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  • ddc:004
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  • 1
    Publication Date: 2020-12-11
    Description: Im Mai 2009 wurde Wolfram|Alpha gestartet, ein Service, der seinen Namen von seinem Entwickler, dem britischen Mathematiker Stephen Wolfram, ableitet. Dem Benutzer soll nicht nur eine Liste von Webseiten als Ergebnis auf Anfragen geliefert werden, sondern Antworten auf konkrete Fragen geben. In diesem Report soll gezeigt werden, warum sichWolframjAlpha von Suchmaschinen abgrenzt und was die Berechnung von Antworten auf natürlichsprachliche Fragen möglich machen kann.
    Description: Wolfram|Alpha was started in May 2009 and it's a service whose name derives from the british mathematician Stephen wolfram. As a result for a request the user is not just supported with a list of websites but with answers for concrete questions. In this report it will be shown why Wolfram|Alpha seperates from search engines and moreover what makes the computation of answers for natural language queries possible.
    Keywords: ddc:004
    Language: German
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 2
    Publication Date: 2016-06-30
    Description: Executing applications in the Grid often requires access to multiple geographically distributed resources. In a Grid environment, these resources belong to different administrative domains, each employing its own scheduling policy. That is, at which time an activity (e.g., compute job, data transfer) is started, is decided by the resource's local management system. In such an environment, the coordinated execution of distributed applications requires guarantees on the quality of service (QoS) of the needed resources. Reserving resources in advance is an accepted means to obtain QoS guarantees from a single provider. The challenge, however, is to coordinate advance reservations of multiple resources. This work presents a system architecture and mechanisms to coordinate multiple advance reservations -- called co-reservations -- for delivering QoS guarantees to complex applications. We formally define the co-reservation problem as an optimization problem. The presented model supports three dimensions of freedom: the start time, the duration and the service level of a reservation. Requests and resources are described in a simple language. After matching the static properties and requirements of either side in a mapping, the reservation mechanism probes information about the future status of the resources. The versatile design of the probing step allows the efficient processing of requests, but also lets the resources express their preferences among the myriads of reservation candidates. Next, the best mapping is found through an implementation of the formal co-reservation model. Then, the mapping has to be secured, i.e., resources need to be allocated to a co-reservation candidate with all-or-nothing semantics. We study several goal-driven sequential and concurrent allocation mechanisms and define schemes for handling allocation failures. Finally, we introduce the concept of virtual resources for seamlessly embedding co-reservations into Grid resource management.
    Description: Die Ausführung von Anwendungen erfordert oft mehrere, geographisch verteilte Ressourcen. In Grid-Umgebungen gehören diese Ressourcen zu verschiedenen administrativen Organisationen, wobei jede ihre eigene Schedulingregeln verwendet. Das bedeutet, zu welcher Zeit eine Aktivität gestartet wird (z.B. ein Rechenjob), wird vom lokalen Ressourcenmanagementsystem entschieden. Die koordinierte Ausführung von verteilten Anwendungen erfordert Dienstgütegarantien für die benötigten Ressourcen. Das Reservieren von Ressourcen im Voraus ist ein Mittel, um Dienstgütegarantien von einem einzelnen Ressourcenanbieter zu erhalten. Die Herausforderung in dieser Arbeit ist, Vorausreservierungen von mehreren Ressourcen zu koordinieren. Es wird ein System für die Koordinierung mehrerer Vorausreservierungen -- Co-Reservierungen genannt -- für die Bereitstellung von Dienstgütegarantien vorgestellt. Wir definieren das Co-Reservierungsproblem als Optimierungsproblem. Das vorgestellte Modell unterstützt drei Freiheitsgrade: die Startzeit, die Dauer und die Dienstgüte einer Reservierung. Anfragen und Ressourcen werden in einer einfachen Sprache beschrieben. Nachdem statische Eigenschaften und Anforderungen beider Seiten überprüft wurden, ermittelt der Reservierungsmechanismus Informationen über den zukünftigen Zustand der Ressourcen. Dieser Schritt ist so allgemein gehalten, daß er sowohl ein effizientes Bearbeiten der Anfragen erlaubt als auch den Ressourcen ermöglicht ihre Präferenzen auszudrücken. Im Anschluss wird die optimale Zuweisung von Anfragen zu Ressourcen ermittelt. Im letzten Schritt muss diese Zuweisung umgesetzt werden, d.h., entweder alle oder keine Ressource wird allokiert. Es werden mehrere sequentielle und parallele Allokationsverfahren vorgestellt sowie deren Auswirkung auf verschiedene Metriken untersucht. Die Einbettung von Co-Reservierungen in das Grid-Ressourcenmanagement wird anhand des Konzeptes der virtuellen Ressource dargestellt.
    Keywords: ddc:004
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
    Format: application/pdf
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  • 3
    Publication Date: 2016-06-30
    Description: Aktuelle Entwicklungen zeigen, dass Peer-to-Peer (P2P) Anwendungen wie Skype oder Bittorrent im Internet immer mehr an Bedeutung gewinnen. In den letzten Jahren hat es einen explosionsartigen Anstieg an Nutzern und Daten in solchen Netzen gegeben. Dabei stellt der eigentliche Dateitransfer zwischen zwei Rechnern kein großes Problem mehr dar und auch der Speicherbedarf für die große Menge an Daten kann durch die Weiterentwicklung der Hardware gut gedeckt werden. Das eigentliche Problem liegt vielmehr darin, den Rechner zu finden, der die gewünschten Daten hat. Client-Server Architekturen, wie zum Beispiel Napster, haben sich als ungünstig herausgestellt. Wenige Server, die eine große Anzahl an Clients bedienen müssen, sind einerseits sehr anfällig gegenüber Angriffen und Ausfällen (Single Point of Failure)und kommen auch nicht mit der ständig wachsenden Anzahl an Nutzern zurecht. Verteilte Hashtabellen (DHT) bieten hier einen guten Lösungsansatz, der mit einer großen Anzahl an Nutzern skaliert und ausfallsicher ist. Andere dezentrale Lösungen, wie zum Beispiel das P2P Netzwerk Gnutella haben zwar das Problem des Single Point of Failure gelöst, jedoch haben sie starke Nachteile bei der Suche nach Keys. Bei einer Suche wird ein Broadcast verwendet (jeder schickt die Anfrage an jeden weiter) und damit ein enormer Netzwerkverkehr erzeugt. In "Why Gnutella Can't Scale. No, Really" wird erklärt, dass eine Suchanfrage bei Standardeinstellungen in der Clientsoftware einen Netzwerkverkehr von 17MB erzeugt. Deswegen wird zusätzlich eine Lösung benötigt, die Keys und Values geordnet verteilt, damit sie gezielt gesucht werden können. Aus diesem Grund beschäftigt sich die folgende Arbeit mit einer völlig dezentralen Architektur, die außerdem eine sinnvolle Platzierung der Keys vornimmt. Die dezentrale Architektur hat den Vorteil, dass die Endgeräte den Hauptteil des Dienstes selbst erbringen und damit jeder zusätzliche Teilnehmer seine eigenen Ressourcen beisteuert. Diese Arbeit präsentiert Chord#, eine dezentrale, skalierbare und selbstorganisierende verteilte Hashtabelle. Chord# wurde ausgewählt, da in dieser Arbeit auch Wert auf Bereichsabfragen gelegt wurde. Diese sind zum Beispiel bei dem Chord Algorithmus nicht möglich, da dieser eine Hashfunktion für die Keys verwendet und somit die Daten zwar gleichmäßig aber unsortiert auf die Teilnehmer verteilt. Es wird in dieser Arbeit gezeigt, dass mit Hilfe von Chord# auch ohne die Hashfunktion gute Ergebnisse erzielt werden. Außerdem können durch den Verzicht auf die Hashfunktion Bereichsabfragen ermöglicht werden. Dafür wird der Chord# Algorithmus in Java implementiert (ca. 1500 Zeilen Code) und in dem Forschungsnetz PlanetLab ausführlich auf Laufzeiten, Instandhaltungskosten und Skalierung getestet.
    Description: Recent developments show that peer-to-peer (p2p) applications, such as Skype or Bittorrent have become increasingly important in the internet. Over the last years there has been a rapid growth of both users and data in such networks. However, the actual file transfer between two peers is not really an issue anymore. The same holds true for data storage, since the new hardware grants users enough space to store their data. The real problem is finding the peers that possess the desired data. Client-server architectures like Napster have proven to be ineffective addressing that problem. One or few servers being responsible for many peers are vulnerable to attacks or failures (single point of failure). Additionally, they are unable to cope with the rapidly growing number of peers. Distributed hashtables (DHT) are a good approach to solve these problems, since they scale nicely with large numbers of peers and provide a high tolerance for errors. Other decentralized solutions like the p2p network Gnutella solved the problem of Single Point of Failure but show considerable disadvantages when searching for keys. The peers in Gnutella use a broadcast (sending the message to all peers they know)resulting in massive traffic. According to "Why Gnutella Can't Scale. No, Really.", each search using standard client settings yields 17MB traffc. This calls for a different solution, distributing keys and values to peers quickly and efficiently so they can be found fast. For that reason this thesis focuses on a fully distributed architecture using organized key placement. One major advantage of distributed architecture is the fact, that the peers do most of the work themselves. This way, new peers joining the network add resources to it. This thesis presents Chord#, a scalable, self-organizing and completely decentralized DHT. It has been chosen due to its capability to allow range queries. The regular Chord algorithm does not support range queries, because of the hashfunction it uses to evenly distribute the keys among the peers. This results in similar or logical coherent keys most likely not being close together in the network. This thesis shows Chord# achieving same results as Chord - regarding performance costs - without the hashfunction. In dropping the hashfunction this algorithm allows the use of range queries. The Chord# algorithm is implemented in Java (about 1500 lines of code) and thoroughly tested in the research network PlanetLab. The results are evaluated regarding performance, maintenance and scalability.
