of Side-Chain-Substituted 5-(2-Methoxyphenyl)pent-1-enes (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 463-470 
    Details
    ISSN: 1434-193X
    Schlagwort(e): meta Photocycloaddition ; Photochemistry ; Steric hindrance ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Irradiation of a series of 5-(2-methoxyphenyl)pent-1-enes substituted with a hydroxy or trimethylsilyloxy group at the α-, β-, or γ-position of the side-chain yields in all cases meta photocycloadducts, in which the configuration at the substituted carbon atom is mainly endo. This indicates that the diastereoselectivity originates from minimization of steric interactions between the side-chain substituent and the ortho-methoxy group at the arene unit. Hydrogen bonding does not seem to be involved. The introduction of the side-chain substituents also influences the regioselectivity of the addition: The linear to angular adduct ratios are significantly increased compared to the case of the parent compound.
    Zusätzliches Material: 3 Tab.
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  • 89
    Digitale Medien
    Digitale Medien
    5-Aza-7-deaza-2′-deoxyguanosine: Oligonucleotide Duplexes with Novel Base Pairs, Parallel Chain Orientation and Protonation Sites in the Core of a Double Helix (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 485-496 
    Details
    ISSN: 1434-193X
    Schlagwort(e): 5-Aza-7-deaza-2′-deoxyguanosine ; Oligonucleotides ; Parallel DNA ; Protonated base pairs ; Tm values ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Oligonucleotides containing 5-aza-7-deaza-2′-deoxyguanosine (1) were synthesized. Solid-phase synthesis was performed with the phosphonate 15 or the phosphoramidite 5. The amino-unprotected phosphonate 4 was also employed. Hybridization studies of oligonucleotides containing 1 resulted in new base pairs leading to duplexes with parallel (ps) or antiparallel (aps) chain orientation. Among those with parallel chains a stable “purine-purine” base pair was observed between 5-aza-7-deazaguanine and guanine or 7-deazaguanine. Antiparallel stranded duplexes are formed when 5-aza-7-deazaguanine pairs with cytosine. This base pair has only two hydrogen bonds under neutral conditions but is stabilized by a third one in acidic medium. A new base pair is also detected between the base of 1 and isoguanine (neutral medium).
    Zusätzliches Material: 1 Ill.
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  • 90
    Digitale Medien
    Digitale Medien
    Polar and Steric Substituent Effects in 5-exo-trig Cyclizations of 1-Aryl-4-penten-1-oxyl Radicals (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 523-523 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -By mistake wrong concentrations were given in the footnote of Table 1 and in the Discussion. Instead of c0 = 1.2 M read c0 = 0.12 M if 2-naphthalenethiol was used as hydrogen donor and instead of c0 = 1.8 M read c0 = 0.18 M if Bu3SnH was used to trap photoproducts. In Table 2 relative rate constants of radical 2d refer to radical 2e and vice versa as correctly stated in the Discussion. In the Experimental Section (Iodocyclization) read 2.25 g (8.86 mmol) of iodine instead of 2.25 g (1.10 mmol) of iodine.
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  • 91
    Digitale Medien
    Digitale Medien
    Arylboron Compounds as Acid Catalysts in Organic Synthetic Transformations (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 527-538 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Tris(pentafluorophenyl)borane ; Diarylborinic acid ; Arylboronic acid ; Chiral arylboron catalyst ; Lewis acid ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Arylboron compounds, ArnB(OH)3-n (n = 1-3), bearing electron-withdrawing aromatic groups such as triarylboranes, diarylborinic acids, and arylboronic acids represent a new class of air-stable and water-tolerant Lewis acid or Brønsted acid catalysts in organic synthesis. In particular, while tris(pentafluorophenyl)borane has primarily been used as a co-catalyst in metallocene-mediated olefin polymerization, its potential as a Lewis acid catalyst for organic transformation is now much more extensive. Diarylborinic acids and arylboronic acids have shown themselves to be powerful tools in the design of chiral boron catalysts. This article provides a comprehensive summary of the organic transformations catalyzed by arylboron compounds as acids.
    Zusätzliches Material: 2 Ill.
