Chemistry At The Frontier With Physics And Computer Science

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Chemistry at the Frontier with Physics and Computer Science

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Author : Sergio Rampino
Publisher : Elsevier
ISBN 13 : 0323908667
Total Pages : 296 pages
Book Rating : 4.3/5 (239 download)

Book Synopsis Chemistry at the Frontier with Physics and Computer Science by : Sergio Rampino

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

Computer Meets Theoretical Physics

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Author : Giovanni Battimelli
Publisher : Springer Nature
ISBN 13 : 3030393992
Total Pages : 214 pages
Book Rating : 4.0/5 (33 download)

Book Synopsis Computer Meets Theoretical Physics by : Giovanni Battimelli

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.

Beyond the Molecular Frontier

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Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309168392
Total Pages : 238 pages
Book Rating : 4.3/5 (91 download)

Book Synopsis Beyond the Molecular Frontier by : National Research Council

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.

Science at the Frontier

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Author : National Academy of Sciences
Publisher : National Academies Press
ISBN 13 : 0309045924
Total Pages : 286 pages
Book Rating : 4.3/5 (9 download)

Book Synopsis Science at the Frontier by : National Academy of Sciences

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.

Frontiers in Chemistry: Rising Stars

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Author : Steve Suib
Publisher : Frontiers Media SA
ISBN 13 : 2889635805
Total Pages : 910 pages
Book Rating : 4.8/5 (896 download)

Book Synopsis Frontiers in Chemistry: Rising Stars by : Steve Suib

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

Designing the Molecular World

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Author : Philip Ball
Publisher : Princeton University Press
ISBN 13 : 9780691029009
Total Pages : 404 pages
Book Rating : 4.0/5 (29 download)

Book Synopsis Designing the Molecular World by : Philip Ball

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.

Chemistry by Computer

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Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 1461321379
Total Pages : 233 pages
Book Rating : 4.4/5 (613 download)

Book Synopsis Chemistry by Computer by : Stephen Wilson

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.

Frontiers in Computational Chemistry

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Author : Zaheer Ul-Haq
Publisher : Bentham Science Publishers
ISBN 13 : 1681081679
Total Pages : 372 pages
Book Rating : 4.6/5 (81 download)

Book Synopsis Frontiers in Computational Chemistry by : Zaheer Ul-Haq

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.

Computational Science and Its Applications – ICCSA 2019

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Author : Sanjay Misra
Publisher : Springer
ISBN 13 : 3030243117
Total Pages : 590 pages
Book Rating : 4.0/5 (32 download)

Book Synopsis Computational Science and Its Applications – ICCSA 2019 by : Sanjay Misra

Download or read book Computational Science and Its Applications – ICCSA 2019 written by Sanjay Misra and published by Springer. This book was released on 2019-06-28 with total page 590 pages. Available in PDF, EPUB and Kindle. Book excerpt: The six volumes LNCS 11619-11624 constitute the refereed proceedings of the 19th International Conference on Computational Science and Its Applications, ICCSA 2019, held in Saint Petersburg, Russia, in July 2019. The 64 full papers, 10 short papers and 259 workshop papers presented were carefully reviewed and selected form numerous submissions. The 64 full papers are organized in the following five general tracks: computational methods, algorithms and scientific applications; high performance computing and networks; geometric modeling, graphics and visualization; advanced and emerging applications; and information systems and technologies. The 259 workshop papers were presented at 33 workshops in various areas of computational sciences, ranging from computational science technologies to specific areas of computational sciences, such as software engineering, security, artificial intelligence and blockchain technologies.

Science in the Age of Computer Simulation

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Author : Eric Winsberg
Publisher : University of Chicago Press
ISBN 13 : 0226902056
Total Pages : 166 pages
Book Rating : 4.2/5 (269 download)

Book Synopsis Science in the Age of Computer Simulation by : Eric Winsberg

Download or read book Science in the Age of Computer Simulation written by Eric Winsberg and published by University of Chicago Press. This book was released on 2010-10-15 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation was first pioneered as a scientific tool in meteorology and nuclear physics in the period following World War II, but it has grown rapidly to become indispensible in a wide variety of scientific disciplines, including astrophysics, high-energy physics, climate science, engineering, ecology, and economics. Digital computer simulation helps study phenomena of great complexity, but how much do we know about the limits and possibilities of this new scientific practice? How do simulations compare to traditional experiments? And are they reliable? Eric Winsberg seeks to answer these questions in Science in the Age of Computer Simulation. Scrutinizing these issue with a philosophical lens, Winsberg explores the impact of simulation on such issues as the nature of scientific evidence; the role of values in science; the nature and role of fictions in science; and the relationship between simulation and experiment, theories and data, and theories at different levels of description. Science in the Age of Computer Simulation will transform many of the core issues in philosophy of science, as well as our basic understanding of the role of the digital computer in the sciences.