    Keywords: ddc:004
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 4
    Publication Date: 2017-11-02
    Description: One of the biggest impacts on the performance of a Distributed Hash Table (DHT), once established, is its ability to balance load among its nodes. DHTs supporting range queries for example suffer from a potentially huge skew in the distribution of their items since techniques such as consistent hashing can not be applied. Thus explicit load balancing schemes need to be deployed. Several such schemes have been developed and are part of recent research, most of them using only information locally available in order to scale to arbitrary systems. Gossiping techniques however allow the retrieval of fairly good estimates of global information with low overhead. Such information can then be added to existing load balancing algorithms that can use the additional knowledge to improve their performance. Within this thesis several schemes are developed that use global information like the average load and the standard deviation of the load among the nodes to primarily reduce the number of items an algorithm moves to achieve a certain balance. Two novel load balancing algorithms have then been equipped with implementations of those schemes and have been simulated on several scenarios. Most of these variants show better balance results and move far less items than the algorithms they are based on. The best of the developed algorithms achieves a 15-30% better balance and moves only about 50-70% of the number of items its underlying algorithm moves. This variation is also very robust to erroneous estimates and scales linearly with the system size and system load. Further experiments with self-tuning algorithms that set an algorithm’s parameter according to the system’s state show that even more improvements can be gained if additionally applied. Such a variant based on the algorithm described by Karger and Ruhl shows the same balance improvements of 15-30% as the variant above but reduces the number of item movements further to 40-65%.
    Keywords: ddc:004
    Language: English
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 5
    Publication Date: 2020-12-15
    Description: Entwurf und Entwicklung eines eingebetteten Hauptspeicher-Datenbanksystems mit Snapshot-Reads.
    Description: Design and implementation of an embedded main memory database with snapshot reads.
    Keywords: ddc:004
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 6
    Publication Date: 2016-06-30
    Description: Das Ziel dieser Arbeit ist die Schaffung einer Zugriffs-Komponente für das Grid-Datenmanagement-System ZIB-DMS, das dessen transparente Einbindung in den Verzeichnisbaum eines Linux-Systems erlaubt. Dazu wird unter Verwendung des FUSE-Rahmenwerkes ein Userspace-Dateisystem mit Anbindung an das ZIB-DMS konzipiert und implementiert. Im Fokus stehen dabei die Abbildung der erweiterten Verwaltungsmechanismen des Systems auf die limitierte Schnittstelle hierarchischer Dateisysteme und die dazu notwendigen Änderungen am ZIB-DMS.
    Description: The goal of this work is to create an access component for the Grid data management system ZIB-DMS, that allows a transparent integration into the directory tree of a Linux system. For this purpose the FUSE framework is used to design and implement a userspace file system with connections to the ZIB-DMS. The focus is on the mapping of the extended management mechanisms of the system to the limited interface of hierarchical file systems and the therefore necessary changes to ZIB-DMS.
    Keywords: ddc:004
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 7
    Publication Date: 2021-01-22
    Description: We present a framework for transactional data access on data stored in a DHT. It allows to atomically read and write items and to run distributed transactions consisting of a sequence of read and write operations on the items. Items are symmetrically replicated in order to achieve durability of data stored in the SON. To provide availability of items despite the unavailability of some replicas, operations on items are quorum-based. They make progress as long as a majority of replicas can be accessed. Our framework processes transactions optimistically with an atomic commit protocol that is based on Paxos atomic commit. We present algorithms for the whole framework with an event based notation. Additionally we discuss the problem of lookup inconsistencies and its implications on the one-copy serializability property of the transaction processing in our framework.
    Keywords: ddc:004
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 8
    Publication Date: 2020-12-11
    Description: When planning teams for projects with specific goals, employees of a company have to group together so well, that all necessary knowledge for conquering the project’s challenges are met within the member’s skills. A tool that facilitates semantic web technologies can support the team recruiter, who is responsible for chosing the members of the team, in terms of finding the most efficient combinations of the company’s employees based on their expertises.
    Keywords: ddc:004
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 9
    Publication Date: 2021-01-22
    Description: Key/value stores which are built on structured overlay networks often lack support for atomic transactions and strong data consistency among replicas. This is unfortunate, because consistency guarantees and transactions would allow a wide range of additional application domains to benefit from the inherent scalability and fault-tolerance of DHTs. The Scalaris key/value store supports strong data consistency and atomic transactions. It uses an enhanced Paxos Commit protocol with only four communication steps rather than six. This improvement was possible by exploiting information from the replica distribution in the DHT. Scalaris enables implementation of more reliable and scalable infrastructure for collaborative Web services that require strong consistency and atomic changes across multiple items.
    Keywords: ddc:004
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 10
    Publication Date: 2022-07-19
    Description: Basierend auf einem vorhandenen Ansatz zur Einführung von anisotropen Tetraedern im Randbereich eines reinen Tetraedergitters wird ein Gittergenerator für hybride Gitter implementiert. Das hybride Gitter besteht in Randnähe primär aus anisotropen Prismen und im Inneren der Geometrie aus isotropen Tetraedern. Eine erhöhte Auflösung im Randbereich soll zu besseren Ergebnissen von numerischen Strömungssimulationen führen, für welche eine problemangepasste Diskretisierung des zu untersuchenden Gebietes benötigt wird. In dem zuvor genannten Ansatz wird eine Reihe von Übergangselementen vorgeschlagen, die an scharfen Kanten der Oberfläche platziert werden sollen. Im Rahmen dieser Diplomarbeit wird die Idee der Übergangselemente aufgegriffen und bei hybriden Gittern eingesetzt, um auch komplexe Eingabegeometrien vergittern zu können. Der ursprüngliche Gittergenerierungprozess wird überarbeitet und erweitert. Eine neue Menge an Übergangselementen wird eingeführt, es werden gekrümmte Extrusionsvektoren verwendet und es wird die Auswertung der medialen Oberfläche vorgenommen, um Überschneidungen im hybriden Gitter zu vermeiden. Der Gittergenerator wird als Modul in das Visualisierungs- und Analyseprogramm Amira implementiert und die erstellten hybriden Gitter werden auf ihre Elementqualität und die Güte der Strömungssimulationsergebnisse hin überprüft.
    Description: Based on an existing approach for the introduction of anisotropic tetrahedra near the surface boundary of a tetrahedral grid a grid generator for hybrid grids is implemented. The hybrid grid consists near the surface boundary primarily of anisotropic prisms and inside the geometry of isotropic tetrahedra. An increased resolution near the boundary should lead to better results of numerical flow simulations, which needs a problem specific discretization of the analyzed domain. In the aforementioned approach a set of transition elements is suggested, which should be placed at sharp surface corners. As a part of this diploma thesis the concept of using transition elements is applied for creating hybrid grids even for very complex input geometries. The initial grid generation process is revised and enhanced. A new set of transition elements is introduced, curved extrusion vectors are used and the medial surface is evaluated to avoid intersections in the hybrid grid. The grid generator is implemented as a module for the visualization and analysis tool Amira and the element quality of the generated hybrid grids and the quality of flow simulations performed on the grids are tested.
    Keywords: ddc:004
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 11
    Publication Date: 2016-06-30
    Description: We study performance and scaling of the Berlin Quantum Chromodynamics Program (BQCD) on the SGI Altix 4700 at Leibniz Supercomputing Centre (LRZ). We employ different communication methods (MPI, MPI with two OpenMP threads per process, as well as the shmem library) and run the MPI version on the two types of nodes of that machine. For comparison with other machines we made performance measurements on an IBM p690 cluster and a Cray XT4.
    Keywords: ddc:004
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 12
    Publication Date: 2022-07-19
    Description: In dieser Arbeit wird eine Serie von Remeshing-Verfahren um die Berücksichtigung von nicht-mannigfaltigen Dreiecksvernetzungen und Merkmalskantenzügen erweitert. Die betrachteten Verfahren arbeiten im Wesentlichen lokal. Daher können die im Rahmen dieser Arbeit entwickelten Erweiterungen, die nicht-mannigfaltige Kantenzüge und Merkmalskantenzüge betreffen, separat beschrieben werden. Dabei wird ein Ansatz verfolgt, beide Arten von besonderen Kantenzügen aufgrund ihrer Gemeinsamkeiten einheitlich zu behandeln. Dieser besteht zum einen darin, eine Korrespondenz zwischen Kantenzügen auf der Eingabe- und der Ausgabefläche zu erhalten, indem die Remeshing-Operationen auf den Kantenzügen in entsprechend eingeschränkter Weise verwendet werden. Zum anderen wird beschrieben, wie die Abtastdichte der Kantenzüge dynamisch an die Abtastdichte der Umgebung angepasst werden kann, um für weitgehende Isotropie in der Nähe von Merkmalskantenzügen zu sorgen.
    Description: A unified approach for consistent remeshing of arbitrary non-manifold triangle meshes with additional user-defined feature lines is presented. The method is based on local operations only and produces meshes of high regularity and triangle quality while preserving the geometry as well as topology of the feature lines as well as the input mesh.
    Keywords: ddc:004
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 13
    Publication Date: 2022-07-19
    Description: This work introduces a novel streamline seeding technique based on dual streamlines that are orthogonal to the vector field, instead of tangential. The greedy algorithm presented here produces a net of orthogonal streamlines that is iteratively refined resulting in good domain coverage and a high degree of continuity and uniformity. The algorithm is easy to implement and efficient, and it naturally extends to curved surfaces.
    Description: In dieser Arbeit wird eine neue Strategie zur Platzierung von Stromlinien vorgestellt. Hierzu werden zusätzliche duale Stromlinien verwendet, die --im Gegensatz zur üblichen Definition-- orthogonal zum Vektorfeld verlaufen. Der vorgestellte Greedy-Algorithmus berechnet ein Netz aus orthogonalen Stromlinien, welches iterativ verfeinert wird, was zu einer guten Abdeckung der Domäne und einer gleichmäßigen Verteilung der Stromlinien führt. Es handelt sich um einen einfach zu implementierenden und effizienten Algorithmus, der direkt auf gekrümmten Oberflächen anwendbar ist.
    Keywords: ddc:004
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 14
    Publication Date: 2020-12-11
    Description: In dieser Diplomarbeit wird untersucht, wie auf der Basis von Literaturreferenzen ein Zitationsgraph durch ein automatisches Verfahren aufgebaut werden kann. Zur Lösung des Problems werden Probabilistische Relationale Modelle herangezogen. Eine problemspezifische Erweiterung des Modells ermöglicht es, dass bestehende Unsicherheiten im Zitationsgraphen mit Hilfe eines Inferenzverfahrens aufgelöst werden können. Zur Evaluierung des Verfahren werden Experimente auf dem Cora-Datensatz durchgeführt.