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  • 92
    Digitale Medien
    Digitale Medien
    2D-NMR-Guided Constitutional Analysis of Organic Compounds Employing the Computer Program COCON[#] (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 573-577 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Structure elucidation ; Constitutional analysis ; Natural products ; HMBC ; Computational chemistry ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -The computer program COCON is introduced as a tool for the comprehensive structure elucidation of unknown organic compounds. In particular, structural proposals made on the basis of the molecular formula and of 2D-NMR experiments can be analyzed for the existence of alternative constitutions being in agreement with the same data set. The computational speed grounds on the evaluation of ambiguous long-range connectivity information during the process of structure generation. The data set experimentally obtained for the marine natural product oroidin (1) was selected, because proton-poor compounds usually cause uncertainties in NMR-based structure determinations. The calculation results encourage to move from the experience-based analysis of NMR chemical shifts or of MS fragmentations to the automated evaluation of routinely available connectivity information.Supporting information for this article is available on the WWW under -http://www.wileY-Vch.de/contents/jc_2046/1999/98241_s.pdf or from the author.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 93
    Digitale Medien
    Digitale Medien
    3,5-Dimesityl-1,2,4-oxadiphosphole - Synthesis and Reactivity of a Novel Heterocycle (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 587-595 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Phosphaalkenes ; Heterodiphospholes ; Cycloadditions ; Phosphaalkyne cyclooligomers ; Phosphorus-carbon cage compounds ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -The first synthesis of a 1,2,4-oxadiphosphole 6 has been achieved by vacuum thermolysis of mesitylphosphaalkene 5. The novel heterocycle 6 exhibits an enormous potential for cycloaddition reactions, which predominantly proceed selectively at low temperatures. Compound 6 undergoes addition with two equivalents of phosphaalkynes 10 by a [4+2] cycloaddition/homo Diels-Alder reaction sequence to form novel oxatetraphosphadeltacyclenes 12 and 13. Tetrachloro-o-benzoquinone (14) undergoes a selective [4+1] cycloaddition with 12 and 13 leading to the spirocyclic products 15 and 16 containing λ5-phosphorus atoms. Treatment of the oxadiphosphole 6 with dimethyl acetylenedicarboxylate (17) provides the first access to a 1,2-oxaphosphole 18, which is formed after an initial [4+2] cycloaddition followed by a retro Diels-Alder reaction. An unexpected reaction of 6 is observed with tri-tert-butylazete (20) furnishing a new polycyclic system (→ 21).
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 94
    Digitale Medien
    Digitale Medien
    Synthesis of 1β-Methylcarbapenem Antibiotic Precursors by Cyclization Using π-Allylpalladium Complexes (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 621-626 
    Details
    ISSN: 1434-193X
    Schlagwort(e): 1β-Methylcarbapenems ; Palladium ; Ruthenium ; Catalysis ; Cyclizations ; Stereoselective hydrogenation ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -An efficient diastereoselective multi-step synthesis of bicyclic 1β-methylcarbapenem antibiotic precursors has been developed, starting from the commercially available 4-acetoxyazetidin-2-one 4. Chiral ruthenium catalysts are used in the hydrogenation step to control the β-stereochemistry at the 1-position, and a π-allylpalladium ring-closure strategy is used to form the functionalized carbapenem skeleton.
    Zusätzliches Material: 1 Tab.
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  • 95
    Digitale Medien
    Digitale Medien
    Oligo-2,6-naphthylenevinylenes - New Building Blocks for the Preparation of Photoluminescent Polymeric Materials (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 643-651 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Oligomers ; Synthesis design ; Substituent effects ; Luminescence ; Cyclic voltammetry ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Synthetic strategies towards appropriate symmetric and unsymmetric functionalization of the naphthalene ring are presented. By means of Knoevenagel and Wittig condensation reactions new fluorescent, differently functionalized oligo(2,6-naphthylenevinylene)s have been synthesized, the presence of terminal aldehyde or bromine substitution opening the way to the incorporation of the fluorescent trimers in a variety of polymeric materials. The effect of substituting the phenylene ring by the more bulky dialkoxynaphthalene system in arylenevinylene-type materials is studied from the structural point of view and the possibility to tune the emission color and the electron affinity through the introduction of naphthylenevinylene and cyano-substituted naphthylenevinylene units is also investigated.
    Zusätzliches Material: 4 Ill.
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  • 96
    Digitale Medien
    Digitale Medien
    New Type of Skipped Oligoaziridines: Synthesis of New Fatty AcidDerivatives Containing Aziridine Functions (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 661-664 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Aziridines ; N-Heterocycles ; Fatty acids ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -The first successful preparation of the aziridines methyl cis-9,10;cis-12,13-diepiminooctadecanoate (3) derived from linoleic acid, and methyl cis-9,10;cis-12,13;cis-15,16-triepiminooctadecanoate (6) derived from linolenic acid, is reported. Remarkably, the bis- and trisaziridine were obtained in a reaction sequence that consists of only two steps, using technically pure methyl esters of epoxidized sunflower and linseed oil. The conversion of methyl 9,10;12,13-diepoxyoctadecanoate (1), with sodium azide and ammonium chloride in ethanol in the presence of water, yielded the new diazidodihydroxy compound methyl 9(10),12(13)-diazido-10(9),13(12)-dihydroxyoctadecanoate (2) in the first step. 2 was obtained as a regioisomeric mixture. The reaction of 2 with triphenylphosphane led to the bisaziridine 3. The analogous conversion of methyl 9,10;12,13;15,16-triepoxyoctadecanoate (4), via the new triazidotrihydroxy compound methyl 9(10),12(13),15(16)-triazido-10(9),13(12),16(15)-trihydroxyoctadecanoate (5), afforded trisaziridine 6.
    Zusätzliches Material: 1 Tab.
