theoretical and computational research in the 21st century

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Theoretical And Computational Research In The 21st Century

Author : Nazmul Islam
ISBN : 9781771880336
Genre : Computers
File Size : 57. 88 MB
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This book focuses mainly on the recent developments of all types of theoretical, mathematical, and computational conceptions, as well as modelling and simulation of specific research themes covering all scientific and technical disciplines from chemistry, physics, and engineering to biology and medicine. The book contains timely reviews and research covering fundamental and applied research aspects in all disciplines of natural sciences, including their historical representations and philosophical perspectives. The book discusses the fact that the largest and smallest values of the fukui function and local softness do not necessarily correspond to the softness and hardness regions of the molecules such as porphyrins. The authors have adopted two popular calculation procedures for this venture. One is the very old Hückel molecular orbital calculation, and the other is one of best semi-empirical AM-1 procedures for such systems. Our finding is that neither the fukui functions nor the local softnesses can predict the preferred donor sites of porphyrins toward metal ions.

The Role Of Theory In Advancing 21st Century Biology

Author : National Research Council
ISBN : 030913417X
Genre : Science
File Size : 34. 7 MB
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Although its importance is not always recognized, theory is an integral part of all biological research. Biologists' theoretical and conceptual frameworks inform every step of their research, affecting what experiments they do, what techniques and technologies they develop and use, and how they interpret their data. By examining how theory can help biologists answer questions like "What are the engineering principles of life?" or "How do cells really work?" the report shows how theory synthesizes biological knowledge from the molecular level to the level of whole ecosystems. The book concludes that theory is already an inextricable thread running throughout the practice of biology; but that explicitly giving theory equal status with other components of biological research could help catalyze transformative research that will lead to creative, dynamic, and innovative advances in our understanding of life.

Variable Structure Systems Towards The 21st Century

Author : Xinghuo Yu
ISBN : 9783540456667
Genre : Mathematics
File Size : 54. 65 MB
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The book is a collection of contributions concerning the theories, applications and perspectives of Variable Structure Systems (VSS). Variable Structure Systems have been a major control design methodology for many decades. The term Variable Structure Systems was introduced in the late 1950’s, and the fundamental concepts were developed for its main branch Sliding Mode Control by Russian researchers Emelyanov and Utkin. The 20th Century has seen the formation and consolidation of VSS theory and its applications. It has also seen an emerging trend of cross-fertilization and integration of VSS with other control and non-control techniques such as feedback linearization, ?atness, passivity based control, adaptive and learning ? control, system identi?cation, pulse width modulation, H geometric and algebraic methods, arti?cial intelligence, modeling and optimization, neural networks, fuzzy logic, to name just a few. This trend will continue and ?ourish in the new millennium. To re?ect these major developments in the 20th Century, this book - cludes 16 specially invited contributions from well-known experts in VSS theory and applications, covering a wide range of topics. The ?rst chapter, “First Stage of VSS: People and Events” written by Vadim Utkin, the founder of VSS, oversees and documents the historical developments of VSS in the 20th Century, including many interesting events not known to the West until now. The second chapter, “An Integrated Learning Variable Structure Control Method” written by Jian-Xin Xu, addresses an important issue regarding control integration between variable structure control and learning control.

Information And Communications

Author : Committee on Challenges for the Chemical Sciences in the 21st Century
ISBN : 9780309087216
Genre : Computers
File Size : 67. 26 MB
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Since publication of the National Research Council (NRC) reports on chemistry in 1985 and chemical engineering in 1988,1,2 dramatic advances in information technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remarkably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical enterprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In turn, information technology provided chemical science and technology with truly remarkable and revolutionary resources for computations, communications, and data management. Indeed, computation has become the strong third component of the chemical science research and development effort, joining experiment and theory. Sustained mutual growth and interdependence of the chemical and information communities should take account of several unique aspects of the chemical sciences. These include extensive and complex databases that characterize the chemical disciplines; the importance of multiscale simulations that range from molecules to technological processes; the global economic impact of the chemical industry; and the industry's major influence on the nation's health, environment, security, and economic well-being. In planning the future of the chemical sciences and technology, it is crucial to recognize the benefits already derived from advances in information technology as well as to point the way to future benefits that will be derived.