    Keywords: ddc:004
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 15
    Publication Date: 2016-06-30
    Description: Die Diplomarbeit präsentiert ein Transaktionsverfahren für strukturierte Overlay-Netzwerke, das an die Erfordernisse verteilter Informationssysteme mit relationalem Datenmodell angepasst ist. Insbesondere wird der Einsatz von Transaktionen für verteilte Wikis betrachtet, die moderne Funktionalitäten, wie Metadaten und zusätzliche Indexe für die Navigation, unterstützen. Konsistenz und Dauerhaftigkeit der gespeicherten Daten erfordert die Behandlung von Knotenausfällen. Die Arbeit schlägt dafür das Zellenmodell vor: Das Overlay wird aus replizierten Zustandsmaschinen gebildet, um Verfügbarkeit zu gewährleisten. Das Transaktionsverfahren baut darauf auf und verwendet Two-Phase-Commit mit Fehlererkennung und Widerherstellung von ausgefallenen Transaktionsmanagern. Anwendungen wird eine Auswahl an pessimistischen und hybrid-optimistischen Nebenläufigkeitskontrollverfahren geboten, die die Minimierung von Latenzeffekten und die schnelle Ausführung von Nur-Lese-Transaktionen ermöglichen. Für die Beispielanwendung Wiki wird der erforderliche Pseudocode angegeben und die verschiedenen Nebenläufigkeitskontrollverfahren hinsichtlich ihrer Nachrichtenkomplexität verglichen.
    Description: The diploma thesis presents a transaction processing scheme for structured overlay networks and uses it to develop a distributed Wiki application based on a relational data model. The Wiki supports rich metadata and additional indexes for navigation purposes. Ensuring consistency and durability requires handling of node failures. Such failures are masked by providing high availability of nodes. This in turn is achieved by constructing the overlay from replicated state machines (cell model). Atomicity is realized using two phase commit with additional support for failure detection and restoration of the transaction manager. The developed transaction processing scheme provides the application with a mixture of pessimistic, hybrid optimistic and multiversioning concurrency control techniques to minimize the impact of replication on latency and optimize for read operations. The pseudocode of the relevant Wiki functions is presented and the different concurrency control techniques are evaluated in terms of message complexity.
    Keywords: ddc:004
    Language: German
    Type: masterthesis , doc-type:masterThesis
    Format: application/pdf
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  • 16
    Publication Date: 2016-06-30
    Description: Die Arbeit präsentiert ein Transaktionsverfahren für strukturierte Overlay-Netzwerke, das an die Erfordernisse verteilter Informationssysteme mit relationalem Datenmodell angepasst ist. Insbesondere wird der Einsatz von Transaktionen für verteilte Wikis betrachtet, die moderne Funktionalitäten, wie Metadaten und zusätzliche Indexe für die Navigation, unterstützen. Konsistenz und Dauerhaftigkeit der gespeicherten Daten erfordert die Behandlung von Knotenausfällen. Die Arbeit schlägt dafür das Zellenmodell vor: Das Overlay wird aus replizierten Zustandsmaschinen gebildet, um Verfügbarkeit zu gewährleisten. Das Transaktionsverfahren baut darauf auf und verwendet Two-Phase-Commit mit Fehlererkennung und Widerherstellung von ausgefallenen Transaktionsmanagern. Anwendungen wird eine Auswahl an pessimistischen und hybrid-optimistischen Nebenläufigkeitskontrollverfahren geboten, die die Minimierung von Latenzeffekten und die schnelle Ausführung von Nur-Lese-Transaktionen ermöglichen. Für die Beispielanwendung Wiki wird der erforderliche Pseudocode angegeben und die verschiedenen Nebenläufigkeitskontrollverfahren hinsichtlich ihrer Nachrichtenkomplexität verglichen.
    Description: The report presents a transaction processing scheme for structured overlay networks and uses it to develop a distributed Wiki application based on a relational data model. The Wiki supports rich metadata and additional indexes for navigation purposes. Ensuring consistency and durability requires handling of node failures. Such failures are masked by providing high availability of nodes. This in turn is achieved by constructing the overlay from replicated state machines (cell model). Atomicity is realized using two phase commit with additional support for failure detection and restoration of the transaction manager. The developed transaction processing scheme provides the application with a mixture of pessimistic, hybrid optimistic and multiversioning concurrency control techniques to minimize the impact of replication on latency and optimize for read operations. The pseudocode of the relevant Wiki functions is presented and the different concurrency control techniques are evaluated in terms of message complexit
    Keywords: ddc:004
    Language: German
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 17
    Publication Date: 2016-06-30
    Description: Berlin als Stadtstaat ist Kommune und Land der Bundesrepublik zugleich und Standort vieler renommier-ter Wissenschafts- und Kultureinrichtungen. In enger Zusammenarbeit der Wissenschaftseinrichtungen mit dem IT-Dienstleistungszentrum Berlin (ITDZ, ehemals Landesbetrieb für Informationstechnik), der für die Behörden Berlins zuständigen Einrichtung, wurde seit 1993 ein landeseigenes Glasfasernetz mit einer derzeitigen Länge von 856 km Glasfaserkabel (je Kabel bis zu 144 Einzelfasern) zur gemeinsamen Nutzung von Wissenschaft und Verwaltung errichtet und weiter ausgebaut. 1994 erfolgte der offizielle Start des Berliner Wissenschaftsnetzes BRAIN (Berlin Research Area Information Network), als durch einen Beschluss des Senats von Berlin die Nutzung des landeseigenen Glasfasernetzes durch die Wissen-schaftseinrichtungen festgeschrieben wurde. Bereits 1995 wurden durch die Wissenschaftseinrichtungen auf diesem Glasfasernetz die ersten sieben Anschlüsse in ATM-Technik (Classical BRAIN-ATM) in Betrieb genommen, 1999 wurden anschließend auch erste Strecken in Ethernet-Technik (Classical BRAIN-GE) betrieben. Diese heterogenen Netze mit unterschiedlichen Netzgeräten wurden dezentral von den Netzadministratoren der beteiligten Einrichtungen nach globalen Absprachen betreut. Die dezentrale Administration erschwerte das Management und die Erweiterungen der Gesamtnetze. Basierend auf den vorliegenden Erfahrungen vereinbarten die Berliner Wissenschaftseinrichtungen, ein technisch neues Verbundnetz in Gigabit-Ethernet-Technik mit einheitlichen Geräten und einem zentralen Netzwerkmana-gement aufzubauen und zu betreiben. Seit November 2003 betreibt BRAIN auf dem landeseignen Glasfasernetz ein auf MPLS-Technik basie-rendes Gigabit-Ethernet-Netz, das „BRAIN-Verbundnetz“, mit den Diensten LAN-to-LAN-Kopplung der Einrichtungen, regionaler IP-Verkehr, Übergang zum Verwaltungsnetz und WiN-Backup. Das BRAIN-Verbundnetz löste die dezentral betreuten Vorläufernetze komplett ab. Von den derzeit 27 BRAIN-Teilnehmern nutzen 24 Einrichtungen an 53 in der Stadt verteilten Standorten die Dienste des BRAIN-Verbundnetzes, 18 Standorte sind mit 1000 Mbit/s und 35 Standorte mit 100 Mbit/s angeschlossen. Für verteilte Standorte einer Einrichtung besteht zudem die Möglichkeit, diese über dedizierte Fasern oder Bandbreiten miteinander zu vernetzen. Seit dem 2. Quartal 2007 wird im Rahmen eines Pilotprojekts der Nutzen eines zentral gemanagten Fibre Channel-Netzwerks "BRAIN-SAN" ermittelt, um Möglichkeiten einer verteilten Datenhaltung der Berliner Hochschulen und wissenschaftlichen Einrichtungen zu schaf-fen. Zusätzlich zu den vorgenannten Diensten nutzt der DFN-Verein die BRAIN-Struktur für die Verbindun-gen der X-WiN-Kernnetzknoten in Berlin und Potsdam untereinander und für Zugangsleitungen zu den Anwendern. Mit Stand 2007 nutzt das Berliner Wissenschaftsnetz BRAIN vom landeigenen Glasfasernetz 2100 km Einzelfasern und verbindet insgesamt 43 Einrichtungen (BRAIN-Teilnehmer und DFN-Anwender) aus Wissenschaft, Bildung und Kultur mit 129 Standorten. Der Betrieb von BRAIN wird im wesentlichen durch seine Nutzer finanziert. Das Land Berlin trägt aller-dings pauschal die überwiegenden Kosten für die Wartung des Glasfasernetzes, soweit es vom ITDZ be-reit gestellt wird. Zentrales Planungs- und Steuerungsorgan für BRAIN ist die von der Senatsverwaltung für Bildung, Wis-senschaft und Forschung eingerichtete BRAIN-Planungsgruppe. Sie besteht aus Mitarbeitern der Rechen-zentren der drei Berliner Universitäten und des ZIB. Nach außen wird BRAIN in rechtlicher und wirtschaftlicher Hinsicht treuhänderisch vom ZIB vertreten, die BRAIN-Geschäftsstelle befindet sich ebenfalls im ZIB.
    Description: Berlin as a city state is both local authority and federal state of the Federal Republic, as well as a location of many renowned institutions of research and culture. In close cooperation of the institutions of research with the IT service centre Berlin (ITDZ, the former Landesbetrieb für Informationstechnik) - which is the appropriate facility for the authorities of Berlin - a glass fibre network of a total extension of 856 kilome-tres of fibre optics (144 fibres each cable optic) for the common use of research and administration has been established and advanced since 1993. In 1994, when a resolution of the Senate of Berlin laid down the use of the appropriate fibre networks by the research facilities, this was the official beginning of the Berlin Research Area Information Network (BRAIN). The first seven interfaces in this fibre network in ATM technology (Classical BRAIN-ATM) were already established by the research facilities in 1995. In 1999, first systems run in Ethernet technology (Classical BRAIN-GE). These heterogeneous networks with different interfaces have been supported locally by the network administrators of the research facili-ties following global agreements. Management and advancement of the overall networks were encum-bered by these local administrations. Based on the existing experience, Berlin's research facilities agreed on the building and advancement of a technically new integrated network in gigabit Ethernet technology with standardised facilities and a centrally managed network. Since November 2003 the Berlin Research Area Information Network established a Gigabit Ethernet - called “BRAIN Integrated Network” - based on MPLS technology, including LAN to LAN linking of the facilities, local IP traffic, interface to the administration's network and WIN back-up. This BRAIN Inte-grated Network has completely replaced the locally administered predecessor networks. 24 of 27 BRAIN participants use the services of the BRAIN Integrated Network on 53 locations spread all over the city. 18 locations are connected with 1000 Mbit/s and 35 locations with 100 Mbit/s. Moreover, spread locations of a single facility have the possibililty to communicate by dedicated fibres or bandwidths. From the 2nd quarter 2007 within the scope of a pilot scheme, the advantage of a centrally administered fibre channel network "BRAIN-SAN" will be determined in order to accomplish possibilities of a spread data manage-ment of Berlin's universities and research facilities. In addition to the aforementioned services the DFN association makes use of BRAIN's structure for the connection of the X-WiN-core network nodes in Berlin and Potsdam und for access pathways to the us-ers. As from 2007, Berlin's research network BRAIN uses 2100 kilometres of single fibres from the country's fibre glass network and connects a total of 43 facilities (BRAIN participants and DFN users) from re-search, education and culture with 129 locations. The operations of BRAIN are funded basically by its users. However, the country of Berlin bears most of the costs for the maintenance of the glass fibre network, as far as it is provided by ITDZ. Central planning and steering body for BRAIN is the BRAIN planning group, which has been arranged by the administration of the Senatsverwaltung für Bildung, Wissenschaft und Forschung. It consists of staff from the computing centres of Berlin's three universities and of ZIB. BRAIN is represented legally and economically on a trust basis by the ZIB, where the BRAIN office is located also.
