bluuebunny/crossref_metadata_2025_split huggingface dataset:
Computational prediction of standard gas, liquid, and solid‐phase heats of formation and heats of vaporization and sublimation
Authors: Politzer Peter , Ma Yuguang , Lane Pat , Concha Monica C. 
Published: July 2005

AbstractWe present a B3PW91/6‐31G** computational procedure for predicting standard gas phase heats of formation at 298.15 K by finding ΔH for the process whereby the molecule is produced from its elements and then adding empirical atomic correction terms. Heats of vaporization and sublimation are estimated on the basis of the calculated electrostatic potential on the molecular surface. These results permit prediction of the standard liquid and solid‐phase heats of formation. In comparison with experimental data, the average absolute deviations are as follows: for the heats of formation, gas phase, 2.6 kcal/mol; liquid phase, 2.4 kcal/mol; solid phase, 3.8 kcal/mol; for the heats of vaporization, 2.0 kcal/mol; and for the heats of sublimation, 2.8 kcal/mol. Computed values of these properties are given for a number of compounds for which they are not available experimentally. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Adsorption of 1‐propanol on the Si(100) surface
Authors: Zhou Jian‐Ge , Hagelberg Frank 
Published: July 2005

AbstractThe adsorption of 1‐propanol on the Si(100)‐(2×1) surface is studied from first principles by use of a slab approach. It is shown that the 1‐propanol molecule initially interacts with the Si surface through formation of a dative bond. Subsequently the physisorbed 1‐propanol molecule reacts with the surface by cleavage of either the OC or the OH bond. Although the OC bond cleavage is thermodynamically stable, the OH bond cleavage turns out to be kinetically favored. The Si(100)‐(1×2) surface undergoes further reconstruction as a result of the adsorption of the organic species. The dependence of the binding energies and energy barriers on the coverage has been studied systematically. Good agreement is found with available experimental data. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Density functional theory study of vibrational properties of the 3,4,9,10‐perylene tetracarboxylic dianhydride (PTCDA) molecule: IR, Raman, and UV‐vis spectra
Authors: Zhanpeisov N. U. , Nishio S. , Fukumura H. 
Published: July 2005

AbstractDensity functional calculations at the B3LYP/6‐31G* level were performed for perylene tetracarboxylic dianhydride (PTCDA) and its potential derivatives modified by replacing the two anhydride ether groups with B‐, N‐, S‐, and Se‐containing groups, as well as for perylene monomer and dimer structures. The predicted infrared (IR) and Raman spectroscopic properties of PTCDA have been compared with the observed experimental spectra and available theoretical data. In addition, the isotope effect on the Raman and IR spectra of PTCDA by the replacement of all H atoms by deuterium isotopes, as well as the estimated UV‐vis properties of PTCDA and its modified derivatives, based on the results of the time‐dependent DFT method have been also presented. It was shown that the formation of polyperinaphthalene films affects strongly the predicted theoretically IR, Raman and UV‐vis spectra of the precursor PTCDA. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Nuclear magnetic resonance spectral analysis and molecular properties of berberine
Authors: Huang Ming‐Ju , Lee Ken S. , Hurley Sharon J. 
Published: July 2005

AbstractAn extensive theoretical study of berberine has been performed at the ab initio HF/6‐31G**, HF/6‐311G**, and B3LYP/6‐311G** levels with and without solvent effects. The optimized structures are compared with X‐ray data. We found that the optimized structures with solvent effects are in slightly better agreement with X‐ray data than those without solvent effects. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of berberine were calculated by using the gauge‐independent atomic orbital (GIAO) (with and without solvent effects), CSGT, and IGAIM methods. The calculated chemical shifts were compared with the two‐dimensional NMR experimental data. Overall, the calculated chemical shifts show very good agreement with the experimental results. The harmonic vibrational frequencies for berberine were calculated at the B3LYP/6‐311G** level. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Vesicouterine fistula following Cesarean delivery—ultrasound diagnosis and surgical management
Authors: Alkatib M. , Franco A. V. M. , Fynes M. M. 
Published: July 2005

