Chemistry at the Frontier with Physics and Computer Science
Chemistry at the Frontier with Physics and Computer Science

Author: Sergio Rampino

Publisher: Elsevier

Published: 2022-05-16

Total Pages: 296

ISBN-13: 0323908667

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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

Frontiers in Chemistry: Rising Stars
Frontiers in Chemistry: Rising Stars

Author: Steve Suib

Publisher: Frontiers Media SA

Published: 2020-04-17

Total Pages: 910

ISBN-13: 2889635805

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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

Science at the Frontier
Science at the Frontier

Author: National Academy of Sciences

Publisher: National Academies Press

Published: 1992-02-01

Total Pages: 286

ISBN-13: 0309045924

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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.

Beyond the Molecular Frontier
Beyond the Molecular Frontier

Author: National Research Council

Publisher: National Academies Press

Published: 2003-03-19

Total Pages: 238

ISBN-13: 0309168392

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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.

Computer Meets Theoretical Physics
Computer Meets Theoretical Physics

Author: Giovanni Battimelli

Publisher: Springer Nature

Published: 2020-06-17

Total Pages: 214

ISBN-13: 3030393992

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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.

The Demon in the Machine
The Demon in the Machine

Author: Paul Davies

Publisher: Penguin UK

Published: 2019-01-31

Total Pages: 297

ISBN-13: 0241309603

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'A gripping new drama in science ... if you want to understand how the concept of life is changing, read this' Professor Andrew Briggs, University of Oxford When Darwin set out to explain the origin of species, he made no attempt to answer the deeper question: what is life? For generations, scientists have struggled to make sense of this fundamental question. Life really does look like magic: even a humble bacterium accomplishes things so dazzling that no human engineer can match it. And yet, huge advances in molecular biology over the past few decades have served only to deepen the mystery. So can life be explained by known physics and chemistry, or do we need something fundamentally new? In this penetrating and wide-ranging new analysis, world-renowned physicist and science communicator Paul Davies searches for answers in a field so new and fast-moving that it lacks a name, a domain where computing, chemistry, quantum physics and nanotechnology intersect. At the heart of these diverse fields, Davies explains, is the concept of information: a quantity with the power to unify biology with physics, transform technology and medicine, and even to illuminate the age-old question of whether we are alone in the universe. From life's murky origins to the microscopic engines that run the cells of our bodies, The Demon in the Machine is a breath-taking journey across the landscape of physics, biology, logic and computing. Weaving together cancer and consciousness, two-headed worms and bird navigation, Davies reveals how biological organisms garner and process information to conjure order out of chaos, opening a window on the secret of life itself.

Why String Theory?
Why String Theory?

Author: Joseph Conlon

Publisher: CRC Press

Published: 2016-08-19

Total Pages: 256

ISBN-13: 1482242494

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Physics World's 'Book of the Year' for 2016 An Entertaining and Enlightening Guide to the Who, What, and Why of String Theory, now also available in an updated reflowable electronic format compatible with mobile devices and e-readers. During the last 50 years, numerous physicists have tried to unravel the secrets of string theory. Yet why do these scientists work on a theory lacking experimental confirmation? Why String Theory? provides the answer, offering a highly readable and accessible panorama of the who, what, and why of this large aspect of modern theoretical physics. The author, a theoretical physics professor at the University of Oxford and a leading string theorist, explains what string theory is and where it originated. He describes how string theory fits into physics and why so many physicists and mathematicians find it appealing when working on topics from M-theory to monsters and from cosmology to superconductors.

Frontiers in Computational Chemistry
Frontiers in Computational Chemistry

Author: Zaheer Ul-Haq

Publisher: Bentham Science Publishers

Published: 2017-02-22

Total Pages: 372

ISBN-13: 1681081679

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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.

Frontiers in Chemical Engineering
Frontiers in Chemical Engineering

Author: National Research Council

Publisher: National Academies Press

Published: 1988-02-01

Total Pages: 236

ISBN-13: 030903793X

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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.