A first-principles study of the different magnetoresistance mechanisms in CaCu3Mn4O12 and LaCu3Mn4O12

The electronic structure of CaCu3Mn4O12 and LaCu3Mn4O12 was investigated using a full-potential linearized augmented plane wave method within the Generalized Gradient Approximation (GGA). The ferrimagnetic and ferromagnetic states in these two compounds were investigated and the calculated spin magnetic moments were found to be close to the available experimental values. Calculations of spin polarization for these two oxides show that the ferrimagnetic configurations are the energetically favored ground state, which is consistent with experimental observation. The calculations predict that CaCu3Mn4O12 is a semiconductor and that LaCu3Mn4O12 is a half-metallic material. Furthermore, the relevance of these different electronic structures to the magnetoresistance is discussed.

Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study

First-principle calculations are performed to investigate the structural, elastic, and electronic properties of ReB2 and WB2. The calculated equilibrium structural parameters of ReB2 are consistent with the available experimental data. The calculations indicate that WB2 in the P6(3)/mmc space group is more energetically stable under the ambient condition than in the P6/mmm. Based on the calculated bulk modulus, shear modulus of polycrystalline aggregate, ReB2 and WB2 can be regarded as potential candidates of ultra-incompressible and hard materials. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. Density of states and electron density analysis unravel the covalent bonding between the transition metal atoms and the boron atoms as the driving force of the high bulk modulus and high shear modulus as well as small Poisson's ratio.

Triplex selective 2-(2-naphthyl)quinoline compounds: Origins of affinity and new design principles

A novel competition dialysis assay was used to investigate the structural selectivity of a series of substituted 2-(2-naphthyl)quinoline compounds designed to target triplex DNA. The interaction of 14 compounds with 13 different nucleic acid sequences and structures was studied. A striking selectivity for the triplex structure poly dA:[poly dT](2) was found for the majority of compounds studied. Quantitative analysis of the competition dialysis binding data using newly developed metrics revealed that these compounds are among the most selective triplex-binding agents synthesized to date. A quantitative structure-affinity relationship (QSAR) was derived using triplex binding data for all 14 compounds used in these studies. The QSAR revealed that the primary favorable determinant of triplex binding free energy is the solvent accessible surface area. Triplex binding affinity is negatively correlated with compound electron affinity and the number of hydrogen bond donors. The QSAR provides guidelines for the design of improved triplex-binding agents.

PRINCIPLES FOR STRUCTURE GENERATION OF ORGANIC ISOMERS FROM MOLECULAR FORMULA

An expert system for the elucidation of the structure of organic compounds (ESESOC) has been developed. The heart of the ESESOC is formed by the structure generator as an integral part, which receives the specific type of information (molecular formula, s

Principles, Opportunism and Seeing in Design: A Computational Approach

This thesis introduces elements of a theory of design activity and a computational framework for developing design systems. The theory stresses the opportunistic nature of designing and the complementary roles of focus and distraction, the interdependence of evaluation and generation, the multiplicity of ways of seeing over the history of a design session versus the exclusivity of a given way of seeing over an arbitrarily short period, and the incommensurability of criteria used to evaluate a design. The thesis argues for a principle based rather than rule based approach to designing documents. The Discursive Generator is presented as a computational framework for implementing specific design systems, and a simple system for arranging blocks according to a set of formal principles is developed by way of illustration. Both shape grammars and constraint based systems are used to contrast current trends in design automation with the discursive approach advocated in the thesis. The Discursive Generator is shown to have some important properties lacking in other types of systems, such as dynamism, robustness and the ability to deal with partial designs. When studied in terms of a search metaphor, the Discursive Generator is shown to exhibit behavior which is radically different from some traditional search techniques, and to avoid some of the well-known difficulties associated with them.

Digital libraries: principles and practice in a global environment

Tedd, L.A. & Large, A. (2005). Digital libraries: principles and practice in a global environment. Munich: K.G. Saur.