    Keywords: ddc:004
    Language: German
    Type: reportzib , doc-type:preprint
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  • 18
    Publication Date: 2022-07-19
    Description: For medical diagnosis, visualization, and model-based therapy planning three-dimensional geometric reconstructions of individual anatomical structures are often indispensable. Computer-assisted, model-based planning procedures typically cover specific modifications of “virtual anatomy” as well as numeric simulations of associated phenomena, like e.g. mechanical loads, fluid dynamics, or diffusion processes, in order to evaluate a potential therapeutic outcome. Since internal anatomical structures cannot be measured optically or mechanically in vivo, three-dimensional reconstruction of tomographic image data remains the method of choice. In this work the process chain of individual anatomy reconstruction is described which consists of segmentation of medical image data, geometrical reconstruction of all relevant tissue interfaces, up to the generation of geometric approximations (boundary surfaces and volumetric meshes) of three-dimensional anatomy being suited for finite element analysis. All results presented herein are generated with amira ® – a highly interactive software system for 3D data analysis, visualization and geometry reconstruction.
    Keywords: ddc:004
    Language: English
    Type: reportzib , doc-type:preprint
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  • 19
    Publication Date: 2022-07-19
    Description: This work introduces novel internal and external memory algorithms for computing voxel skeletons of massive voxel objects with complex network-like architecture and for converting these voxel skeletons to piecewise linear geometry, that is triangle meshes and piecewise straight lines. The presented techniques help to tackle the challenge of visualizing and analyzing 3d images of increasing size and complexity, which are becoming more and more important in, for example, biological and medical research. Section 2.3.1 contributes to the theoretical foundations of thinning algorithms with a discussion of homotopic thinning in the grid cell model. The grid cell model explicitly represents a cell complex built of faces, edges, and vertices shared between voxels. A characterization of pairs of cells to be deleted is much simpler than characterizations of simple voxels were before. The grid cell model resolves topologically unclear voxel configurations at junctions and locked voxel configurations causing, for example, interior voxels in sets of non-simple voxels. A general conclusion is that the grid cell model is superior to indecomposable voxels for algorithms that need detailed control of topology. Section 2.3.2 introduces a noise-insensitive measure based on the geodesic distance along the boundary to compute two-dimensional skeletons. The measure is able to retain thin object structures if they are geometrically important while ignoring noise on the object's boundary. This combination of properties is not known of other measures. The measure is also used to guide erosion in a thinning process from the boundary towards lines centered within plate-like structures. Geodesic distance based quantities seem to be well suited to robustly identify one- and two-dimensional skeletons. Chapter 6 applies the method to visualization of bone micro-architecture. Chapter 3 describes a novel geometry generation scheme for representing voxel skeletons, which retracts voxel skeletons to piecewise linear geometry per dual cube. The generated triangle meshes and graphs provide a link to geometry processing and efficient rendering of voxel skeletons. The scheme creates non-closed surfaces with boundaries, which contain fewer triangles than a representation of voxel skeletons using closed surfaces like small cubes or iso-surfaces. A conclusion is that thinking specifically about voxel skeleton configurations instead of generic voxel configurations helps to deal with the topological implications. The geometry generation is one foundation of the applications presented in Chapter 6. Chapter 5 presents a novel external memory algorithm for distance ordered homotopic thinning. The presented method extends known algorithms for computing chamfer distance transformations and thinning to execute I/O-efficiently when input is larger than the available main memory. The applied block-wise decomposition schemes are quite simple. Yet it was necessary to carefully analyze effects of block boundaries to devise globally correct external memory variants of known algorithms. In general, doing so is superior to naive block-wise processing ignoring boundary effects. Chapter 6 applies the algorithms in a novel method based on confocal microscopy for quantitative study of micro-vascular networks in the field of microcirculation.
    Description: Die vorliegende Arbeit führt I/O-effiziente Algorithmen und Standard-Algorithmen zur Berechnung von Voxel-Skeletten aus großen Voxel-Objekten mit komplexer, netzwerkartiger Struktur und zur Umwandlung solcher Voxel-Skelette in stückweise-lineare Geometrie ein. Die vorgestellten Techniken werden zur Visualisierung und Analyse komplexer drei-dimensionaler Bilddaten, beispielsweise aus Biologie und Medizin, eingesetzt. Abschnitt 2.3.1 leistet mit der Diskussion von topologischem Thinning im Grid-Cell-Modell einen Beitrag zu den theoretischen Grundlagen von Thinning-Algorithmen. Im Grid-Cell-Modell wird ein Voxel-Objekt als Zellkomplex dargestellt, der aus den Ecken, Kanten, Flächen und den eingeschlossenen Volumina der Voxel gebildet wird. Topologisch unklare Situationen an Verzweigungen und blockierte Voxel-Kombinationen werden aufgelöst. Die Charakterisierung von Zellpaaren, die im Thinning-Prozess entfernt werden dürfen, ist einfacher als bekannte Charakterisierungen von so genannten "Simple Voxels". Eine wesentliche Schlussfolgerung ist, dass das Grid-Cell-Modell atomaren Voxeln überlegen ist, wenn Algorithmen detaillierte Kontrolle über Topologie benötigen. Abschnitt 2.3.2 präsentiert ein rauschunempfindliches Maß, das den geodätischen Abstand entlang der Oberfläche verwendet, um zweidimensionale Skelette zu berechnen, welche dünne, aber geometrisch bedeutsame, Strukturen des Objekts rauschunempfindlich abbilden. Das Maß wird im weiteren mit Thinning kombiniert, um die Erosion von Voxeln auf Linien zuzusteuern, die zentriert in plattenförmigen Strukturen liegen. Maße, die auf dem geodätischen Abstand aufbauen, scheinen sehr geeignet zu sein, um ein- und zwei-dimensionale Skelette bei vorhandenem Rauschen zu identifizieren. Eine theoretische Begründung für diese Beobachtung steht noch aus. In Abschnitt 6 werden die diskutierten Methoden zur Visualisierung von Knochenfeinstruktur eingesetzt. Abschnitt 3 beschreibt eine Methode, um Voxel-Skelette durch kontrollierte Retraktion in eine stückweise-lineare geometrische Darstellung umzuwandeln, die als Eingabe für Geometrieverarbeitung und effizientes Rendering von Voxel-Skeletten dient. Es zeigt sich, dass eine detaillierte Betrachtung der topologischen Eigenschaften eines Voxel-Skeletts einer Betrachtung von allgemeinen Voxel-Konfigurationen für die Umwandlung zu einer geometrischen Darstellung überlegen ist. Die diskutierte Methode bildet die Grundlage für die Anwendungen, die in Abschnitt 6 diskutiert werden. Abschnitt 5 führt einen I/O-effizienten Algorithmus für Thinning ein. Die vorgestellte Methode erweitert bekannte Algorithmen zur Berechung von Chamfer-Distanztransformationen und Thinning so, dass diese effizient ausführbar sind, wenn die Eingabedaten den verfügbaren Hauptspeicher übersteigen. Der Einfluss der Blockgrenzen auf die Algorithmen wurde analysiert, um global korrekte Ergebnisse sicherzustellen. Eine detaillierte Analyse ist einer naiven Zerlegung, die die Einflüsse von Blockgrenzen vernachlässigt, überlegen. In Abschnitt 6 wird, aufbauend auf den I/O-effizienten Algorithmen, ein Verfahren zur quantitativen Analyse von Mikrogefäßnetzwerken diskutiert.
    Keywords: ddc:004
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 20
    Publication Date: 2022-07-19
    Description: One crucial step in virtual drug design is the identification of new lead structures with respect to a pharmacological target molecule. The search for new lead structures is often done with the help of a pharmacophore, which carries the essential structural as well as physico-chemical properties that a molecule needs to have in order to bind to the target molecule. In the absence of the target molecule, such a pharmacophore can be established by comparison of a set of active compounds. In order to identify their common features,a multiple alignment of all or most of the active compounds is necessary. Moreover, since the “outer shape” of the molecules plays a major role in the interaction between drug and target, an alignment algorithm aiming at the identification of common binding properties needs to consider the molecule’s “outer shape”, which can be approximated by the solvent excluded surface. In this thesis, we present a new approach to molecular surface alignment based on a discrete representation of shape as well as physico-chemical properties by points distributed on the solvent excluded surface. We propose a new method to distribute points regularly on a surface w.r.t. a smoothly varying point density given on that surface. Since the point distribution algorithm is not restricted to molecular surfaces, it might also be of interest for other applications. For the computation of pairwise surface alignments, we extend an existing point matching scheme to surface points, and we develop an efficient data structure speeding up the computation by a factor of three. Moreover, we present an approach to compute multiple alignments from pairwise alignments, which is able to handle a large number of surface points. All algorithms are evaluated on two sets of molecules: eight thermolysin inhibitors and seven HIV-1 protease inhibitors. Finally, we compare the results obtained from surface alignment with the results obtained by applying an atom alignment approach.
