Complete Guide To The Fragment Molecular Orbital Method In Gamess: From One Atom To A Million, At Your Service
Complete Guide To The Fragment Molecular Orbital Method In Gamess: From One Atom To A Million, At Your Service

Author: Dmitri G Fedorov

Publisher: World Scientific

Published: 2023-02-17

Total Pages: 326

ISBN-13: 9811263647

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The fragment molecular orbital (FMO) method is a fast linear-scaling quantum-mechanical method employed by chemists and physicists all over the world. It provides a wealth of properties of fragments from quantum-chemical calculations, a bottomless treasure pit for data mining and machine learning. However, there is no user-friendly description of its usage in the widely employed quantum-chemical open-source software GAMESS, nor is there any book covering the usage of GAMESS in general. This leaves very many interested users to their own devices to get through a variety of problems with very cryptic descriptions of keywords in the program manual and no guide whatsoever as to what options should be set for particular scientific tasks. This book is the panacea to many frustrations.The main focus of the book is to build a solid bridge connecting FMO users to GAMESS, by giving a helpful introduction of various FMO methods as needed for particular problems found in computational chemistry, and describing in detail how to do these simulations and understand the results from the output of the program. The book also covers parallelization strategies for attaining high parallel efficiency in massively parallel computations, and provides means to analyze performance and design a solution for overcoming performance bottlenecks. A special section is devoted to dealing with problems in executing GAMESS, arising from computational environment and user errors. Finally, 14 carefully selected types of applications are discussed in detail, describing the input keywords and explaining where to find the main results in the text-based output.

Complete Guide to the Fragment Molecular Orbital Method in Gamess: From One Atom to a Million, at Your Service
Complete Guide to the Fragment Molecular Orbital Method in Gamess: From One Atom to a Million, at Your Service

Author: Dmitri G Fedorov

Publisher:

Published: 2023-01-29

Total Pages: 0

ISBN-13: 9789811263620

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The fragment molecular orbital (FMO) method is a fast linear-scaling quantum-mechanical method employed by chemists and physicists all over the world. It provides a wealth of properties of fragments from quantum-chemical calculations, a bottomless treasure pit for data mining and machine learning. However, there is no user-friendly description of its usage in the widely employed quantum-chemical open-source software GAMESS, nor is there any book covering the usage of GAMESS in general. This leaves very many interested users to their own devices to get through a variety of problems with very cryptic descriptions of keywords in the program manual and no guide whatsoever as to what options should be set for particular scientific tasks. This book is the panacea to many frustrations.The main focus of the book is to build a solid bridge connecting FMO users to GAMESS, by giving a helpful introduction of various FMO methods as needed for particular problems found in computational chemistry, and describing in detail how to do these simulations and understand the results from the output of the program. The book also covers parallelization strategies for attaining high parallel efficiency in massively parallel computations, and provides means to analyze performance and design a solution for overcoming performance bottlenecks. A special section is devoted to dealing with problems in executing GAMESS, arising from computational environment and user errors. Finally, 14 carefully selected types of applications are discussed in detail, describing the input keywords and explaining where to find the main results in the text-based output.

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

Author: Mark S. Gordon

Publisher: John Wiley & Sons

Published: 2017-10-23

Total Pages: 376

ISBN-13: 1119129249

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Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.

Programming Massively Parallel Processors
Programming Massively Parallel Processors

Author: David B. Kirk

Publisher: Newnes

Published: 2012-12-31

Total Pages: 519

ISBN-13: 0123914183

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Programming Massively Parallel Processors: A Hands-on Approach, Second Edition, teaches students how to program massively parallel processors. It offers a detailed discussion of various techniques for constructing parallel programs. Case studies are used to demonstrate the development process, which begins with computational thinking and ends with effective and efficient parallel programs. This guide shows both student and professional alike the basic concepts of parallel programming and GPU architecture. Topics of performance, floating-point format, parallel patterns, and dynamic parallelism are covered in depth. This revised edition contains more parallel programming examples, commonly-used libraries such as Thrust, and explanations of the latest tools. It also provides new coverage of CUDA 5.0, improved performance, enhanced development tools, increased hardware support, and more; increased coverage of related technology, OpenCL and new material on algorithm patterns, GPU clusters, host programming, and data parallelism; and two new case studies (on MRI reconstruction and molecular visualization) that explore the latest applications of CUDA and GPUs for scientific research and high-performance computing. This book should be a valuable resource for advanced students, software engineers, programmers, and hardware engineers. - New coverage of CUDA 5.0, improved performance, enhanced development tools, increased hardware support, and more - Increased coverage of related technology, OpenCL and new material on algorithm patterns, GPU clusters, host programming, and data parallelism - Two new case studies (on MRI reconstruction and molecular visualization) explore the latest applications of CUDA and GPUs for scientific research and high-performance computing

The Strange Story of the Quantum
The Strange Story of the Quantum

Author: Banesh Hoffmann

Publisher: Courier Corporation

Published: 1959-01-01

Total Pages: 305

ISBN-13: 0486205185

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This timeless exploration of the work of the great physicists of the early 20th century employs analogies, examples, and imaginative insights rather than computations to explain the dramatic impact of quantum physics on classical theory. Topics include Pauli's exclusion principle, Schroedinger's wave equation, Heisenberg's uncertainty principle, and many other concepts. 1959 edition.

