We live in a molecular world, almost closed shell in nature, and for this reason Chemistry has been a science dealing with closed shell mol ecules. However, the high degree of experimental sophistication reached in the past decade has made more apparent the role of open shell structures in chemical research. A parallel phenomenon can be observed in the development of SCF theory, where closed shell molecular calculations at any level of complexity compose the main body of references which can be obtained in Quantum Chemistry today. Besides the linkage between experimental and theoretical behaviour, there are, obviously, other reasons which can be attached to a lack of molecular open shell calculations. Among others, there was no connec tionbetween closed or open shell theoretical treatments. In this manner, many computational features used by closed shell connoisseurs have not been extended to other computational areas. Since the work of Roothaan in 1960, the open shell molecular landscape has been, the oretically, a very closed one. Further development of SCF theory, which has led to an outburst of multiconfigurational procedures, has paid no, or very faint, attention to the interconnection between these SCF theory advanced features, the open shell framework and closed shell common practice. A good theoretical goal, generally speaking, and in particular inside SCF theory, may consist of a procedure which can be used to solve a given chemical problem, within the physical and approx imate limits of the theory.
Sets forth an important group of environmentally friendly organic reactions With contributions from leading international experts in organic synthesis, this book presents all the most important methodologies for stereoselective organocatalysis, fully examining both the activation mode as well as the type of bond formed. Clear explanations guide researchers through all the most important methods used to form key chemical bonds, including carbon-carbon (C–C), carbon-nitrogen (C–N), and carbon-halogen (C–X) bonds. Moreover, readers will discover how the use of non-metallic catalysts facilitates a broad range of important reactions that are environmentally friendly and fully meet the standards of green chemistry. Stereoselective Organocatalysis begins with an historical overview and a review of activation modes in asymmetric organocatalysis. The next group of chapters is organized by bond type, making it easy to find bonds according to their applications. The first of these chapters takes a detailed look at the many routes to C–C bond formation. Next, the book covers: Organocatalytic C–N bond formation C–O bond formation C–X bond formation C–S, C–Se, and C–B bond formation Enantioselective organocatalytic reductions Cascade reactions forming both C–C bonds and C–heteroatom bonds The final chapter is devoted to the use of organocatalysis for the synthesis of natural products. All the chapters in the book are extensively referenced, serving as a gateway to the growing body of original research reports and reviews in the field. Based on the most recent findings and practices in organic synthesis, Stereoselective Organocatalysis equips synthetic chemists with a group of organocatalytic reactions that will help them design green reactions and overcome many challenges in organic synthesis.
Many countries around the world are investing a great amount of resources in government IT initiatives. However, few of these projects achieve their stated goals and some of them are complete failures. Therefore, understanding e-government success has become very important and urgent in recent years. In order to develop relevant knowledge about this complex phenomenon, researchers and practitioners need to identify and assess what are the main conditions, variables, or factors that have an impact on e-government success. However, before being able to evaluate these impacts, it is necessary to define what e-government success is and what some e-government success measures are. This book presents a review of both e-government success measures and e-government success factors. It also provides empirical evidence from quantitative analysis and two in-depth case studies. Although based on sound theory and rigorous empirical analysis, the book not only significantly contributes to academic knowledge, but also includes some practical recommendations for government officials and public managers. Theoretically, the book proposes a way to quantitatively operationalize Fountain’s enactment framework. Based on the institutional tradition, the technology enactment framework attempts to explain the effects of organizational forms and institutional arrangements on the information technology used by government agencies. According to Fountain (1995; 2001) the technology enactment framework pays attention to the relationships among information technology, organizations, embeddedness, and institutions. This framework is very well known in the e-government field, but is normally used for qualitative analysis and there is no previous proposal of how to use it with quantitative data. The book proposes variables to measure each of the different constructs in this framework and also tests the relationships hypothesized by Fountain’s theory. Finally, using the advantages of the selected quantitative analysis technique (Partial Least Squares), the study also proposes some adjustments and extensions to the original framework in a theory building effort. Methodologically, the book reports on one of the first multi-method studies in the field of e-government in general and e-government success in particular. This study uses a nested research design, which combines statistical analysis with two in depth case studies. The study begins with a statistical analysis using organizational, institutional, and contextual factors as the independent variables. An overall score representing e-government success in terms of the functionality of state websites is the dependent variable. Second, based on the statistical results two cases are selected based on their relative fitness to the model (residuals) and their position in the general ranking of website functionality (which includes four different measures). In order to complement the results of the statistical analysis, case studies were developed for the two selected states (New York and Indiana), using semi-structured interviews and document analysis. In terms of the statistical analysis, the book constitutes one of the first applications of Partial Least Squares (PLS) to an e-government success study. PLS is a structural equations modeling (SEM) technique and, therefore, allows estimating the measurement model and the structural model simultaneously. The use of this sophisticated statistical strategy helped to test the relationships between e-government success and different factors influencing it, as well as some of the relationships between several of the factors, thus allowing exploring some indirect effects too.
Though a relatively young city, San Ramon has history stretching back to California's founding. Ohlone Indians first inhabited the area before rancheros grazed the land more than a century ago. Drawn by the Gold Rush, pioneers and prospectors settled the place promoters labeled a "Garden of Eden." Diversified farming of the valley, full of orchards and plentiful fields, sustained the rural population. Sitting in the shadow of historic Mount Diablo, San Ramon is a growing city recognized for its extraordinary parks, schools and active citizenry. Local author Beverly Lane brings to life San Ramon's vibrant past.
As an innovative treatment of scientific topics with philosophical undertones, this is an impressive work, Some may not be convinced by the arguments, but for scientists and philosophers alike the author presents a thesis worth exploring.'CHOICEThe book describes a common ground between the biology of life and the humanity of life without compromising either discipline. It attempts to bridge the gap between our 'two cultures' — the sciences and the humanities, as advocated by C P Snow fifty years ago. This book connects our meager existence to the entire living world and the universe, physically and spiritually, through the simple perspective of 'self,' being defined as a system that seeks its own perpetuation.
The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
We live in a molecular world, almost closed shell in nature, and for this reason Chemistry has been a science dealing with closed shell mol ecules. However, the high degree of experimental sophistication reached in the past decade has made more apparent the role of open shell structures in chemical research. A parallel phenomenon can be observed in the development of SCF theory, where closed shell molecular calculations at any level of complexity compose the main body of references which can be obtained in Quantum Chemistry today. Besides the linkage between experimental and theoretical behaviour, there are, obviously, other reasons which can be attached to a lack of molecular open shell calculations. Among others, there was no connec tionbetween closed or open shell theoretical treatments. In this manner, many computational features used by closed shell connoisseurs have not been extended to other computational areas. Since the work of Roothaan in 1960, the open shell molecular landscape has been, the oretically, a very closed one. Further development of SCF theory, which has led to an outburst of multiconfigurational procedures, has paid no, or very faint, attention to the interconnection between these SCF theory advanced features, the open shell framework and closed shell common practice. A good theoretical goal, generally speaking, and in particular inside SCF theory, may consist of a procedure which can be used to solve a given chemical problem, within the physical and approx imate limits of the theory.
The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
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