    Description: Die Identifizierung neuer Leitstrukturen (lead structures) zur Entwicklung optimierter Wirkstoffe ist ein äußerst wichtiger Schritt in der virtuellen Wirkstoffentwicklung (virtual drug design). Die Suche nach neuen Leitstrukturen wird oft mit Hilfe eines Pharmakophor-Modells durchgeführt, welches die wichtigsten strukturellen wie auch physiko-chemischen Eigenschaften eines bindenden Moleküls in sich vereint. Ist das Zielmolekül (target) nicht bekannt, kann das Pharmakophor-Modell mit Hilfe des Vergleiches aktiver Moleküle erstellt werden. Hier ist insbesondere die gleichzeitige Überlagerung (multiple alignment) aller oder nahezu aller Moleküle notwendig. Da bei der Interaktion zweier Moleküle die "äußere Form" der Moleküle eine besondere Rolle spielt, sollte diese von jedem Überlagerungsalgorithmus, der sich mit der Identifizierung von Bindungseigenschaften befasst, berücksichtigt werden. Dabei kann die "äußere Form" durch eine bestimmte Art von molekularer Oberfläche approximiert werden, die man als solvent excluded surface bezeichnet. In dieser Arbeit stellen wir einen neuen Ansatz zur Überlagerung molekularer Oberflächen dar, der auf einer diskreten Repräsentation sowohl der Form als auch der molekularen Eigenschaften mittels Punkten beruht. Um die Punkte auf der molekularen Oberfläche möglichst regulär entsprechend einer gegebenen Punktdichte zu verteilen, entwickeln wir eine neue Methode. Diese Methode ist nicht auf Moleküloberflächen beschränkt und könnte daher auch für andere Anwendungen von Interesse sein. Basierend auf einem bekannten Point-Matching Verfahren entwickeln wir einen Point-Matching Algorithmus für Oberflächenpunkte. Dazu erarbeiten wir u.a. eine effiziente Datenstruktur, die den Algorithmus um einen Faktor von drei beschleunigt. Darüberhinaus stellen wir einen Ansatz vor, der Mehrfachüberlagerungen (multiple alignments) aus paarweisen Überlagerungen berechnet. Die Herausforderung besteht hierbei vor allem in der großen Anzahl von Punkten, die berücksichtigt werden muss. Die vorgestellten Algorithmen werden an zwei Gruppen von Molekülen evaluiert, wobei die erste Gruppe aus acht Thermolysin Inhibitoren besteht, die zweite aus sieben HIV-1 Protease Inhibitoren. Darüberhinaus vergleichen wir die Ergebnisse der Oberflächenüberlagerung mit denen einer Atommittelpunktüberlagerung.
    Keywords: ddc:004
    Language: English
    Type: doctoralthesis , doc-type:doctoralThesis
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  • 21
    Unknown
    Hershey, PA : Idea Group Pub
    Keywords: Electronic books ; Internet marketing
    Pages: 1 v. (various pagings)
    ISBN: 1-591-40826-1
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  • 22
    Keywords: Electronic books ; Electronic commerce, Management ; Information technology, Management ; Technological innovations, Management
    Pages: 1 v. (various pagings)
    ISBN: 1-591-40631-5
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  • 23
    Unknown
    Cheltenham, UK ; Northampton, MA : Edward Elgar
    Keywords: Electronic books ; Environmental policy, Australia ; Industries, Case studies, Environmental aspects, Australia
    Pages: ix, 216 p.
    ISBN: 1-8454-2572-3
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  • 24
    Unknown
    Cheltenham, U.K ; Northampton, Mass : Edward Elgar
    New horizons in international business  
    Keywords: Corporate governance ; Corporations, Growth ; Electronic books ; International business enterprises, Management ; International economic relations ; Investments, Foreign, Government policy
    Pages: 1 v. (various pagings)
    ISBN: 1-8454-2557-X
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  • 25
    Unknown
    London ; Sterling, Va : Millward Brown/Kogan Page
    Keywords: Advertising, Psychological aspects ; Advertising, Research ; Electronic books ; Human information processing, Research
    Pages: xxiv, 232 p.
    ISBN: 1-423-71114-9
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  • 26
    Unknown
    London ; Sterling, VA : Kogan Page
    Keywords: Business enterprises, Environmental aspects ; Business ethics ; Electronic books ; Factory and trade waste, Environmental aspects ; Industrial management ; Pollution prevention ; Small business, Environmental aspects ; Social responsibility of business
    Pages: xv, 485 p.
    ISBN: 1-423-70883-0
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  • 27
    Unknown
    Cambridge, U.K ; New York, N.Y : Cambridge University Press
    Keywords: Cellular telephone services industry ; Electronic books ; Mobile communication systems, Economic aspects ; Wireless communication systems, Economic aspects
    Pages: 1 v. (various pagings)
    ISBN: 0-511-11564-4
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  • 28
    Unknown
    Cambridge ; New York : Cambridge University Press
    Keywords: Shakespeare, William, Tragedies ; Electronic books ; Identity (Psychology) in literature ; Tragedy ; Violence in literature
    Pages: ix, 228 p.
    ISBN: 0-511-11352-8
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  • 29
    Keywords: Electronic books ; Finance ; Finance, History
    Pages: viii, 195 p.
    ISBN: 1-8454-2573-1
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  • 30
    Unknown
    New York : Cambridge University Press
    Keywords: Capital market ; Electronic books ; Futures market ; Stock exchanges
    Pages: 1 v. (various pagings)
    ISBN: 0-511-11580-6
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  • 31
    Unknown
    Abingdon : Helicon Pub
    Keywords: Art, Dictionaries ; Electronic books ; Signs and symbols, Dictionaries
    ISBN: 1-423-71132-7
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  • 32
    Keywords: Business enterprises, Computer networks ; Electronic books
    Notes: Who do you know? -- The seven keys to a powerful network -- Face-to-face vs. virtual communications -- Introduction to social software -- Email lists -- Relating in real-time -- Virtual communities -- Web logs (blogs) -- Social visibility software -- Virtual becoming reality -- The future of social software -- Netiquette -- Manage the email deluge -- The virtual you -- Privacy, safety, and other concerns -- Increase your character -- Increase your competence -- Build the relevance level of your network -- Build strong ties -- Increase the level and quality of information -- Grow the number of people in your network -- Increase the diversity of your network -- Ten simple steps to radically improve your network online -- Finding a job -- Marketing -- Sales -- Business development -- Volunteering
    Pages: 1 v. (various pagings)
    ISBN: 0-8144-2893-2
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  • 33
    Unknown
    Cambridge ; New York : Cambridge University Press
    Keywords: Shakespeare, William, Language ; Shakespeare, William, Romeo and Juliet ; Shakespeare, William, Stage history, 1950- ; Shakespeare, William, Stage history, England, London ; Electronic books ; English language, Pronunciation, Early modern, 1500-1700 ; Globe Theatre (London, England : 1996- )
    Pages: xviii, 188 p.
    ISBN: 0-511-11364-1
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  • 34
    Unknown
    Cambridge, U.K ; New York : Cambridge University Press
    Keywords: Electronic books ; Religion, Study and teaching (Higher) ; Theology, Study and teaching (Higher)
    Pages: xvii, 230 p.
    ISBN: 0-511-11355-2
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  • 35
    Unknown
    Northhampton, Mass : Edward Elgar Pub
    New horizons in international business  
    Keywords: Japan, Economic conditions, 1945- ; Japan, Economic policy, 1945- ; Electronic books ; Industries, Japan
    Pages: 1 v. (various pagings)
    ISBN: 1-8454-2567-7
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  • 36
    Keywords: Electronic books ; Motion pictures, Dictionaries
    ISBN: 1-423-71126-2
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  • 37
    Unknown
    Ottawa : International Development Research Centre
    Keywords: Electronic books ; Electronic commerce, Case studies, Asia
    Notes: Action research on e-commerce for small artisans and development organizations : Pan-Asia E-commerce / Aniceto C. Orbeta, Jr -- Direct marketing of artisanal products through the Internet / Rajveer Singh -- E-marketers : an innovative approach to e-commerce / Loyola Joseph and Santosh Narayanan -- Impact of policy on development of e-commerce in Vietnam / Tran Ngoc Ca
    Pages: xi, 99 p.
    ISBN: 1-552-50179-5
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  • 38
    Unknown
    Cheltenham, U.K ; Northampton, Mass : Edward Elgar
    Keywords: European Union countries, Appropriations and expenditures ; Electronic books ; Finance, Public, Auditing, European Union countries ; Fiscal policy, European Union countries
    Pages: xvi, 256 p.
    ISBN: 1-8454-2560-X
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  • 39
    Unknown
    Cambridge, UK ; New York : Cambridge University Press
    Keywords: Autonomy (Psychology) ; Electronic books ; Ethics, Modern
    Notes: Planning agency, autonomous agency / Michael E. Bratman -- Autonomy without free will / Bernard Berofsky -- Autonomy and the paradox of self-creation : infinite regresses, finite selves, and the limits of authenticity / Robert Noggle -- Agnostic autonomism revisited / Alfred R. Mele -- Feminist intuitions and the normative substance of autonomy / Paul Benson -- Autonomy and personal integration / Laura Waddell Ekstrom -- Responsibility, applied ethics, and complex autonomy theories / Nomy Arpaly -- Autonomy and free agency / Marina A.L. Oshana -- The relationship between autonomous and morally responsible agency / Michael McKenna -- Alternative possibilities, personal autonomy, and moral responsibility / Ishtiyaque Haji -- Freedom within reason / Susan Wolf -- Procedural autonomy and liberal legitimacy / John Christman -- The concept of autonomy in bioethics : an unwarranted fall from grace / Thomas May -- Who deserves autonomy, and whose autonomy deserves respect? / Tom L. Beauchamp -- Autonomy, diminished life, and the threshold for use / R.G. Frey
    Pages: ix, 350 p.
    ISBN: 0-511-08224-X
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  • 40
    Unknown
    Palo Alto, CA : Stanford University Press
    Latin American development forum series  
    Keywords: Latin America, Economic conditions ; Economic stabilization, Latin America ; Electronic books ; Macroeconomics ; Structural adjustment (Economic policy), Latin America
    ISBN: 0-8213-5820-0
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  • 41
    Unknown
    Cheltenham, U.K ; Northampton, Mass : Edward Elgar
    Keywords: Economic assistance, Developing countries ; Economic development ; Electronic books ; Public administration, Developing countries
    Pages: x, 190 p.
    ISBN: 1-8454-2552-9
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  • 42
    Keywords: Wolfensohn, James D. ; Economic development, Finance ; Electronic books ; World Bank
    Pages: viii, 156 p.
    ISBN: 0-8213-6174-0
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  • 43
    Keywords: Electronic books ; World Bank
    Pages: xix, 546 p.