AbstractVesicouterine fistulae are uncommon, with most units reporting 1–5 cases over 5–15‐year periods. To date there has been a paucity of case reports regarding this problem and only a few case series. In this report we outline the presentation and management of a vesicouterine fistula complicating a repeat Cesarean delivery, specifically describing the role of transvaginal ultrasound. Copyright © 2005 ISUOG. Published by John Wiley & Sons, Ltd.
The RAISE language, method and tools
Authors: Nielsen Mogens , Havelund Klaus , Wagner Kim Ritter , George Chris 
Published: July 2005

Abstract

This paper presents the RAISE
1
software development method, its associated specification language, and the tools supporting it. The RAISE method enables the stepwise development of both sequential and concurrent software from abstract specification through design to implementation. All stages of RAISE software development are expressed in the wide-spectrum RAISE specification language. The RAISE tools form an integrated tool environment supporting both language and method.

The paper surveys RAISE and furthermore, more detailed presentations of major RAISE results are provided. The subjects of these are (a) an example of the use of the RAISE method and language, and (b) a presentation of the mathematical semantics of the RAISE specification language.
Specifying the apple Macintosh
™
Toolbox event manager
Authors: Burton C. T. , Cook S. J. , Gikas S. , Rowson J. R. , Sommerville S. T. 
Published: July 2005

Abstract

The Macintosh
™
Toolbox is a collection of resources, stored in ROM, of use to software developers building user interface components. This paper documents an attempt to specify one part of the Toolbox: namely the data types and routines for event-handling. The chief objective of the paper is to illustrate an approach to building a formal specification in which, starting from simple structures, the final specification is arrived at by a process of successive modifications, generalisations, instantiations and translations. The paper also constitutes an example of the Larch algebraic style, as well as the two-tiered approach characteristic of the Larch family of specification languages.
A refinement calculus for specifications in Hennessy-Milner logic with recursion
Authors: Holmström Sören 
Published: July 2005

Abstract

This paper is about specification and verification of processes, modelled as CCS-agents. We show, by means of examples that Hennessy-Milner Logic (HML) with recursion is a suitable language for expressing implicit or partial specifications. By extending this specification language with
refinement operators
, i.e. operators that describe the internal structure of a system, we obtain a calculus for stepwise refinement of agents from a specification in HML to a realisation in CCS. The method is demonstrated by proving the alternating-bit protocol under weak assumptions about the unreliable media.
Term rewriting and beyond — theorem proving in Isabelle
Authors: Nipkow Tobias 
Published: July 2005

Abstract
The subject of this paper is theorem proving based on rewriting and induction. Both principles are implemented as tactics within the generic theorem prover Isabelle. Isabelle's higher-order features enable us to go beyond first-order rewriting and express rewriting with conditionals, induction schemata, higher-order functions and program transformers. Applications include the verification and transformation of functional versions of insertion sort and quicksort.
A logic for Miranda
Authors: Thompson Simon 
Published: July 2005

Abstract
We formulate a logical description of the functional programming language Miranda. Distinctive features include a full treatment of pattern matching with repeated variables and the characterisation of various (sub-)domains, like the defined natural numbers and finite definite lists, by means of new quantifiers. These quantifiers are introduced by induction rules, and also carry elimination rules. We also discuss the rôle of fixed point induction and issues of modularisation and scale.
Issues in the design of a parallel object-oriented language
Authors: America Pierre 
Published: July 2005

Abstract
This paper discusses the considerations that have played a role in the design of the language POOL2. This language integrates the structuring techniques of object-oriented programming with mechanisms for expressing parallelism. We introduce the basic principles of object-oriented programming and its significance for program development methodologies. Several approaches for integrating objects and parallelism are compared and arguments for the choices made in POOL2 are presented. We also explain why inheritance is not yet included in POOL2. A brief overview of the research in formal aspects of POOL is given. Finally we indicate some directions for future developments.
Refinement, conformance and inheritance
Authors: Cusack Elspeth 
Published: July 2005

