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 : 51. 62 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 : 79. 47 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.

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

Author : Tanmoy Chakraborty
ISBN : 9781351170949
Genre : Science
File Size : 54. 44 MB
Format : PDF, Docs
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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.

Computational And Experimental Chemistry

Author : Tanmoy Chakraborty
ISBN : 9781926895291
Genre : Science
File Size : 49. 28 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.

Evolution

Author : James Alan Shapiro
ISBN : 9780132780933
Genre : Science
File Size : 33. 27 MB
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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.

Theory Of Computation

Author : Dexter C. Kozen
ISBN : 9781846284779
Genre : Computers
File Size : 29. 18 MB
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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.

The Role Of Theory In Advancing 21st Century Biology

Author : National Research Council
ISBN : 030913417X
Genre : Science
File Size : 86. 83 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.

Materials Research To Meet 21st Century Defense Needs

Author : Committee on Materials Research for Defense After Next
ISBN : 9780309087001
Genre : Technology & Engineering
File Size : 38. 57 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.

Pi And The Agm

Author : Jonathan M. Borwein
ISBN : 047131515X
Genre : Mathematics
File Size : 57. 98 MB
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Critical Acclaim for Pi and the AGM: "Fortunately we have the Borwein's beautiful book . . . explores in the first five chapters the glorious world so dear to Ramanujan . . . would be a marvelous text book for a graduate course."--Bulletin of the American Mathematical Society "What am I to say about this quilt of a book? One is reminded of Debussy who, on being asked by his harmony teacher to explain what rules he was following as he improvised at the piano, replied, "Mon plaisir." The authors are cultured mathematicians. They have selected what has amused and intrigued them in the hope that it will do the same for us. Frankly, I cannot think of a more provocative and generous recipe for writing a book . . . (it) is cleanly, even beautifully written, and attractively printed and composed. The book is unique. I cannot think of any other book in print which contains more than a smidgen of the material these authors have included.--SIAM Review "If this subject begins to sound more interesting than it did in the last newspaper article on 130 million digits of Pi, I have partly succeeded. To succeed completely I will have gotten you interested enough to read the delightful and important book by the Borweins."--American Mathematical Monthly "The authors are to be commended for their careful presentation of much of the content of Ramanujan's famous paper, 'Modular Equations and Approximations to Pi'. This material has not heretofore appeared in book form. However, more importantly, Ramanujan provided no proofs for many of the claims that he made, and so the authors provided many of the missing details . . . The Borweins, indeed have helped us find the right roads."--Mathematics of Computation

Theory And Applications Of Computational Chemistry

Author : Clifford Dykstra
ISBN : 9780080456249
Genre : Science
File Size : 39. 80 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

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