    ISBN: 0-8213-6157-0
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  • 44
    Unknown
    Kalamazoo, Mich : W.E. Upjohn Institute for Employment Research
    Keywords: Electronic books ; Insurance, Unemployment ; Insurance, Unemployment, Cross-cultural studies
    Notes: Economic performance and unemployment -- Unemployment protection -- Unemployment compensation in the OECD-20 countries -- Unemployment compensation in the CEE-FSU countries -- Unemployment compensation in East and South Asia -- Unemployment compensation in Latin America and Caribbean countries -- Three problem areas for unemployment compensation programs -- Concluding remarks
    Pages: 1 v. (various pagings)
    ISBN: 1-417-59635-X
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  • 45
    Unknown
    London ; Philadelphia : Jessica Kingsley Publishers
    Keywords: Child welfare, Research, Great Britain ; Children of minorities, Services for, Great Britain ; Electronic books ; Family social work, Great Britain ; Social work with minorities, Great Britain
    Pages: 255 p.
    ISBN: 1-423-71058-4
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  • 46
    Unknown
    Cheltenham, U.K ; Northampton, Mass : Edward Elgar Pub
    Keywords: Electronic books ; Employee motivation, Europe ; Hours of labor, Flexible, Europe ; Incentives in industry, Europe ; Insurance, Unemployment, Europe ; Labor market, Europe ; Labor supply, Europe
    Pages: 1 v. (various pagings)
    ISBN: 1-8454-2562-6
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  • 47
    Unknown
    Cheltenham, U.K ; Northampton, Mass : Edward Elgar
    Keywords: Electronic books ; Euro area, Congresses ; Euro, Congresses ; International finance, Congresses ; Monetary policy, Congresses
    Pages: viii, 163 p.
    ISBN: 1-8454-2566-9
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  • 48
    Keywords: Business planning ; Conglomerate corporations, Management ; Conglomerate corporations, Planning ; Corporate culture ; Corporations, Growth ; Electronic books
    Notes: The challenge of new businesses -- Beating the odds -- The difficulties of building new legs -- When low growth is better than gambling -- The new business traffic lights -- Diversification -- Searching for new businesses -- Is there a role for corporate venturing? -- Positioning and supporting a new business -- An age of realism
    Pages: xv, 321 p.
    ISBN: 1-417-59769-0
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  • 49
    Unknown
    New York, NY : Springer Science+Business Media
    Monographs in computer science  
    Keywords: Electronic books ; Object-oriented programming (Computer science) ; Reverse engineering
    Pages: xiv, 208 p.
    ISBN: 0-387-23803-4
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  • 50
    Unknown
    Washington, D.C : World Bank
    Keywords: Bankruptcy, Congresses ; Consolidation and merger of corporations, Congresses ; Corporate reorganizations, Congresses ; Electronic books ; Financial crises, Congresses ; International finance, Congresses
    Pages: xlix, 382 p.
    ISBN: 0-8213-6225-9
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  • 51
    Unknown
    North Hampton, Mass : Edward Elgar
    Keywords: Capitalism, Moral and ethical aspects ; Democracy, Moral and ethical aspects ; Economics, Moral and ethical aspects ; Electronic books ; Social justice ; Social responsibility of business ; Social security, Moral and ethical aspects ; Welfare state, Moral and ethical aspects
    Pages: 1 v. (various pagings)
    ISBN: 1-8454-2570-7
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  • 52
    Unknown
    Northampton, Mass : Edward Elgar Pub
    Keywords: Electronic books ; Environmental economics ; Environmental policy ; Institutional economics
    Pages: 1 v. (various pagings)
    ISBN: 1-8454-2574-X
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  • 53
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 201-209 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic spectra of PdCl42- and PtCl42- are studied by quantum-chemical methods with the ultimate object being to understand the differences in reactivity for Pt(II) and Pd(II) complexes. Nonrelativistic ab initio UHF, DV - Xα, and MSXα methods give very similar assignments of the spectra for PdCl42-. The d-d spectrum for PtCl42-, which is very different from the d-d spectrum of PdCl42-, agrees qualitatively with the spectra obtained using the relativistic extended-Hückel (REX) and Dirac-Slater (DS) methods. Although the latter two methods disagree somewhat in the interpretation of the high intensity bands in PtCl42-, it appears reasonable to interpret at least one of the lines as a 5d → 6p transition.
    Additional Material: 5 Ill.
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  • 54
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Relativistically parameterized extended-Hückel (REX) calculations concerning species and exchange reactions in the system I or I* + I2 are reported, where I = 2P3/2 and I* = 2P1/2. From their experimental data for related halogen systems X + YZ XY + Z, E. B. Gordon, A. I. Nadkhin, S. A. Sotnichenko, and I. A. Boriev [(Chem. Phys. Lett. 86, 209 (1982)] have proposed a conservation rule for the spin-orbit state (X* → Z*, X → Z). The results of REX calculations, double-group symmetry analysis, and schematic state correlation diagrams reported here are consistent with the proposed conservation rule. Two of the transition states are linear and the third nearly so, but no Γ1/2-Γ3/2 crossings leading to spin-orbit conversion are found.
    Additional Material: 4 Ill.
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  • 55
    Electronic Resource
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    International Journal of Quantum Chemistry 25 (1984), S. 47-55 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of the relativistic investigation of the energy spectra and the electronic transitions in the case of complex configurations, based on the theory of the irreducible tensorial operators and the genealogical coefficients, is described. The use of the quasispin and isospin technique in the relativistic approximation is discussed. Expressions are presented for electric multipole transition probabilities for general values of the gauge condition of electromagnetic field potential.
    Additional Material: 2 Tab.
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  • 56
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    International Journal of Quantum Chemistry 25 (1984), S. 23-46 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recent developments in relativistic atomic structure have been more in terms of program improvement than in fundamental theory. Some comments on both aspects of this work are illustrated by a description of two different recent applications. In the first, we study the contribution of the interaction of relativity and correlation to the 2 3S-2 3P0,1,2 intervals in heliumlike ions, whose theoretical estimation is important for testing QED. The study of satellite structure in the Kβ x-ray emission spectrum of Ar illustrates a quite different use of the program packages developed at Oxford for investigating configuration interaction. The use of shake theory to predict the initial states, populated along with the primary vacancy giving rise to the diagram line, gives a satellite line intensity distribution which agrees very well with recent experimental spectra.
    Additional Material: 4 Ill.
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  • 57
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The isospin basis is put into operation for investigation of atomic configurations, having two shells of equivalent electrons, characterized by the same orbital (LS coupling) or total (jj coupling) angular momenta of each electron. Tensorial properties of both the operators and the wave functions are studied in this basis. The two-particle operator is expressed in terms of the tensors irreducible in the isospin space. The problem of the additional classification of the levels is considered. The accuracy of the quantum numbers of the isospin basis in jj coupling scheme is discussed.
    Additional Material: 2 Tab.
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  • 58
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    International Journal of Quantum Chemistry 25 (1984), S. 79-96 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The S-matrix formalism is used to treat the phenomenon of resonance energy transfer (sensitized fluorescence). It is shown that for dipole-allowed transitions and short sensitizer-acceptor separations, the relativistic treatment yields the same result as the nonrelativistic Perrin-Förster theory. For large sensitizer-acceptor separations, long-range coupling terms appear in the relativistic treatment. Resonance energy transfer through these long-range coupling terms is compared with spontaneous photon emission, and direct-interaction theories of electromagnetism are discussed. In the Appendix it is shown that the relativistic theory predicts resonance transfer of triplet excitation energy through the spin-spin coupling term in the Breit interaction.
    Additional Material: 3 Ill.
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  • 59
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    International Journal of Quantum Chemistry 25 (1984), S. 131-148 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Methods of calculation of potential energy curves or surfaces, including dissociation energies, bond distances, and vibration frequencies, are discussed as well as recently obtained results for several molecules. The ab initio relativistic methods involve the derivation of “shape-consistent” effective potentials from Dirac-Fock atomic calculations. These effective potentials are averaged and differenced with respect to spin with the differences, p3/2 - p1/2, etc., yielding spin-orbit operators. The molecular calculations are then set up in a familiar manner through the SCF stage using spin-averaged effective potentials. The final stage is a configuration-interaction calculation including the spin-orbit terms as well as the electron repulsion terms. Calculations that have been made for several low-lying excited states as well as the ground state for Au2, TlH, Tl2, Sn2, and Pb2 are reviewed. Good agreement is obtained with spectroscopic data and a number of interesting predictions are made.
    Additional Material: 8 Ill.
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  • 60
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    International Journal of Quantum Chemistry 25 (1984), S. 263-263 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 61
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    International Journal of Quantum Chemistry 25 (1984), S. 273-273 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 62
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    International Journal of Quantum Chemistry 25 (1984), S. 309-320 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The group structure of simple graphs can be found by factoring the adjacency matrix into cyclic blocks. The blocks correspond to permutational subgroups of the graph. The overall group structure is a product of the independent subgroups.
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  • 63
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    International Journal of Quantum Chemistry 25 (1984), S. 355-365 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two techniques are presented for reducing the effort required to determine localized orbitals based on the energy or density criteria. The first, population weighted editing of the electronic repulsion integrals, reduces the effort required for each iteration of the localization procedure. The second, damping/extrapolation of the transformation matrix, reduces the number of iterations required to reach convergence. Numerical results are provided for methane and formaldehyde (for the editing method) and for carbon monoxide and boron fluoride (for the damping/extrapolation technique).
    Additional Material: 4 Tab.
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  • 64
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    International Journal of Quantum Chemistry 25 (1984) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 65
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    International Journal of Quantum Chemistry 25 (1984), S. 475-481 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In describing mesomer structures by the original PCILO method several problems may occur because of the use of localized bonds. A so-called VB-PCILO including a superposition of several mesomer boundary structures in the CI perturbation treatment will be proposed.
    Additional Material: 1 Ill.
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  • 66
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    International Journal of Quantum Chemistry 25 (1984), S. 677-686 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The vibration-rotation levels for the diatomic RKR potential curve are solved using both perturbational and variational approaches. To obtain any-order correction of the energy from unperturbed parameters, an iterative scheme is formulated in the hypervirial framework. Variational calculations are carried out upon a rotationless Morse oscillator basis set and using a transformation technique to treat the effective potential energy function. Numerical results for the RbH X 1Σ+ state are obtained. The accuracy of the energy levels is tested by solving the Schrödinger equation by a numerical procedure.
