Download or read book Chemistry at the Frontier with Physics and Computer Science written by Sergio Rampino and published by Elsevier. This book was released on 2022-05-16 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution). Drawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields. Combines a ‘big picture’ overview of chemistry as it relates to physics and computer science, including detailed guidance on tackling chemistry problems from both theoretical and computational perspectives Treats nuclear dynamics and electronic structure on the same footing in discussions of the Born-Oppenheimer approximation Includes examples of scientific programming in modern Fortran for problems related to the modeling of chemical reaction dynamics and the analysis of chemical bonding

Download or read book Computer Meets Theoretical Physics written by Giovanni Battimelli and published by Springer Nature. This book was released on 2020-06-17 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a vivid account of the early history of molecular simulation, a new frontier for our understanding of matter that was opened when the demands of theoretical physicists were met by the availability of the modern computers. Since their inception, electronic computers have enormously increased their performance, thus making possible the unprecedented technological revolution that characterizes our present times. This obvious technological advancement has brought with it a silent scientific revolution in the practice of theoretical physics. In particular, in the physics of matter it has opened up a direct route from the microscopic physical laws to observable phenomena. One can now study the time evolution of systems composed of millions of molecules, and simulate the behaviour of macroscopic materials and actually predict their properties. Molecular simulation has provided a new theoretical and conceptual tool that physicists could only dream of when the foundations of statistical mechanics were laid. Molecular simulation has undergone impressive development, both in the size of the scientific community involved and in the range and scope of its applications. It has become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences. Yet these developments remain largely unknown outside the inner circles of practitioners, and they have so far never been described for a wider public. The main objective of this book is therefore to offer a reasonably comprehensive reconstruction of the early history of molecular simulation addressed to an audience of both scientists and interested non-scientists, describing the scientific and personal trajectories of the main protagonists and discussing the deep conceptual innovations that their work produced.

Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Frontiers in Chemistry Rising Stars written by Steve Suib and published by Frontiers Media SA. This book was released on 2020-04-17 with total page 910 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Frontiers in Chemistry Editorial Office team are delighted to present the inaugural “Frontiers in Chemistry: Rising Stars” article collection, showcasing the high-quality work of internationally recognized researchers in the early stages of their independent careers. All Rising Star researchers featured within this collection were individually nominated by the Journal’s Chief Editors in recognition of their potential to influence the future directions in their respective fields. The work presented here highlights the diversity of research performed across the entire breadth of the chemical sciences, and presents advances in theory, experiment and methodology with applications to compelling problems. This Editorial features the corresponding author(s) of each paper published within this important collection, ordered by section alphabetically, highlighting them as the great researchers of the future. The Frontiers in Chemistry Editorial Office team would like to thank each researcher who contributed their work to this collection. We would also like to personally thank our Chief Editors for their exemplary leadership of this article collection; their strong support and passion for this important, community-driven collection has ensured its success and global impact. Laurent Mathey, PhD Journal Development Manager

Download or read book Designing the Molecular World written by Philip Ball and published by Princeton University Press. This book was released on 1996-12 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular chemistry.

Download or read book Science at the Frontier written by National Academy of Sciences and published by National Academies Press. This book was released on 1992-02-01 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: Science at the Frontier takes you on a journey through the minds of some of the nation's leading young scientists as they explore the most exciting areas of discovery today. Based on the second Frontiers of Science symposium sponsored by the National Academy of Sciences, this book describes recent accomplishments and new directions in ten basic fields, represented by outstanding scientists convening to discuss their research. It captures the excitement and personal quality of these exchanges, sometimes pointing to surprising connections spanning the boundaries of traditional disciplines, while providing a context for the reader that explains the basic scientific framework for the fields under discussion. The volume explores: New modifications to scientific theory as geologists probe deep inside the earth and astrophysicists reach to the limits of the observable universe for answers to some of nature's most fundamental and vexing questions. The influence of research in smog formation on the public debate about how to effectively control air pollution. The increasing use of computer modeling in science, from describing the evolution of cellular automata to revealing the workings of the human brain via neural networks. The rise of dynamical systems (the study of chaotic behavior in nature) to a full-fledged science. The search to understand the regulation of gene activity and the many biological problems-such as the onset of cancer-to which it applies. Recent progress in the quest to transform what we know about photosynthesis into functional, efficient systems to tap the sun's energy. Current developments in magnetic resonance imaging and its promise for new breakthroughs in medical diagnosis. Throughout this work the reader is witness to scientific discovery and debate centered on such common concerns as the dramatic and transforming effect of computers on scientists' thinking and research; the development of more cross-disciplinary perspectives; and the very nature of the scientific enterprise itself-what it is to be part of it, and its significance for society. Science at the Frontier is must reading for informed lay readers, scientists interested in fields other than their own, and science students considering a future specialization.