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  • 97
    Digitale Medien
    Digitale Medien
    Novel Ligands for the Separation of Trivalent Lanthanides and Actinides - Tetrakis(phosphane sulfide) and -(phosphinic acid) Cavitands (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 665-674 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Cavitands ; Nuclear waste ; Actinide/lanthanide separation ; Solvent extraction ; Sulfur atoms ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -Cavitands with phosphane sulfide moieties 4 and 8a,b were prepared in good yields from their phosphane oxide analogues, as more stable alternatives for the dithiophosphinic acids used at present. The cavitands 7a and 7b with flexible butoxyphosphane oxide ligating sites are more efficient than cavitand 3 having rigid methylphosphane oxide groups as was studied with EuIII picrate extractions. Due to the absence of an ionic functionality in the phosphane sulfides 4 and 8a,b AmIII and EuIII are not extracted, not even in the presence of synergents (e.g. TBP, TOPO, HDNNS). Cavitand 10 with phosphinic acid groups efficiently extracts EuIII in 1:1 or 2:1 complexes, depending on the metal-to-ligand concentration ratio (extraction constants Kex1 = 3.9·10-5M2 and Kex2 = 1.9·102M, respectively). Furthermore, in the case of 10 EuIII is preferentially extracted over AmIII with a separation factor SEu/Am up to 5.
    Zusätzliches Material: 5 Ill.
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  • 98
    Digitale Medien
    Digitale Medien
    Preparation of 2,3,5-Tri-O-benzyl-4-thio-L-arabino-furanosides and the Corresponding 4′-Thionucleoside Analogues (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 691-696 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Carbohydrates ; 4-Thiofuranosides ; Nucleosides ; Reaction mechanisms ; NOE measurements ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -1-O-Acetyl-2,3,5-tri-O-benzyl-4-thio-L-arabino-furanose (9) has been prepared from D-xylose via the 1,4-dithio-L-arabino-furanoside 8. The crucial step of the reaction, i.e. the intramolecular cyclization of the open-chain dithioacetal 5, has been achieved in a yield of 90% by applying tetrabutylammonium iodide as promoter. Reaction of 9 with bis(trimethylsilyl)uracil or -thymine led to the benzyl derivatives 12 and 13 from which the deprotected 4′-thionucleoside analogues 14 and 15 have been prepared by debenzylation with boron tribromide.
    Zusätzliches Material: 1 Ill.
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  • 99
    Digitale Medien
    Digitale Medien
    100 Years of Baeyer-Villiger Oxidations (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 737-750 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Baeyer-Villiger oxidation ; Ketones ; Monopersulfate ; Peracids ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -In the present review, we report the discovery of the formation of esters and lactones by oxidation of ketones with a peroxide derivative, namely the Baeyer-Villiger reaction. This reaction was first reported by Adolf von Baeyer and Victor Villiger a century ago in 1899, just one year after the oxidant they used (KHSO5) has been described. Furthermore, Baeyer and Villiger established the composition of this new inorganic peroxide and showed that its instability was the reason of a controversy between several European chemists between 1878 and 1893. For the first 50 years the mechanism of the Baeyer-Villiger reaction was a matter of debate. A side product, 1,2,4,5-tetraoxocyclohexane, was ruled out as an intermediate in the ester formation by Dilthey. Criegee postulated a nucleophilic attack of the oxidant on the carbonyl group. This mechanism was confirmed by von E. Doering by a labeling experiment with [18O]benzophenone. The rearrangement step occurs with retention of the stereochemistry at the migrating center. The competitive migration and the rate-determining step are also discussed in this review.
    Zusätzliches Material: 4 Ill.
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  • 100
    Digitale Medien
    Digitale Medien
    Transferase Activity of a β-Glycosidase from Thermus thermophilus: Specificities and Limits - Application to the Synthesis of β-[1→3]-Disaccharides (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 757-763 
    Details
    ISSN: 1434-193X
    Schlagwort(e): Transglycosylation ; Glycosidases ; Thermus thermophilus ; Carbohydrates ; Chemistry ; General Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: -The aim of this paper is to test the ability of a β-glycosidase from Thermus thermophilus to catalyse transglycosylation reactions in the presence of nitrophenyl glycosides as donors and other monosaccharides as acceptors. Our results show that this enzyme is able to induce such reactions either with nitrophenylgalactosides, -glucosides and -fucosides. With the two former donors, the autocondensation of the donor, which thus acts also as an acceptor, is faster than the transglycosylation with other acceptors. Furthermore, as the regioselectivity of the reactions is mainly of the β-[1→3] type, good yields are obtained for the synthesis of 2-nitrophenyl-β-D-galactopyranosyl-[1→3]-β-D-galactopyranoside and 2-nitrophenyl-β-D-glucopyranosyl-[1→3]-β-D-glucopyranoside. Conversely, in the presence of p-nitrophenylfucoside, the autocondensation is very limited, and with methyl-α-D-galactoside as an acceptor, the regioselectivity is mainly of the β-[1→6]-type resulting in the synthesis of methyl-β-D-fucopyranosyl-[1→6]-α-D-galactopyranoside.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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