Abstract
This paper establishes a language-independent framework for class-based inheritance using a generic concept of refinement. The framework is then realised in the process algebra CSP. Class membership is expressed in terms of conformance to some relabelling of a distinguished process (the class template). The approach of the paper facilitates rigorous examination of informal concepts in object-oriented design, and suggests the possibility of introducing an appealing methodology into CSP.
Real time process algebra
Authors: Baeten J. C. M. , Bergstra J. A. 
Published: July 2005

Abstract

We describe an axiom system ACP

p

that incorporates real timed actions. Many examples are provided in order to explain the intuitive contents of the notation. ACP

p

is a generalisation of ACP. This implies that some of the axioms have to be relaxed and that ACP can be recovered as a special case from it. The purpose of ACP

p

is to serve as a specification language for real time systems. The axioms of ACP

p

explain its operational meaning in an algebraic form.
Structural features of Polytrichumformosum Hedw. populations along a habitat sequence of cutover restoration in the eastern Tibetan Plateau
Authors: Bao Wei Kai 
Published: July 2005

AbstractIn order to detect the effects of forest harvesting on bryophyte populations, structural parameters (frequency, coverage, density, height, and biomass) of Polytrichum formosum Hedw. populations in the eastern Tibetan Plateau were investigated on four cutover habitats which had been harvested by clear‐cut in 1998, 1997, 1994 and 1990, representing restoration histories of 4, 5, 8, and 12 years, and on nearby primary spruce forest. Vascular plant coverage including shrubs, herbs and litter was estimated as well. It was found that the moss was not recorded in the nearby primary spruce forest but occurred on all clear‐cut habitats. The frequency index, coverage, average height, shoot density and biomass on all cutovers was 23.8±10.3% (±SD), 1.8±2.5%, 105.5±53.3 mm, 1,358.9±1,744.1 shoot/m2 and 7.3±12.5 g/m2, respectively. The moss population on clear‐cut habitat was an invading pioneer moss, and the structural parameters showed large‐scale variability, agreeing with the initial hypothesis that deforestation promoted the establishment of the moss, which prefers light, on clear‐cut habitats. Of all structural parameters, only the average height increased across clear‐cut habitats along the restoration sequence. The relationships between the structural parameters and vascular coverage indicated the moss only occurred patchily on clear‐cut habitats. The population occurrence potentially depended on shrub coverage, and the development was crucially controlled by herb coverage. The results suggested that the present structure of P. formosum populations on the clear‐cut habitats was the result of environmental degradation resulting from forest clear‐cut logging, population biology and reproductive strategies.
Victims, Veterans and Cuckoo Clocks: Recent Books on Switzerland and the Second World War
Authors: SCHWARZENBACH ALEXIS 
Published: July 2005

Isabel Vincent, Hitler's Silent Partners. Swiss Banks, Nazi Gold, and the Pursuit of Justice (New York: W. Morrow, 1997), 351 pp., $25.00, ISBN 0688154255.Angelo M. Codevilla, Between the Alps and a Hard Place. Switzerland in World War II and the Rewriting of History (Washington, DC: Regnery, 2000), 248 pp., $27.95, ISBN 089526238X.Walther Hofer and Herbert R. Reginbogin, Hitler, der Westen und die Schweiz, 1936–1945 (Zürich: Verlag Neue Zürcher Zeitung, 2001), 690 pp., €45.00, ISBN 3858239925.Independent Commission of Experts Switzerland – Second World War, Switzerland, National Socialism and the Second World War (Zürich: Pendo, 2002), 600 pp., €29.90, ISBN 3858426032.Jakob Tanner and Sigrid Weigel, eds., Gedächtnis, Geld und Gesetz. Vom Umgang mit der Vergangenheit des Zweiten Weltkrieges (Zürich: Vdf Hochschulverlag, 2002), 380 pp., €29.90, ISBN 3728126586.Neville Wylie, Britain, Switzerland, and the Second World War (Oxford: Oxford University Press, 2003), 394 pp., £55.00, ISBN 0198206909.
Recent Literature on British Policy in the Middle East, 1945–67
Authors: PERSSON MAGNUS P. S. 
Published: July 2005