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  • 67
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    International Journal of Quantum Chemistry 25 (1984), S. 723-731 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analysis of the factors that contribute to the stability of the bond between alkali metal atoms is made by using nonorthogonal configuration interaction. Beyond the orbital size, the overlap of the valence orbitals of one atom with the core orbitals of the other accounts for most of the difference between the hydrogen molecule and the alkali metal diatomics. It is shown that the valence bond description does not provide a satisfactory description in any case except for the hydrogen molecule, and valence electron correlation using the p-type valence orbitals is essential.
    Additional Material: 3 Tab.
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  • 68
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    International Journal of Quantum Chemistry 25 (1984) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 69
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The influence of vibronic coupling between two harmonic CBO potentials with equal minima positions on the electronic absorption and emission spectra is investigated in the framework of our model using the variational procedure. The numerical results, being identical with those obtained through the vibronic coupling model of Fulton, Gouterman, and Brickmann, are discussed with regard to the longest-wavelength electronically forbidden transition, its vibrational structure, and the Stokes loss.
    Additional Material: 5 Ill.
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  • 70
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    International Journal of Quantum Chemistry 25 (1984), S. 743-752 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Conformational properties of 3-deazapurine nucleosides (namely, 3-deazaadenosine and 3-deazaguanosine) have been investigated by the PCILO method. Both C(2′)-endo and C(3′)-endo sugar puckers have been considered and the results indicate that the conformational preferences of these nucleoside analogs are quite different from those of their parent nucleosides adenosine and guanosine, respectively. This result has been correlated in terms of the biological inactivity of these nucleoside analogs.
    Additional Material: 4 Ill.
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  • 71
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A recently proposed orbital optimization technique based on the use of the inverse of the level-shifted Fock operator is successfully applied to a large number of pathologically divergent cases. The possibility of eliminating convergence problems by adopting a similar modification in the operation of the orthogonal gradient method is also successfully tested.
    Additional Material: 1 Ill.
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  • 72
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    International Journal of Quantum Chemistry 25 (1984), S. 817-851 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The band structure of porphyrinatonickel(II) (2) has been studied by means of crystal orbital calculations that are based on the tight-binding approximation; the computational framework is a recently developed INDO model for transition metal compounds of the 3d series. The porphyrinato polymer has been studied in an eclipsed arrangement (2a) and in a staggered conformation (2b) where neighboring layers are rotated by 41°. The total energy of the metallomacrocycle has been decomposed into one- and two-center contributions; the latter interaction parameters have been fragmented into physically feasible resonance, exchange, and classical electrostatic (electron-electron, electron-core, core-core) interactions. It is shown that individual two-center potentials between atoms in neighboring layers are prevailingly determined by the electrostatic interaction energy. The NiNi coupling in the chain is highly repulsive; important stabilizing interactions are predicted between the 3d center of one cell and the electronegative N atoms in the neighboring layers. Stabilizing and destabilizing electrostatic interaction potentials largely compensate each other; the net stabilization in the polymer comes from the accumulation of resonance and exchange increments. The unoxidized Ni(II) porphyrinato polymer is an insulator. Several ligand bands (π, σ, and lone-pair) are predicted on top of bands with significant Ni 3d admixtures; the conduction band of the unoxidized strand is of ligand π* character. The dense manifold of ligand states in the vicinity of the Ni 3d states (3dz2, 3dx2-y2, 3dxz/3dyz) prevents the formation of bands in the polymer that are strongly localized at the 3d center. Ni 3dz2 and 3dx2-y2 interact strongly with ligand lone-pair and σ states. Avoided crossings between ∊(k) curves in k space lead to compositions in the various bands that differ significantly at the bottom and the top. The INDO crystal orbital formalism predicts a partial oxidation of ligand bands in derivatives of 2 that contain oxidants (e.g., halides). The theoretical findings derived for 2 are compared with available experimental data on highly conducting porphyrinatonicke(II) polymers (tetrabenzo and octamethyltetrabenzo derivatives of 2).
    Additional Material: 15 Ill.
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  • 73
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    International Journal of Quantum Chemistry 25 (1984) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 74
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    International Journal of Quantum Chemistry 25 (1984), S. 1023-1033 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A variational functional method is improved and generalized in order to obtain approximate bound-state energies of a wide variety of quantum-mechanical systems. Calculations on the discrete spectrum of the hydrogen atom in a magnetic field and the bounded harmonic oscillator show that the procedure is very promising.
    Additional Material: 2 Ill.
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  • 75
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    International Journal of Quantum Chemistry 25 (1984), S. 1055-1060 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The CNDO/BW modification of the CNDO/2 approximation was used within the PCILO framework. It was shown on some significant examples that all the good results of the original PCILO-CNDO/2 method can be reproduced by the modified version PCILO-CNDO/BW at least. Thus, preserving the quality of its results a computer-expense-reduced PCILO method is proposed for calculations on large molecular systems.
    Additional Material: 1 Ill.
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  • 76
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    International Journal of Quantum Chemistry 26 (1984), S. 197-212 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio Hartree-Fock method devoted to the study of polymers is presented, truncation criteria for the exchange and the Coulomb series are discussed, and it is shown that the error in the total energy evaluation can be reduced to below 0.0001 a.u./cell with little computational effort. Results for six polyacetylene isomers are presented and compared with previous ab initio data obtained using the same basis set. In agreement with the experimental findings, the alternating all-trans structure is the most stable.
    Additional Material: 2 Ill.
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  • 77
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    International Journal of Quantum Chemistry 26 (1984), S. 237-250 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new minimum basis set was developed for use in computing excitation energies of large molecules. It is particularly suited to calculating ionization potentials and Rydberg transitions. Pyrrole excitation energies and oscillator strengths calculated with this basis set are compared to larger basis set ab initio and semiempirical results. The 6-eV band in the experimental spectrum is predicted to be the result of three Rydberg absorptions, with no underlying (π, π*) absorption. The calculations also provide an explanation for the observed N—H stretch in the 6-eV region.
    Additional Material: 2 Ill.
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  • 78
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    International Journal of Quantum Chemistry 26 (1984), S. 251-274 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio methods have been used to calculate the ground and excited states of “normal” and “hyper” porphyrins. Perturbation theory and CI methods were used to determine differential ground and excited-state correlation effects for [Pv(P)F2]+ and [PIII(P)]+. A comparison is made to the INDO/S/CI predicted wavefunctions and spectra and to the experimental spectra of closely related molecules. The “hyper” [PIII(P)]+ calculations show some very low energy electronic transitions which provide an explanation for an anomalous “red” band in the spectrum and for the lack of fluorescence. Ab initio calculations also predict that (1) the lowest energy 1A1 state is a two-configuration wavefunction which can be described as a diradical, (2) the two lowest-energy singlet excited states are double excitations from the closed shell SCF configuration, and (3) a 3B2 state is very close in energy to the lowest 1A1 state.
    Additional Material: 9 Ill.
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  • 79
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    International Journal of Quantum Chemistry 26 (1984), S. 339-347 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The operator technique with a minimum of commutator algebra is employed to calculate matrix elements of any number of operators between distorted, displaced harmonic oscillator wavefunctions. The results are valid for multidimensional integrals, and regardless of the extent of the Duschinsky effect. General recursion relations useful in machine calculations are given. The formalism is illustrated for the well-known one-dimensional Franck-Condon integrals.
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  • 80
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    International Journal of Quantum Chemistry 26 (1984), S. 383-403 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The multiple bond description supplied by localized molecular orbitals obtained within the ZDO approximation is analyzed. In particular, conditions for the appearance of σ-π separation and of continuous degeneracy of the localization sum against σ-π mixing are given for two current ZDO energy- and density-localization methods. Likewise, a convenient modification of the latter is presented together with some illustrative examples.
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  • 81
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    International Journal of Quantum Chemistry 26 (1984), S. 125-143 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper shows that the spin-shift formalism developed in B. T. Pickup and A. Mukhopadhyay [Int. J. Quantum Chem. 26, 101 (1984)] supports a one-component diagrammatics which has a systematics akin to that in the spin-orbital many-body theory. The diagrams are neither Goldstone nor Yutsis type, and characterize the chain U(2R) ⊃ U(R)⊗SU(2) on which the spin-shift formalism is based. Accordingly, while the lines in such diagrams are labeled by the orbital indices, the diagram structure adequately reflects the irreducible representation of the group U(R). In this sense the paper presents a unitary group approach to the natural generalization of the usual many-body theory for the spin-adapted cases. A set of very simple rules is derived; their similarity with the corresponding rules in the ordinary many-body theory and practical utility are discussed in connection with (a) matrix elements over many-electron spin states and (b) closed- and open-shell many-body perturbation theory. A possibility of integral-driven many-body perturbation theory for open-shells is indicated. Connections of this formalism with others are also discussed.
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  • 82
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    International Journal of Quantum Chemistry 26 (1984), S. 183-196 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equilibrium geometry of formhydroxamic acid has been calculated within the framework of the INDO-MO formalism. Various structural factors are analyzed and discussed in terms of the calculated force constants and charge distribution. The possibility of internal rotation around the C—N bond of formhydroxamic acid has been examined. The potential energy surface for the amide-imide tautomerism is explored by calculating the geometries and characterizing saddle points on that surface. The cyclic and open dimers of formhydroxamic acid are examined and the hydrogenbond energy and length are calculated.
    Additional Material: 5 Ill.
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  • 83
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    International Journal of Quantum Chemistry 26 (1984), S. 479-488 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: From the density operator, some constants of the motion are defined and established. We suggest calling them conjunctural constants of the motion. It is proved that no more than n - 1 of them can be linearly independent. Using su(m) (m 〈 n ) subalgebra associated with the Hamiltonian-operator, it is shown how conjunctural constants of the motion can be expressed in terms of the coherence vector components.
    Notes: A partir de I'opérateur-densité d'un système quantique à n états, sont définies et calcultes des constantes du mouvement pour lesquelles est proposée I'appellation nouvelle de conjoncturelles. On établit qu'il en existe au maximum n - 1 linéairement indépendantes. A I'aide des sous-algèbres su(m) (m 〈 n ), on montre comment il est possible d'introduire, suivant la forme de I'hamiltonien, des constantes du mouvement conjoncturelles reliées aux composantes du vecteur de cohérence.
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  • 84
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 85
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    International Journal of Quantum Chemistry 26 (1984), S. 593-605 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this survey paper the different possible theoretical ways of treating the SN2 reaction are explained. It is shown that, in the future, experience and theory will very likely complement each other.
    Additional Material: 5 Ill.