The Fiscal Year 2012

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Author : United States. Congress. House. Committee on Energy and Commerce. Subcommittee on Energy and Power
Publisher :
ISBN 13 :
Total Pages : 208 pages
Book Rating : 4.:/5 (319 download)

Book Synopsis The Fiscal Year 2012 by : United States. Congress. House. Committee on Energy and Commerce. Subcommittee on Energy and Power

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:

Annual Report for Fiscal Year ...

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Author : National Science Foundation (U.S.)
Publisher :
ISBN 13 :
Total Pages : 84 pages
Book Rating : 4.:/5 (31 download)

Book Synopsis Annual Report for Fiscal Year ... by : National Science Foundation (U.S.)

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:

Frontiers in Chemical Engineering

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Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 030903793X
Total Pages : 236 pages
Book Rating : 4.3/5 (9 download)

Book Synopsis Frontiers in Chemical Engineering by : National Research Council

Download or read book Frontiers in Chemical Engineering written by National Research Council and published by National Academies Press. This book was released on 1988-02-01 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the next 10 to 15 years, chemical engineers have the potential to affect every aspect of American life and promote the scientific and industrial leadership of the United States. Frontiers in Chemical Engineering explores the opportunities available and gives a blueprint for turning a multitude of promising visions into realities. It also examines the likely changes in how chemical engineers will be educated and take their place in the profession, and presents new research opportunities.

Computational Science and Its Applications - ICCSA 2010

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Author : David Taniar
Publisher : Springer Science & Business Media
ISBN 13 : 3642121888
Total Pages : 558 pages
Book Rating : 4.6/5 (421 download)

Book Synopsis Computational Science and Its Applications - ICCSA 2010 by : David Taniar

Download or read book Computational Science and Its Applications - ICCSA 2010 written by David Taniar and published by Springer Science & Business Media. This book was released on 2010-03-16 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: The four-volume set LNCS 6016 - 6019 constitutes the refereed proceedings of the International Conference on Computational Science and Its Applications, ICCSA 2010, held in Fukuoka, Japan, in March 2010. The four volumes contain papers presenting a wealth of original research results in the field of computational science, from foundational issues in computer science and mathematics to advanced applications in virtually all sciences making use of computational techniques. The topics of the fully refereed papers are structured according to the five major conference themes: computational methods, algorithms and scientific application, high performance computing and networks, geometric modelling, graphics and visualization, advanced and emerging applications, and information systems and technologies. Moreover, submissions from more than 30 special sessions and workshops contribute to this publication. These cover These cover topics such as geographical analysis, urban modeling, spatial statistics, wireless and ad hoc networking, logical, scientific and computational aspects of pulse phenomena in transitions, high-performance computing and information visualization, sensor network and its applications, molecular simulations structures and processes, collective evolutionary systems, software engineering processes and applications, molecular simulations structures and processes, internet communication security, security and privacy in pervasive computing environments, and mobile communications.

Surface Water Records of Georgia

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Author :
Publisher :
ISBN 13 :
Total Pages : 2152 pages
Book Rating : 4.2/5 (141 download)

Book Synopsis Surface Water Records of Georgia by :

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:

National Science Foundation Authorization

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Author : United States. Congress. Senate. Committee on Commerce, Science, and Transportation. Subcommittee on Science, Technology, and Space
Publisher :
ISBN 13 :
Total Pages : 206 pages
Book Rating : 4.F/5 ( download)

Book Synopsis National Science Foundation Authorization by : United States. Congress. Senate. Committee on Commerce, Science, and Transportation. Subcommittee on Science, Technology, and Space

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:

Scientific Bulletin

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Author :
Publisher :
ISBN 13 :
Total Pages : 674 pages
Book Rating : 4.:/5 (31 download)

Book Synopsis Scientific Bulletin by :

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: