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 : 21. 57 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. 60 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 : 31. 89 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.

Mathematical Challenges From Theoretical Computational Chemistry

Author : National Research Council
ISBN : 030917662X
Genre : Mathematics
File Size : 57. 35 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.

Theoretical And Technological Advancements In Nanotechnology And Molecular Computation Interdisciplinary Gains

Author : MacLennan, Bruce
ISBN : 9781609601881
Genre : Computers
File Size : 43. 2 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.

Beyond The Molecular Frontier

Author : National Research Council
ISBN : 0309168392
Genre : Science
File Size : 63. 74 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 Aerosciences In The 21st Century

Author : Manuel D. Salas
ISBN : 9789401009485
Genre : Mathematics
File Size : 25. 94 MB
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Over the last decade, the role of computational simulations in all aspects of aerospace design has steadily increased. However, despite the many advances, the time required for computations is far too long. This book examines new ideas and methodologies that may, in the next twenty years, revolutionize scientific computing. The book specifically looks at trends in algorithm research, human computer interface, network-based computing, surface modeling and grid generation and computer hardware and architecture. The book provides a good overview of the current state-of-the-art and provides guidelines for future research directions. The book is intended for computational scientists active in the field and program managers making strategic research decisions.

Information And Communications

Author : National Research Council
ISBN : 9780309087216
Genre : Computers
File Size : 67. 10 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.

Very Large Scale Computation In The 21st Century

Author : Jill P. Mesirov
ISBN : 0898712793
Genre : Computers
File Size : 73. 44 MB
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This text on very large scale computation in the 21st century covers such topics as: challenges in the natural sciences and physics; chemistry; fluid dynamics; astrophysics; biology; challenges in engineering; challenges in algorithm design; and challenges in system design.

Computational Chemistry

Author : Jerzy Leszczynski
ISBN : 9789812799937
Genre : Science
File Size : 90. 37 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.

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