Beyond The Molecular Frontier

Author : National Research Council
ISBN : 0309168392
Genre : Science
File Size : 65. 2 MB
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Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Computational And Experimental Chemistry

Author : Tanmoy Chakraborty
ISBN : 9781926895291
Genre : Science
File Size : 35. 26 MB
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This book covers a range of new research on computational quantum chemistry, along with a special section devoted to exotic carbon allotropes and spiro quantum theory. The section on spiro quantum theory covers the technical presentation of the ideas surrounding the emergence of a synthetic, analytical, and theoretical spiro quantum chemistry edifice, as well as a chemical topology scheme that successfully describes molecules and patterns, including the hydrocarbons and allotropes of carbon. The second part of the book covers a range of new research on computational quantum chemistry.

Education In Nanoscience And Engineering

Author :
ISBN : STANFORD:36105123547858
Genre : Nanoscience
File Size : 20. 1 MB
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Computational Chemistry

Author : Jerzy Leszczynski
ISBN : 9789812799937
Genre : Science
File Size : 43. 24 MB
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There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the life and materials sciences. Recent developments in nanotechnology allow us to detect a layer of single atoms. Researchers are able not only to image but also to manipulate molecules and atoms. It does not take much imagination to realize that before performing such a task on a real system it is much easier and faster to study models on computers. That is the aim of this volume — it provides up-to-date reviews which cover representative areas of computational chemistry.In Chapter 1, Y Ishikawa and M J Vilkas provide a review of multireference Moller-Plesset (MR-MP) perturbation theory. Fifteen years ago Roberto Car of Princeton University and Michele Parrinello of Max Planck Institute introduced a method that revolutionized electronic structure calculations for molecules, liquids and solids. Ursula Rothlisberger, a former member of Parrinello's group, reviews the formation of the method in its most common implementations in Chapter 2. In the third chapter, Isaac B Bersuker describes the general theory of the combined quantum mechanics-molecular mechanics (QM/MM) approach. In Chapter 4, Marcel Allavena and David White present a review of applications of computational chemistry to proton transfer, the primary process for acid-base chemistry on zeolites. Chapter 5 is a review by S Roszak and J Leszczynski of recent data on the clusters formed from the charged ion and weakly interacting ligands. The last chapter, contributed by Carlos R Handy, is devoted to recent developments in the incorporation of continuous wavelet transform analysis into quantum operator theory.

Mathematics And 21st Century Biology

Author : Committee on Mathematical Sciences Research for DOE's Computational Biology
ISBN : 9780309095846
Genre : Science
File Size : 61. 88 MB
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The exponentially increasing amounts of biological data along with comparable advances in computing power are making possible the construction of quantitative, predictive biological systems models. This development could revolutionize those biology-based fields of science. To assist this transformation, the U.S. Department of Energy asked the National Research Council to recommend mathematical research activities to enable more effective use of the large amounts of existing genomic information and the structural and functional genomic information being created. The resulting study is a broad, scientifically based view of the opportunities lying at the mathematical science and biology interface. The book provides a review of past successes, an examination of opportunities at the various levels of biological systemsâ€" from molecules to ecosystemsâ€"an analysis of cross-cutting themes, and a set of recommendations to advance the mathematics-biology connection that are applicable to all agencies funding research in this area.

Combinatorial Computational Mathematics

Author : Sungpyo Hong
ISBN : 9812799893
Genre : Combinatorial analysis
File Size : 32. 12 MB
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This book describes and summarizes past work in important areas of combinatorics and computation, as well as gives directions for researchers working in these areas in the 21st century. It contains primarily survey papers and presents original research by Peter Fishburn, Jim Ho Kwak, Jaeun Lee, K H Kim, F W Roush and Susan Williams. The papers deal with some of the most exciting and promising developments in the areas of coding theory in relation to number theory, lattice theory and its applications, graph theory and its applications, topological techniques in combinatorics, symbolic dynamics and mathematical social science. Contents: Monte-Carlo and Quasi-Monte-Carlo Methods for Numerical Integration (H Faure); Theoretical Approaches to Judgement and Choice (P Fishburn); Combinatorial Aspects of Mathematical Social Science (K H Kim & F W Roush); Twelve Views of Matroid Theory (J P S Kung); Enumeration of Graph Coverings, Surface Branched Coverings and Related Group Theory (J H Kwak & J Lee); An Overview of the Poset of Irreducibles (G Markowsky); Number Theory and Public-Key Cryptography (D Pointcheval); Some Applications of Graph Theory (F Roberts); Duality and Its Consequences for Ordered Cohomology of Finite Type Subshifts (K H Kim et al.); Simple Maximum Likelihood Methods for the Optical Mapping Problem (V Danc k & M S Waterman). Readership: Researchers, graduate students and advanced undergraduates in combinatorics and computational mathematics."

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