Multiple Principles and the Obligation to Obey the Law

Nkiruka, A., Multiple Principles and the Obligation to Obey the Law, Deakin Law Review. Vol. 10. No. 2. 2005. p. 524 RAE2008

Identifying the Aggressor under International Law: A Principles Approach

null RAE2008

Women, Authorship and Literary Culture, 1690 - 1740

Prescott, S. (2003). Women, Authorship and Literary Culture, 1690 - 1740. Basingstoke: Palgrave Macmillan. RAE2008

The literary tradition to c. 1560

Williams, Gruffydd. 'The literary tradition to c. 1560', In: History of Merioneth, Vol. II: The Middle Ages (University of Wales Press, 2001), pp.507-628 RAE2008

The political principles of Mencius / by Francis C.M. Wei.

http://www.archive.org/details/thepoliticalprin00weicuoft

Evangelical missions. Part I, the missionary principles and practices of the United Evangelical Church

http://www.archive.org/details/evangelicalmiss00niebuoft/

Peace and Peacemaking in Paul Against the Backdrop of Greco-Roman Conceptions of Peace

Peace in the ancient world has been studied primarily from the perspective of pacifism and questions related to war and peace. This study employs a socio-historical method to determine how peace was understood in itself, not just with respect to war. It demonstrates that the Greco-Roman world viewed peace as brief periods of tranquility in an existence where conflict was the norm, while Paul regarded peace as the norm and conflict as an intrusive aberration. Through a historical and literary survey of Greco-Roman thought and culture, this study shows that myth, legend, religion, education, philosophy, and science created and perpetuated the idea that conflict was necessary for existence. Wars were fought to attain peace, which meant periods of calm, quiet, and security with respect to the gods, one's inner self, nature, others who are insiders, and others who are outsiders. Despite the desirability of peace, genuine peace was seldom experienced, and even then, only briefly, as underlying enmity persisted without resolution. While Paul supports the prevailing conception of peace as tranquility and felicity in relation to God, self, nature, and others, he differs as to the origin, attainment, and maintenance of peace. In Paul, peace originates in God and is graciously given to those who are justified and reconciled to God through Jesus Christ. God removes the enmity caused by sin and provides the indwelling Spirit to empower believers to think and behave in ways that promote and maintain peace. This study also examines how three social dynamics (honor-shame, patron-client, friendship-enmity) affect Paul's approach to conflict resolution with Philemon and Onesimus, Euodia and Syntyche, believers who are prosecuting one another in civil courts, and Peter. Rather than giving specific procedures for resolving conflict, Paul reinforces the believer's new identity in Christ and the implications of God's grace, love, and peace upon their thoughts, words, and behavior toward one another. Paul uses these three social dynamics to encourage believers in the right direction, but their ultimate accountability is to God. The study concludes with four strategic principles for educating the church and developing an atmosphere and attitude within the church for peacemaking.

Generating Representative ISP Technologies From First-Principles

Understanding and modeling the factors that underlie the growth and evolution of network topologies are basic questions that impact capacity planning, forecasting, and protocol research. Early topology generation work focused on generating network-wide connectivity maps, either at the AS-level or the router-level, typically with an eye towards reproducing abstract properties of observed topologies. But recently, advocates of an alternative "first-principles" approach question the feasibility of realizing representative topologies with simple generative models that do not explicitly incorporate real-world constraints, such as the relative costs of router configurations, into the model. Our work synthesizes these two lines by designing a topology generation mechanism that incorporates first-principles constraints. Our goal is more modest than that of constructing an Internet-wide topology: we aim to generate representative topologies for single ISPs. However, our methods also go well beyond previous work, as we annotate these topologies with representative capacity and latency information. Taking only demand for network services over a given region as input, we propose a natural cost model for building and interconnecting PoPs and formulate the resulting optimization problem faced by an ISP. We devise hill-climbing heuristics for this problem and demonstrate that the solutions we obtain are quantitatively similar to those in measured router-level ISP topologies, with respect to both topological properties and fault-tolerance.