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 : 68. 38 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.

Theoretical And Quantum Chemistry At The Dawn Of The 21st Century

Author : Tanmoy Chakraborty
ISBN : 9781351170949
Genre : Science
File Size : 22. 14 MB
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This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

Materials Research To Meet 21st Century Defense Needs

Author : National Research Council
ISBN : 9780309087001
Genre : Technology & Engineering
File Size : 36. 42 MB
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In order to achieve the revolutionary new defense capabilities offered by materials science and engineering, innovative management to reduce the risks associated with translating research results will be needed along with the R&D. While payoff is expected to be high from the promising areas of materials research, many of the benefits are likely to be evolutionary. Nevertheless, failure to invest in more speculative areas of research could lead to undesired technological surprises. Basic research in physics, chemistry, biology, and materials science will provide the seeds for potentially revolutionary technologies later in the 21st century.

Mathematical Challenges From Theoretical Computational Chemistry

Author : National Research Council
ISBN : 030917662X
Genre : Mathematics
File Size : 83. 14 MB
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Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.

Beyond The Molecular Frontier

Author : National Research Council
ISBN : 0309168392
Genre : Science
File Size : 44. 32 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.

Variable Structure Systems Towards The 21st Century

Author : Xinghuo Yu
ISBN : 9783540456667
Genre : Mathematics
File Size : 25. 40 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.

Theoretical And Computational Acoustics 2001

Author : Er-Chang Shang
ISBN : 9812777369
Genre : Technology & Engineering
File Size : 32. 94 MB
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This book contains 67 papers presented at ICTCA2001. It includes three keynote addresses surveying the frontier developments in computational and theoretical acoustics. The papers cover aero-, seismo- and ocean acoustics, as well as ultrasonics. Computational methods, numerical simulation, theoretical analysis and experimental results are emphasized by different papers.The proceedings have been selected for coverage in: Index to Scientific & Technical Proceedings (ISTP CDROM version / ISI Proceedings)

Computational Fluid Dynamics For The 21st Century

Author : Mohamed Hafez
ISBN : 3540420533
Genre : Computers
File Size : 37. 83 MB
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The goal of this book is to present the new trend of Computational Fluid Dynamics (CFD) for the 21 st Century. It consists of papers presented at a symposium honoring Prof. No buyuki Satofuka on the occasion of his 60th birthday. The symposium entitled Computational Fluid Dynamics fOT the 21st Century was held at Kyoto Institute of Technology (KIT) in Kyoto, Japan on July 15-17,2000. The symposium was hosted by KIT as a memorial event celebrating the 100 year anniversary of this establishment. The invited speakers were from Ja pan as weil as from the international community in Asia, Europe and North America. It is a great pleasure to dedicate this book to Prof. Satofuka in appreciation ofhis contributions to this field. During the last 30 years, Prof. Satofuka made many important contributions to CFD ad vancing the numerics and our understanding of flow physics in different regimes. The details of his contributions are discussed in the first chapter. The book contains chapters covering re lated topics with emphasis on new promising directions for the 21 st Century. The chapters of the book reflect the 10 sessions of the symposium on both the numerics and the applications including grid generation and adaptation, new numerical schemes, optimi zation techniques and parallel computations as weil as applications to multi-sc ale and multi physics problems, design and flow control and new topics beyond aeronautics. In the follow ing, the chapters of the book are introduced.

Information And Communications

Author : National Research Council
ISBN : 9780309087216
Genre : Computers
File Size : 51. 74 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.

Theoretical And Experimental Dna Computation

Author : Martyn Amos
ISBN : 3540657738
Genre : Science
File Size : 81. 24 MB
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This book provides a broad overview of the entire field of DNA computation, tracing its history and development. It contains detailed descriptions of all major theoretical models and experimental results to date and discusses potential future developments. It concludes by outlining the challenges currently faced by researchers in the field. This book will be a useful reference for researchers and students, as well as an accessible introduction for those new to the field.

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