Download or read book Chemistry by Computer written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 233 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right. Its practitioners, computational chemists, are neither chemists who dabble in computing nor programmers who have an interest in chemistry, but computa tional scientists whose aim is to solve a wide range of chemical problems using modern computing machines. This book gives a broad overview of the methods and techniques employed by the computational chemist and of the wide range of problems to which he is applying them. It is divided into three parts. The first part records the basics of chemistry and of computational science that are essential to an understanding of the methods of computational chemistry. These methods are described in the second part of the book. In the third part, a survey is given of some areas in which the techniques of computational chemistry are being applied. As a result of the limited space available in a single volume, the areas covered are necessarily selective. Nevertheless, a sufficiently wide range of applications are described to provide the reader with a balanced overview of the many problems being attacked by computational studies in chemistry.

Download or read book Frontiers in Computational Chemistry written by Zaheer Ul-Haq and published by Bentham Science Publishers. This book was released on 2017-02-22 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.

Download or read book European Science and Technology Policy written by Henri Delanghe and published by Edward Elgar Publishing. This book was released on 2011-01-01 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: This title is about the most important concept underpinning current European Union research policy. It focuses on the notion of the European Research Area, a European 'internal market' for research, whose achievement will become the main objective of EU research policy once the Lisbon Treaty enters into force.

Download or read book The Fiscal Year 2012 written by United States. Congress. House. Committee on Energy and Commerce. Subcommittee on Energy and Power and published by . This book was released on 2011 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Annual Report for Fiscal Year written by National Science Foundation (U.S.) and published by . This book was released on 1988 with total page 84 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Surface Water Records of Georgia written by and published by . This book was released on 1979 with total page 2152 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book National Science Foundation Authorization written by United States. Congress. Senate. Committee on Commerce, Science, and Transportation. Subcommittee on Science, Technology, and Space and published by . This book was released on 1981 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Scientific Bulletin written by and published by . This book was released on 1985 with total page 674 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book ONR Far East Scientific Bulletin written by and published by . This book was released on with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book University Curricula in the Marine Sciences and Related Fields written by and published by . This book was released on 1988 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book The Future of Computing Performance written by National Research Council and published by National Academies Press. This book was released on 2011-04-21 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt: The end of dramatic exponential growth in single-processor performance marks the end of the dominance of the single microprocessor in computing. The era of sequential computing must give way to a new era in which parallelism is at the forefront. Although important scientific and engineering challenges lie ahead, this is an opportune time for innovation in programming systems and computing architectures. We have already begun to see diversity in computer designs to optimize for such considerations as power and throughput. The next generation of discoveries is likely to require advances at both the hardware and software levels of computing systems. There is no guarantee that we can make parallel computing as common and easy to use as yesterday's sequential single-processor computer systems, but unless we aggressively pursue efforts suggested by the recommendations in this book, it will be "game over" for growth in computing performance. If parallel programming and related software efforts fail to become widespread, the development of exciting new applications that drive the computer industry will stall; if such innovation stalls, many other parts of the economy will follow suit. The Future of Computing Performance describes the factors that have led to the future limitations on growth for single processors that are based on complementary metal oxide semiconductor (CMOS) technology. It explores challenges inherent in parallel computing and architecture, including ever-increasing power consumption and the escalated requirements for heat dissipation. The book delineates a research, practice, and education agenda to help overcome these challenges. The Future of Computing Performance will guide researchers, manufacturers, and information technology professionals in the right direction for sustainable growth in computer performance, so that we may all enjoy the next level of benefits to society.