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Shape in Chemistry
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Pauling's Legacy
Theory and experiment in chemistry today provide a wealth of data, but such data have no meaning unless they are correctly interpreted by sound and transparent physical models. Linus Pauling was a grandmaster in the modelling of molecular properties. Indeed, many of his models have served chemistry for decades and that has been his lasting legacy for chemists all over the world. The aim of this book is to put such simple models into the language of modern quantum chemistry, thus providing a deeper justification for many of Pauling's ideas and concepts. However, it should be stressed that many contributions to this work, written by some of the world's most prominent theoretical chemists, do not merely follow Pauling's footprints. By taking his example, they made bold leaps forward to overcome the limitations of the old models, thereby opening new scientific vistas. This book is an important contribution to the chemical literature. It is an almost obligatory textbook for postgraduate students and postdoctoral researchers in physical chemistry, chemical physics and advanced physical organic chemistry.
Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches
Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similarities are manifested in similarities of molecular behaviour. This book covers both the quantum chemical origins and the methods of phenomenological descriptions of molecular similarity. The emphasis on reactivity is a unique feature. The exposition of computational methods and the prediction of reactivities, as well as the description of actual computer programs constitute important aspects of the book. Specific applications in drug design and techniques for the interpretation of the roles of functional groups in reactivity are of interest in molecular engineering. The selection of topics provides a detailed and balanced introduction to the field of similarity-based assessment of chemical reactivity. For researchers and graduate students in both fundamental chemistry and applied fields, such as biochemistry, pharmacology and drug design.
New Theoretical Concepts for Understanding Organic Reactions
People who attended the NATO Advanced Study Institute (ASI) entitled NEW THEORETICAL CONCEPTS FOR UNDERSTANDING ORGANIC REAC TIONS held at Sant Feliu de Gufxols on the Costa Brava of Spain had a unique experience. They have seen the evolution of the field from qualitative arguments through the generation of Potential Energy Surfaces (PES) to the use of PES in molecular dynamics. The excellent lectures that were dedicated to the various aspects of Potential Energy Surfaces clearly revealed a colossal amount of ma terial that represents our current understanding of the overall problem. It is our hope that the present volume will recreate the excitement in the readers that we all experienced du...
Discrete Mathematical Chemistry
Twenty-nine papers from the March 1998 workshop connect issues between chemistry, discrete mathematics, and computer science. Participants discussed theoretical problems of chemistry expressed by discrete mathematics, chemical graph algorithms, coding theory applied to chemistry, applications of discrete mathematics in the chemical industry, open problems and directions for research in discrete mathematical chemistry, and software for discrete mathematical chemistry. Specific topics include isomorphism rejection in structure generation programs, fast embeddings for planar molecular graphs, geometric symmetry and chemical equivalence, and numerical solution of the Laplace equation in chemical space. Annotation copyrighted by Book News, Inc., Portland, OR.
The Reaction Path in Chemistry: Current Approaches and Perspectives
The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mecha...
Advances in Molecular Structure Research
This volume is the fourth in the series and offers both quality and breadth. As a whole it reflects two increasingly discernible trends in modern structural chemistry. One trend is that parallel to the ever increasing specialization of techniques, there is a strong interaction between the techniques. This interaction crosses the boundaries between various experiments, between the experiments and computations, experiments and theory, and organic and inorganic chemistry. The other trend is the ever increasing penetration of the most modern aspects of structural chemistry the rest of chemistry, making the demarkation of structural chemistry increasingly fuzzy which is the most welcome development from a structural chemist's point of view.
Best Practices for the Knowledge Society. Knowledge, Learning, Development and Technology for All
It is a great pleasure to share with you the Springer LNCS proceedings of the Second World Summit on the Knowledge Society, WSKS 2009, organized by the Open - search Society, Ngo, http://www.open-knowledge-society.org, and held in Samaria Hotel, in the beautiful city of Chania in Crete, Greece, September 16–18, 2009. The 2nd World Summit on the Knowledge Society (WSKS 2009) was an inter- tional scientific event devoted to promoting dialogue on the main aspects of the knowledge society towards a better world for all. The multidimensional economic and social crisis of the last couple of years has brought to the fore the need to discuss in depth new policies and strategies for a human centric...
New Trends in Kramers’ Reaction Rate Theory
The escape from metastable states via noise-assisted hopping and/or tunneling is pivotal to many scientific disciplines. It impacts on such diverse physical, chemical and biological processes as diffusion in solids, chemical reactions, nucleation phenomena and transfer of matter and information in biological systems. This volume surveys recent developments in the rate theory of both equilibrium and nonequilibrium processes. The understanding of the classical and quantum-mechanical concepts of this theory is deepened and extended in order to cope with various problems which, in particular, arise in complex systems. A wide range of applications are discussed such as correlated hops in periodic potentials, fluctuating barriers, transitions to limit cycles, discrete time dynamics, random walks on selfsimilar structures, and nonexponential decay in disordered systems is covered and profoundly discussed. For research workers and graduate students in chemistry, physics and biology with an interest in reaction rate theory.
Creative Complex Systems
In recent years, problems such as environmental and economic crises and pandemics caused by new viruses have been occurring on a global scale. Globalization brings about benefits, but it can increase the potential risks of “systemic problems”, leading to system-wide disruptions. The coronavirus pandemic, declared on March 11, 2020, by the World Health Organization, has revealed social disparities in the form of a higher risk of death for people of low-socioeconomic status and has caused massive destruction of the economy and of globalization itself. Extensive efforts to cope with these challenges have often led to the emergence of additional problems due to the chain of hidden causation....
