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Theoretical and Computational Research in the 21st Century

Theoretical and Computational Research in the 21st Century Author Nazmul Islam
ISBN-10 9781482252743
Release 2014-10-28
Pages 282
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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

Theoretical and Quantum Chemistry at the Dawn of the 21st Century Author Ramon Carbo-Dorca
ISBN-10 177188682X
Release 2018
Pages 720
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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.



Theory and Applications of Computational Chemistry

Theory and Applications of Computational Chemistry Author Clifford Dykstra
ISBN-10 9780080456249
Release 2011-10-13
Pages 1336
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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



The Role of Theory in Advancing 21st Century Biology

The Role of Theory in Advancing 21st Century Biology Author National Research Council
ISBN-10 030913417X
Release 2008-01-22
Pages 208
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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.



Handbook of Research on Computational Science and Engineering Theory and Practice

Handbook of Research on Computational Science and Engineering  Theory and Practice Author Leng, J.
ISBN-10 9781613501177
Release 2011-10-31
Pages 987
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By using computer simulations in research and development, computational science and engineering (CSE) allows empirical inquiry where traditional experimentation and methods of inquiry are difficult, inefficient, or prohibitively expensive. The Handbook of Research on Computational Science and Engineering: Theory and Practice is a reference for interested researchers and decision-makers who want a timely introduction to the possibilities in CSE to advance their ongoing research and applications or to discover new resources and cutting edge developments. Rather than reporting results obtained using CSE models, this comprehensive survey captures the architecture of the cross-disciplinary field, explores the long term implications of technology choices, alerts readers to the hurdles facing CSE, and identifies trends in future development.



Individual based Modeling and Ecology

Individual based Modeling and Ecology Author Volker Grimm
ISBN-10 9781400850624
Release 2013-11-28
Pages 448
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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.



Theoretical and Technological Advancements in Nanotechnology and Molecular Computation Interdisciplinary Gains

Theoretical and Technological Advancements in Nanotechnology and Molecular Computation  Interdisciplinary Gains Author MacLennan, Bruce
ISBN-10 9781609601881
Release 2010-11-30
Pages 392
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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.



Computational and Experimental Chemistry

Computational and Experimental Chemistry Author Tanmoy Chakraborty
ISBN-10 9781926895291
Release 2013-09-24
Pages 355
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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.



Evolution

Evolution Author James Alan Shapiro
ISBN-10 9780132780933
Release 2011
Pages 253
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James A. Shapiro proposes an important new paradigm for understanding biological evolution, the core organizing principle of biology. Shapiro introduces crucial new molecular evidence that tests the conventional scientific view of evolution based on the neo-Darwinian synthesis, shows why this view is inadequate to today's evidence, and presents a compelling alternative view of the evolutionary process that reflects the shift in life sciences towards a more information- and systems-based approach in Evolution: A View from the 21st Century. Shapiro integrates advances in symbiogenesis, epigenetics, and saltationism into a unified approach that views evolutionary change as an active cell process, regulated epigenetically and capable of making rapid large changes by horizontal DNA transfer, inter-specific hybridization, whole genome doubling, symbiogenesis, or massive genome restructuring. Evolution marshals extensive evidence in support of a fundamental reinterpretation of evolutionary processes, including more than 1,100 references to the scientific literature. Shapiro's work will generate extensive discussion throughout the biological community, and may significantly change your own thinking about how life has evolved. It also has major implications for evolutionary computation, information science, and the growing synthesis of the physical and biological sciences.



Twenty First Century Ecosystems

Twenty First Century Ecosystems Author U.S. National Committee for DIVERSITAS
ISBN-10 9780309209014
Release 2011-12-22
Pages 90
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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

Beyond the Molecular Frontier Author National Research Council
ISBN-10 0309168392
Release 2003-03-19
Pages 238
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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

Variable Structure Systems  Towards the 21st Century Author Xinghuo Yu
ISBN-10 9783540456667
Release 2003-07-01
Pages 418
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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

Theoretical and Computational Acoustics 2001 Author Er-Chang Shang
ISBN-10 9812777369
Release 2002
Pages 676
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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)



Theory of Computation

Theory of Computation Author Dexter C. Kozen
ISBN-10 9781846284779
Release 2006-09-19
Pages 418
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This textbook is uniquely written with dual purpose. It cover cores material in the foundations of computing for graduate students in computer science and also provides an introduction to some more advanced topics for those intending further study in the area. This innovative text focuses primarily on computational complexity theory: the classification of computational problems in terms of their inherent complexity. The book contains an invaluable collection of lectures for first-year graduates on the theory of computation. Topics and features include more than 40 lectures for first year graduate students, and a dozen homework sets and exercises.



Education in Nanoscience and Engineering

Education in Nanoscience and Engineering Author
ISBN-10 STANFORD:36105123547858
Release 2006
Pages 173
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Education in Nanoscience and Engineering has been writing in one form or another for most of life. You can find so many inspiration from Education in Nanoscience and Engineering also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Education in Nanoscience and Engineering book for free.



Theoretical and Experimental DNA Computation

Theoretical and Experimental DNA Computation Author Martyn Amos
ISBN-10 3540657738
Release 2005-06-23
Pages 173
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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.



Computational Social Psychology

Computational Social Psychology Author Robin R. Vallacher
ISBN-10 9781351701686
Release 2017-05-25
Pages 398
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Computational Social Psychology showcases a new approach to social psychology that enables theorists and researchers to specify social psychological processes in terms of formal rules that can be implemented and tested using the power of high speed computing technology and sophisticated software. This approach allows for previously infeasible investigations of the multi-dimensional nature of human experience as it unfolds in accordance with different temporal patterns on different timescales. In effect, the computational approach represents a rediscovery of the themes and ambitions that launched the field over a century ago. The book brings together social psychologists with varying topical interests who are taking the lead in this redirection of the field. Many present formal models that are implemented in computer simulations to test basic assumptions and investigate the emergence of higher-order properties; others develop models to fit the real-time evolution of people’s inner states, overt behavior, and social interactions. Collectively, the contributions illustrate how the methods and tools of the computational approach can investigate, and transform, the diverse landscape of social psychology.