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 : 43. 27 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 : Ramon Carbo-Dorca
ISBN : 177188682X
Genre : Chemistry, Physical and theoretical
File Size : 58. 2 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.

The Role Of Theory In Advancing 21st Century Biology

Author : National Research Council
ISBN : 030913417X
Genre : Science
File Size : 28. 45 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.

Theory And Applications Of Computational Chemistry

Author : Clifford Dykstra
ISBN : 9780080456249
Genre : Science
File Size : 63. 37 MB
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Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

Theoretical And Technological Advancements In Nanotechnology And Molecular Computation Interdisciplinary Gains

Author : MacLennan, Bruce
ISBN : 9781609601881
Genre : Computers
File Size : 89. 86 MB
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Theoretical and Technological Advancements in Nanotechnology and Molecular Computation: Interdisciplinary Gains compiles research in areas where nanoscience and computer science meet. This book explores current and future trends that discus areas such as, cellular nanocomputers, DNA self-assembly, and the architectural design of a "nano-brain." The authors of each chapter have provided in-depth insight into the current state of research in nanotechnology and molecular computation as well as identified successful approaches, tools and methodologies in their research.

Individual Based Modeling And Ecology

Author : Volker Grimm
ISBN : 069109666X
Genre : Computers
File Size : 71. 69 MB
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Individual-based models are an exciting and widely used new tool for ecology. These computational models allow scientists to explore the mechanisms through which population and ecosystem ecology arises from how individuals interact with each other and their environment. This book provides the first in-depth treatment of individual-based modeling and its use to develop theoretical understanding of how ecological systems work, an approach the authors call "individual-based ecology." Grimm and Railsback start with a general primer on modeling: how to design models that are as simple as possible while still allowing specific problems to be solved, and how to move efficiently through a cycle of pattern-oriented model design, implementation, and analysis. Next, they address the problems of theory and conceptual framework for individual-based ecology: What is "theory"? That is, how do we develop reusable models of how system dynamics arise from characteristics of individuals? What conceptual framework do we use when the classical differential equation framework no longer applies? An extensive review illustrates the ecological problems that have been addressed with individual-based models. The authors then identify how the mechanics of building and using individual-based models differ from those of traditional science, and provide guidance on formulating, programming, and analyzing models. This book will be helpful to ecologists interested in modeling, and to other scientists interested in agent-based modeling.

Computational And Experimental Chemistry

Author : Tanmoy Chakraborty
ISBN : 9781926895291
Genre : Science
File Size : 79. 1 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.

Twenty First Century Ecosystems

Author : U.S. National Committee for DIVERSITAS
ISBN : 9780309209014
Genre : Science
File Size : 68. 24 MB
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The two hundredth anniversary of the birth of Charles Darwin, February 12, 2009, occurred at a critical time for the United States and the world. In honor of Darwin's birthday, the National Research Council appointed a committee under the auspices of the U.S. National Committee (USNC) for DIVERSITAS to plan a Symposium on Twenty-first Century Ecosystems. The purpose of the symposium was to capture some of the current excitement and recent progress in scientific understanding of ecosystems, from the microbial to the global level, while also highlighting how improved understanding can be applied to important policy issues that have broad biodiversity and ecosystem effects. The aim was to help inform new policy approaches that could satisfy human needs while also maintaining the integrity of the goods and services provided by biodiversity and ecosystems over both the short and the long terms. This report summarizes the views expressed by symposium participants; however, it does not provide a session-by-session summary of the presentations at the symposium. Instead, the symposium steering committee identified eight key themes that emerged from the lectures, which were addressed in different contexts by different speakers. The focus here is on general principles rather than specifics. These eight themes provide a sharp focus on a few concepts that enable scientists, environmental NGOs, and policy makers to engage more effectively around issues of central importance for biodiversity and ecosystem management.

Beyond The Molecular Frontier

Author : National Research Council
ISBN : 0309168392
Genre : Science
File Size : 57. 70 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 : 20. 24 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.

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