Youssef Chatani, Dissension among Allies: Ernest Bevin's Palestine Policy between Whitehall and the White House, 1945–1947 (London: Saqi Books, 2002), 156 pp., £25.00 (hb), ISBN 0–86356–999.Moshe Gat, Britain and the Conflict in the Middle East, 1964–1967: The Coming of the Six-Day War (London: Praeger, 2003), 216 pp., £39.99 (hb), ISBN 0–27597–514–2.Keith Kyle, Suez: Britain's End of Empire in the Middle East, 2nd edn (London: I. B. Tauris, 2003), 684 pp., £19.95 (pb), ISBN 1–86064–811–8.Robert McNamara, Britain, Nasser and the Balance of Power in the Middle East 1952–1967: From the Egyptian Revolution to the Six Day War (London: Frank Cass, 2003), 308 pp., £65.00 (hb), ISBN 0–71465–397–7.Jonathan Pearson, Sir Anthony Eden and the Suez Crisis: Reluctant Gamble (Houndmills: Palgrave Macmillan, 2003), 252 pp., £52.50 (hb), ISBN 0–33398–451–X.
Cell-based cancer gene therapy: breaking tolerance or inducing autoimmunity?
Authors: Rodriguez-Lecompte Juan Carlos , Kruth Steve , Gyorffy Steve , Wan Yong-Hong , Gauldie Jack 
Published: July 2005

AbstractThis review examines the mechanisms involved in anti-tumor immunity and how peptides present in many tumor types (tumor-associated antigens) are recognized by T cells from tumor-bearing cancer patients. Tumor-associated antigens are derived from proteins that are also expressed in normal cells. It is predicted that immune responses to such peptides will be compromised by self-tolerance or that stimulation of effective immune responses will be accompanied by autoimmunity. We also consider that the immunity induced against two autoantigens, which are highly conserved in vertebrates, involve qualitatively different mechanisms, such as the production of antibodies and cell-mediated immune responses. However, both pathways lead to tumor immunity and identical phenotypic manifestations of autoimmunity. Appropriate selection of the optimal tumor antigen is critical for the induction of an anti-tumor immune response. Thus, we stress that the methods for antigen presentation using dendritic cells play a critical role in the development of tumor vaccines, to break immune tolerance and induce a strong immune response against them. The viability and feasibility of expansion of canine dendritic cells from bone marrow and peripheral blood ex vivo for the treatment of spontaneous cancers in dogs is also discussed.
The design of randomized controlled trials of veterinary vaccines
Authors: Dohoo Ian R. 
Published: July 2005

AbstractRandomized controlled trials of veterinary vaccines are essential if we are to have a reasonable understanding of how those vaccines can be expected to perform when used in the field. This manuscript reviews a few (but certainly not all) of the key elements that need to be considered in the design of veterinary vaccine trials. The first step in the design of such a trial is to have a clear statement of the objective of the trial that reflects what is expected of the vaccine (e.g. should it minimize clinical disease or does it need to prevent infection?). Because domestic animals are often managed in groups, the ‘unit of concern’ used in a vaccine trial becomes of great importance. Whether the trial should be carried out at the individual or group level will depend on the objectives of the trial and the extent of concern about ‘group effects’ affecting the trial. Sample sizes will also be influenced heavily by the choice of unit of concern and the nature of the primary outcome being assessed. Finally, while there is no easy solution (except to conduct group-level trials, which may be logistically impossible), the potential for group effects to influence the trial outcome must be considered.
Microarrays in veterinary diagnostics
Authors: Feilotter Harriet E. 
Published: July 2005

