960 resultados para first-principles calculations


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Vol. 2 issued in parts, 1841-1844, continuously paged but without over-all t.p. Each part has separate t.p.

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Nine lectures, "the first series of the 'Congregational lectures'." Cf. p.[1]

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First pub. 1904 under title: The principles and progress of English poetry.

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First published, 1920, under the title "Introduction to the principles of sociology".

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Thesis (D.M.A.)--University of Washington, 2016-05

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Density functional theory calculations were used to investigate the mechanisms of NO-carbon and N2O-carbon reactions. It was the first time that the importance of surface nitrogen groups was addressed in the kinetic behaviors of the NO-carbon reaction. It was found that the off-plane nitrogen groups that are adjacent to the zigzag edge sites and in-plane nitrogen groups that are located on the armchair sites make the bond energy of oxygen desorption even ca. 20% lower than that of the off-plane epoxy group adjacent to zigzag edge sites and in-plane o-quinone oxygen atoms on armchair sites; this may explain the reason why the experimentally obtained activation energy of the NO-carbon reaction is ca. 20% lower than that of the O-2-carbon reaction over 923 K. A higher ratio of oxygen atoms can be formed in the N2O-carbon reaction, because of the lower dissociation energy of N2O, which results in a higher ratio of off-plane epoxy oxygen atoms. The desorption energy of semiquinone with double adjacent off-plane oxygen groups is ca. 20% less than that of semiquinone with only one adjacent off-plane oxygen group. This may be the reason why the activation energy of N2O is also ca. 20% less than that of the O-2-carbon reaction. The new mechanism can also provide a good qualitative comparison for the relative reaction rates of NO-, N2O-, and O-2-carbon reactions. The anisotropic characters of these gas-carbon reactions can also be well explained.

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In this relatively short book, David Clark sets out to fill what he perceives to be a gap in the presently available writing on Australian public law by achieving two distinct objectives. The first is to remedy 'one of the oddest limitations of current public law writing in Australia' by detailing the history and operation of the state and territory constitutions as well as their philosophical underpinnings. The other is to explore certain areas of federal public law, such as the laws applicable to the constitution and operation of the Commonwealth Parliament and non-judicial bodies such as the Ombudsman, which are often not dealt with in leading constitutional and administrative law texts. It is acknowledged by the author that attempting to cover such a wide range of topics is a 'high-wire act'. Fortunately, apart from one slight stumble, Clark manages to keep his balance and has produced a useful précis of a number of the institutions and concepts that are fundamental to the orderly functioning of Australian society.

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We explore the calculation of unimolecular bound states and resonances for deep-well species at large angular momentum using a Chebychev filter diagonalization scheme incorporating doubling of the autocorrelation function as presented recently by Neumaier and Mandelshtam [Phys. Rev. Lett. 86, 5031 (2001)]. The method has been employed to compute the challenging J=20 bound and resonance states for the HO2 system. The methodology has firstly been tested for J=2 in comparison with previous calculations, and then extended to J=20 using a parallel computing strategy. The quantum J-specific unimolecular dissociation rates for HO2-> H+O-2 in the energy range from 2.114 to 2.596 eV have been reported for the first time, and comparisons with the results of Troe and co-workers [J. Chem. Phys. 113, 11019 (2000) Phys. Chem. Chem. Phys. 2, 631 (2000)] from statistical adiabatic channel method/classical trajectory calculations have been made. For most of the energies, the reported statistical adiabatic channel method/classical trajectory rate constants agree well with the average of the fluctuating quantum-mechanical rates. Near the dissociation threshold, quantum rates fluctuate more severely, but their average is still in agreement with the statistical adiabatic channel method/classical trajectory results.

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The parliamentary first speech is a site of discursive privilege that offers each parliamentarian an opportunity to articulate the principles and aspirations that underpin her or his entry into public life. When utilised by parliamentarians of Asian Australian backgrounds, these speeches embody a unique opportunity to comprehend how ethnic identity is performed amidst the numerous, competing interests by which legislators are bound and challenged. The construction and representation of Asian Australian identity in these contexts provide a fascinating opportunity to understand the junctures between ethnicity and Australian citizenship. This essay explores how Asian Australians may be subject to forms of 'coercive mimeticism' in certain social sites, and also how these hegemonic pressures may simultaneously present 'frames of enactment' through their performance.

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Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H-2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H-2 molecules, respectively). Additionally, a molecular adsorption state of H-2 above the Ti atom is observed for the first time and is attributed to the polarization of the H-2 molecule by the Ti cation. Our results parallel recent findings for H-2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.