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  • 86
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    International Journal of Quantum Chemistry 26 (1984), S. 709-715 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The concept of the chemical bond is very old. Many interpretations have been proposed. Nevertheless, the problem is far from being solved. At the present time, the chemist has the choice between two models: the Lewis model (electron pairs) and the quantum model. In spite of a current opinion, both models are not logically equivalent. The localization of molecular orbitals is only a mathematical operation which does not involve any physic localization of the electrons. The loge theory is not more satisfying owing to the fact that loges with minimal fluctuation do not exist in all molecules. The theory of orbital domains seems to bring a solution. Nevertheless, its interpretation can be obtained only outside the strict framework of quantum mechanics.
    Additional Material: 1 Tab.
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  • 87
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    International Journal of Quantum Chemistry 26 (1984), S. 717-723 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some mathematical implications of the extended nature of model chains are reviewed to call attention to their importance in electronic structure calculations at the restricted Hartree-Fock Roothaan level.
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  • 88
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    International Journal of Quantum Chemistry 26 (1984), S. 753-768 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of an impurity in a quasi-one-dimensional system is addressed. A hydrogen atom in a lithium chain serves as physical model. Two complementary descriptions, the cluster model approach with focus on local interactions, and the self-consistent Green's function approach which takes into account the extended nature of the system will be presented at the Hartree-Fock level. The results of both approaches are discussed in a comparative analysis.
    Additional Material: 3 Ill.
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  • 89
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    International Journal of Quantum Chemistry 26 (1984), S. 793-822 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: After mentioning differences in C—O and Si—O bonding and different structural types of silicates, the conclusion that interactions between external partners and surfaces of silica and zeolites are mostly dominated by van der Waals forces is discussed. Consequently, the theoretical treatment includes (i) selection of appropriate cluster models, (ii) application of nonempirical quantum chemical methods for obtaining interaction potentials, and (iii) statistical thermodynamic evaluation of adsorption characteristics. As examples vibrational frequencies of H2O and NH3 adsorbed on cationic sites, the interaction of conjugated hydrocarbons with Na+ sites, and the interaction of H2O with various sites on silica and zeolite surfaces are considered.
    Additional Material: 6 Ill.
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  • 90
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    International Journal of Quantum Chemistry 26 (1984), S. 831-841 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this review we briefly outline the model developed by Collins and co-workers [T. C. Collins, A. B. Kunz, and R. S. Weidman, Recent Advances in Quantum Theory of Polymers, J. M. Andre et al., Eds., Lecture Notes in Physics (Springer-Verlag, New York, 1979), Vol. 113, p. 240; T. C. Collins, M. Seel, J. J. Ladik, M. Chandrasekhar, and H. R. Chandrasekhar, Phys. Rev. B 27, 140 (1983)] for CdS and CuCl. The model should be applicable to organic semi-conductors. It is the outgrowth of the work of Little [W. A. Little, Phys. Rev. 134, 1416A (1964)], Devreese et al. [J. T. Devreese, A. B. Kunz, and T. C. Collins, Solid State Commun. 11, 673 (1972)] and a large amount of literature concerning He3 p-state [A. J. Leggett, Rev. Mod. Phys. 47, 331 (1975)]. This model is built around calculated band structures and the polarization of the valence band by conduction electrons at moderately high impurity concentrations. We extend the model to include both singlet and triplet paired spin states. The parallel paired states contribute a paramagnetic term to the susceptibility, and we discuss the conditions for this term to dominate over the diamagnetic term.
    Additional Material: 2 Ill.
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  • 91
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    International Journal of Quantum Chemistry 26 (1984), S. 857-872 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is suggested that the extreme efficiency and specificity observed for chemical reactions in biological systems (compared to chemical reactions occurring under common chemical conditions) is mainly due to special features of these reactions. A key position is ascribed to the role of weak intermolecular interactions (also called noncovalent or van der Waals); in addition, the important role of the entropy and of cyclic or cavitylike shapes of numerous reaction sites, together with the influence of strong local electric fields on transport phenomena and reactivity are discussed. The greatest attention is paid to the applicability of computational methods for evaluation of weak intermolecular interactions, ranging from beyond Hartree - Fock methods to empirical potentials.
    Additional Material: 1 Ill.
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  • 92
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    International Journal of Quantum Chemistry 26 (1984), S. 917-931 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The arrangement of membrane-bound pigments, proteins, and lipids in the thylakoids of higher plants is described, and the role of the membrane in preventing the back-reaction is discussed. The photosynthetic bacterium halobacterium halobium is also described. A simplified quantum-mechanical picture of the primary process in photosynthesis is presented, and the mechanism of electron-hole separation in this picture is compared with the corresponding mechanism in a silicon solar cell. An appendix discusses the application of Frenkel exciton theory to the antenna effect.
    Additional Material: 12 Ill.
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  • 93
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    International Journal of Quantum Chemistry 26 (1984), S. 955-964 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A brief review is given of the three main known biochemical mechanisms of human oncogene activation. The underlying possible physical and chemical mechanisms (both short- and long-range) caused by chemical carcinogens are also briefly discussed. The probable role in carcinogenesis of conformational solitons generated after the release of carcinogens previously bound to nucleotide bases is pointed out. For such a soliton the Hamiltonian is written down and the solution of classical equations of motion is outlined.
    Additional Material: 2 Ill.
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  • 94
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    International Journal of Quantum Chemistry 26 (1984), S. 943-953 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Enzymes are catalysts occurring in living cells. The aim of this paper is to describe some basic properties of enzymes and to understand on a physical basis how the intracellular milieu may control the kinetics of enzyme reactions. We shall therefore consider in succession some kinetic properties of enzymes in solution and the way cell surfaces and biological membranes control the dynamics of enzyme reactions. The choice of topics which have been selected in this paper is somewhat arbitrary and certainly reflects the tastes and the personal interests of the authors.
    Additional Material: 8 Ill.
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  • 95
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that in the framework of the π-electron approximation even polyenes can be unambiguously divided into 4L- and 4L +2- classes. The classification scheme is based upon the sign alternation of the bond-order between the first and the last atoms and upon the different information content of the bond-order distribution for 4L- and 4L +2- polyenes, respectively. The classification has been shown to hold for the four lowest-lying electronic states: the ground state 1Ag-, the spectroscopically permitted excited state 1Bu+, the spectroscopically forbidden state 1Ag-, and the lowest triplet state 3Bu+ at all levels of sophistication in the π-electron approximation, ranging from the simple Hückel Hamiltonian to the PPP-multi-CI approach. It is shown that the proposed classification is valid also for heteropolyenes and polyenelike/heteropolyenelike fragments from complex organic molecules. The classification has been shown to be useful for the theoretical interpretation of thermo- and photoelectrocyclic reactions. The sign of the bond order between the first and the last atoms (or the average information content) determines unambiguously the topology of the forming cyclic transition state and, thence, the course and the mechanism of these reactions. The results obtained indirectly support the hypothesis that the lowest excited states in butadiene and hexatriene are of the type 1Bu+.
    Additional Material: 4 Ill.
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  • 96
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    International Journal of Quantum Chemistry 26 (1984), S. vii 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 97
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    International Journal of Quantum Chemistry 26 (1984), S. 1039-1049 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hartree-Fock equations are viewed as nonlinear algebraic equations that can be solved iteratively. Provided we assume the existence of a solution, valuable properties of convergence may be assessed. The close connection between convergence of the SCF procedure and stability properties of the solution is shown from a nonapproximate standpoint. The convergence features of level-shifting convergence-forcing techniques are analyzed. The connection between this nonlinear algebraic approach and the related gap equation is displayed and the example of the restricted Hartree-Fock hydrogen molecule is discussed.
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  • 98
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    International Journal of Quantum Chemistry 26 (1984), S. 1017-1027 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This article presents the first results of the application of quantum mechanics with complex coordinates to the calculation of partial widths for the radiationless decay of an inner-hole excited autoionizing state, the Ne+1s2s22p6 2S. This is succeeded by the reduction of the multi-electron, multichannel problem in the complex energy plane to five, symmetry adapted, two-electron problems, in accordance with a published theory of many-electron resonances. These two-electron problems are solved independently by using rotated analytic Hartree-Fock orbitals (expressed in terms of Slater orbitals) for the localized components, and Slater plus Gamow orbitals for the rotated, asymptotic square-integrable functions carrying the width information. A recently proposed variational principle is employed for the optimization of nonlinear parameters. Within this independent asymptotic pair approximation (IAPA), our results for the partial widths to the five Ne2+ channels are (in 10-2 a.u.): 1s-2p2 1D: 0.560, 1S: 0.048; 1s-2s2p, 3P0: 0.029, 1P0: 0.154; 1s-2s2, 1S: 0.044. The total width is 0.835. These numbers agree reasonably well with those obtained by Kelly [Phys. Rev. A 11, 556 (1975)] from a many-body perturbation theory (MBPT) calculation, and by Howat et al. [J. Phys. B 11, 1575 (1978)] from a configuration-interaction in the continuum calculation. The most recent experimental results yield 0.604, 0.089, 0.063, 0.174, and 0.060, respectively, with a total width of 0.99. Previous real-coordinate many-electron calculations by Beck and Nicolaides-including relativistic and radiative effects-have predicted the position of the Ne+ 1s hole state at E0 = 870.4 eV above the Ne ground state. It has already been shown that the real energy corresponding to the localized component of the autoionizing state is stable under rotations of the function space describing it. Therefore, the earlier E0 can be incorporated into the present calculation in the complex plane. The shift due to the additive contribution of the IAPA is found to be - 0.09 eV. When this is added to E0, the final E = 870.3 eV is in excellent agreement with experiment [870.3 eV; T. D. Thomas and R. W. Shaw, Jr., J. Electron. Spectrosc. Relat. Phenom. 8, 45 (1976)].
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  • 99
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    International Journal of Quantum Chemistry 26 (1984), S. 45-53 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Consciousness is defined as a “response potential” and is stated to be present in all modalities of physical universe. Given this, upon the gathering of interacting complex systems, new functional ensembles bearing “mind”-like or “mindal” properties arise. These properties are delineated. They would arise in a coupled system by producing an “order” or “action” parameter, allowing for adiabatic elimination of variables and enslavement of subsystems by it. Singularities, space-time asymmetry, and action would irrevocably ensue. An experimentally testable model of “mind” is thus projected.
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  • 100
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    International Journal of Quantum Chemistry 26 (1984), S. 73-86 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Ill.
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