AbstractMicroarrays have numerous applications in the clinical setting, and these uses are not confined to the study of common human diseases. Indeed, the high-throughput technology affects clinical diagnostics in a variety of contexts, and this is reflected in the increasing use of microarray-based tools in the development of diagnostic and prognostic tests and in the identification of novel therapeutic targets. While much of the value of microarray-based experimentation has been derived from the study of human disease, there is equivalent potential for its role in veterinary medicine. Even though the resources devoted to the study of animal molecular diagnostics may be less than those available for human research, there is nonetheless a growing appreciation of the value of genome-wide information as it applies to animal disease. Therefore, this review focuses on the basics of microarray experimentation, and how this technology lends itself to a variety of diagnostic approaches in veterinary medicine.
Challenges confronting feline vaccination
Authors: Richards James R. 
Published: July 2005

AbstractVaccination continues to be a major tool for controlling feline infectious diseases, but numerous factors present both challenges and opportunities for maintaining and expanding the market for veterinary biologicals. Developing novel vaccines is one approach, but in most cases the market for such products will be restricted to niche populations; the comparatively smaller quantity of vaccines sold may be offset somewhat if available from a limited number of manufacturers. A second approach is to produce better formulations of existing vaccines; such products would be applicable to larger populations of cats and have greater sales potential. But veterinarians must be convinced of the improved product's superiority for it to be successful in the marketplace. To ensure that high-quality, useful and necessary vaccines reach the marketplace, communication between veterinarians, the manufacturers of biologicals, and regulatory agencies must be enhanced.
The impact of vaccines and the future of genetically modified poxvirus vaccines for poultry
Authors: Tripathy Deoki N. 
Published: July 2005

AbstractThe regular use of live or killed vaccines against infectious agents has remarkably improved the efficiency of poultry production. In some cases eradication of disease has been possible when the pathogen is antigenically stable and confined to a certain geographical area. In other instances monovalent or polyvalent live or killed vaccines have been effective in reducing mortality and morbidity. Many conventional vaccines are developed by trial and error and basic information about their genetic make-up is not known. While the poultry industry has benefited from the regular use of conventional vaccines, there is need for a new generation of effective vaccines that require minimal handling of birds during administration. Using molecular techniques, it is possible to identify the genes associated with virulence and protection. In genetically engineered vaccines, genes that encode protective antigens can be expressed in bacterial or viral vectors. In this regard, avianpox virus vectors appear to be promising for the generation of polyvalent vaccines expressing antigens from multiple pathogens.
The three dimensions of responsiveness
Authors: Holweg Matthias 
Published: July 2005

PurposeThe concept of responsiveness has been widely discussed, yet so far most of this discussion has remained qualitative in nature. The purpose of this paper is to develop a conceptual model identifying the key factors that determine the responsiveness of a supply chain system, which – once quantified – provide a unique profile of each supply chain setting towards the appropriate supply chain strategy.Design/methodology/approachThe paper reviews existing contributions and synthesises these into a conceptual model of responsiveness. The model is applied using three case studies from the automotive and electronics industry. The case research is based on value stream mapping, semi‐structured interviews, and site visits.FindingsThree key findings could be established: first, the concept of responsiveness has a simple logic that aligns itself to a wide range of manufacturing strategies. However, underlying this remit is a complex interaction of an array of key variables, and it was found that previous contributions largely have only addressed a subset of these. Second, these key variables can be grouped into three categories or dimensions of responsiveness – product, process and volume – to provide a holistic understanding of responsiveness and its key determinants. Third, due to the large involved, there cannot be one single “holy grail” concept of how responsiveness can be achieved, neither does one single approach apply to entire sectors.Research limitations/implicationsA great variety of variables needs to be considered in order to provide a balanced view of all three dimensions of responsiveness, thus the case analyses remain at a necessarily high level.Practical implicationsThe paper provides guidelines for management on how to align their supply chain strategy to volume, product and process contingency factors in order to balance responsiveness to customer demand and supply chain efficiency.Originality/valueThe paper aims to elevate a discussion that previously has been held mostly at a conceptual level beyond the qualitative description, and thus addresses a key shortcoming in the current debate.