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An understanding of inheritance requires comprehension of genetic processes at all levels, from molecules to populations. Frequently genetics courses are separated into molecular and organismal genetics and students may fail to see the relationships between them. This is particularly true with human genetics, because of the difficulties in designing experimental approaches which are consistent with ethical restrictions, student abilities and background knowledge, and available time and materials. During 2005 we used analysis of single nucleotide polymorphisms (SNPs) in two genetic regions to enhance student learning and provide a practical experience in human genetics. Students scanned databases to discover SNPs in a gene of interest, used software to design PCR primers and a restriction enzyme based assay for the alleles, and carried out an analysis of the SNP on anonymous individual and family DNAs. The project occupied eight to ten hours per week for one semester, with some time spent in the laboratory and some spent in database searching, reading and writing the report. In completing their projects, students acquired a knowledge of Mendel’s first law (through looking at inheritance patterns), Mendel’s second law and the exceptions (the concepts of linkage and linkage disequilibrium), DNA structure (primer design and restriction enzyme analysis) and function (SNPs in coding and non-coding regions), population genetics and the statistical analysis of allele frequencies, genomics, bioinformatics and the ethical issues associated with the use of human samples. They also developed skills in presentation of results by publication and conference participation. Deficiencies in their understanding (for example of inheritance patterns, gene structure, statistical approaches and report writing) were detected and guidance given during the project. SNP analysis was found to be a powerful approach to enhance and integrate student understanding of genetic concepts.

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This work attempts to create a systemic design framework for man-machine interfaces which is self consistent, compatible with other concepts, and applicable to real situations. This is tackled by examining the current architecture of computer applications packages. The treatment in the main is philosophical and theoretical and analyses the origins, assumptions and current practice of the design of applications packages. It proposes that the present form of packages is fundamentally contradictory to the notion of packaging itself. This is because as an indivisible ready-to-implement solution, current package architecture displays the following major disadvantages. First, it creates problems as a result of user-package interactions, in which the designer tries to mould all potential individual users, no matter how diverse they are, into one model. This is worsened by the minute provision, if any, of important properties such as flexibility, independence and impartiality. Second, it displays rigid structure that reduces the variety and/or multi-use of the component parts of such a package. Third, it dictates specific hardware and software configurations which probably results in reducing the number of degrees of freedom of its user. Fourth, it increases the dependence of its user upon its supplier through inadequate documentation and understanding of the package. Fifth, it tends to cause a degeneration of the expertise of design of the data processing practitioners. In view of this understanding an alternative methodological design framework which is both consistent with systems approach and the role of a package in its likely context is proposed. The proposition is based upon an extension of the identified concept of the hierarchy of holons* which facilitates the examination of the complex relationships of a package with its two principal environments. First, the user characteristics and his decision making practice and procedures; implying an examination of the user's M.I.S. network. Second, the software environment and its influence upon a package regarding support, control and operation of the package. The framework is built gradually as discussion advances around the central theme of a compatible M.I.S., software and model design. This leads to the formation of the alternative package architecture that is based upon the design of a number of independent, self-contained small parts. Such is believed to constitute the nucleus around which not only packages can be more effectively designed, but is also applicable to many man-machine systems design.

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East-West trade has grown rapidly since the sixties, stimulating a parallel expansion in the literature on the subject. An extensive review of this literature shows how: (i) most of the issues involved have at their source the distinctions between East and West in political ideology and/or economic management, and (ii) there has been a tendency to keep theoretical and practical perspectives on the subject too separate. This thesis demonstrates the importance of understanding the fundamental principles implied in the first point, and represents an attempt to bridge the gap identified in the second. A detailed study of the market for fire fighting equipment in Eastern Europe is undertaken in collaboration with a medium-sized company, Angus Fire Armour Limited. Desk research methods are combined with visits to the market to assess the potential for the company's products, and recommendations for future strategy are made. The case demonstrates the scope and limitations of various research methods for the East European market, and a model for market research relevant to all companies is developed. Tne case study highlights three areas largely neglected in the literature: (i) the problems of internal company adaptation to East European conditions; (ii) the division of responsibility between foreign trade organisations; and (iii) bribery and corruption in East-West trade. Further research into the second topic - through a survey of 36 UK exporters - and the third - through analysis of publicised corruption cases - confirms the representativeness of the Angus experience, and reflects on the complexity of the Bast European import process, which does not always function as is commonly supposed. The very complexity of the problems confronting companies reaffirms the need to appreciate the principles underlying the subject, while the detailed analysis into questions of, originally, a marketing nature, reveals wider implications for East-West trade and East-West relations.