Physics for Scientists and Engineers
Physics for Scientists and Engineers

Author: Raymond Serway

Publisher: Cengage Learning

Published: 2013-01-01

Total Pages: 1344

ISBN-13: 9781133953951

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As a market leader, PHYSICS FOR SCIENTISTS AND ENGINEERS is one of the most powerful brands in the physics market. While preserving concise language, state-of-the-art educational pedagogy, and top-notch worked examples, the Ninth Edition highlights the Analysis Model approach to problem-solving, including brand-new Analysis Model Tutorials, written by text co-author John Jewett, and available in Enhanced WebAssign. The Analysis Model approach lays out a standard set of situations that appear in most physics problems, and serves as a bridge to help students identify the correct fundamental principle--and then the equation--to utilize in solving that problem. The unified art program and the carefully thought out problem sets also enhance the thoughtful instruction for which Raymond A. Serway and John W. Jewett, Jr. earned their reputations. The Ninth Edition of PHYSICS FOR SCIENTISTS AND ENGINEERS continues to be accompanied by Enhanced WebAssign in the most integrated text-technology offering available today. Important Notice: Media content referenced within the product description or the product text may not be available in the ebook version.

From Chemical Topology to Three-Dimensional Geometry
From Chemical Topology to Three-Dimensional Geometry

Author: Alexandru T. Balaban

Publisher: Springer Science & Business Media

Published: 2006-04-11

Total Pages: 436

ISBN-13: 0306469073

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Even high-speed supercomputers cannot easily convert traditional two-dimensional databases from chemical topology into the three-dimensional ones demanded by today's chemists, particularly those working in drug design. This fascinating volume resolves this problem by positing mathematical and topological models which greatly expand the capabilities of chemical graph theory. The authors examine QSAR and molecular similarity studies, the relationship between the sequence of amino acids and the less familiar secondary and tertiary protein structures, and new topological methods.

The Disappearing Spoon
The Disappearing Spoon

Author: Sam Kean

Publisher: Little, Brown

Published: 2010-07-12

Total Pages: 333

ISBN-13: 0316089087

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From New York Times bestselling author Sam Kean comes incredible stories of science, history, finance, mythology, the arts, medicine, and more, as told by the Periodic Table. Why did Gandhi hate iodine (I, 53)? How did radium (Ra, 88) nearly ruin Marie Curie's reputation? And why is gallium (Ga, 31) the go-to element for laboratory pranksters? The Periodic Table is a crowning scientific achievement, but it's also a treasure trove of adventure, betrayal, and obsession. These fascinating tales follow every element on the table as they play out their parts in human history, and in the lives of the (frequently) mad scientists who discovered them. The Disappearing Spoon masterfully fuses science with the classic lore of invention, investigation, and discovery -- from the Big Bang through the end of time. Though solid at room temperature, gallium is a moldable metal that melts at 84 degrees Fahrenheit. A classic science prank is to mold gallium spoons, serve them with tea, and watch guests recoil as their utensils disappear.

A Framework for K-12 Science Education
A Framework for K-12 Science Education

Author: National Research Council

Publisher: National Academies Press

Published: 2012-02-28

Total Pages: 400

ISBN-13: 0309214459

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Science, engineering, and technology permeate nearly every facet of modern life and hold the key to solving many of humanity's most pressing current and future challenges. The United States' position in the global economy is declining, in part because U.S. workers lack fundamental knowledge in these fields. To address the critical issues of U.S. competitiveness and to better prepare the workforce, A Framework for K-12 Science Education proposes a new approach to K-12 science education that will capture students' interest and provide them with the necessary foundational knowledge in the field. A Framework for K-12 Science Education outlines a broad set of expectations for students in science and engineering in grades K-12. These expectations will inform the development of new standards for K-12 science education and, subsequently, revisions to curriculum, instruction, assessment, and professional development for educators. This book identifies three dimensions that convey the core ideas and practices around which science and engineering education in these grades should be built. These three dimensions are: crosscutting concepts that unify the study of science through their common application across science and engineering; scientific and engineering practices; and disciplinary core ideas in the physical sciences, life sciences, and earth and space sciences and for engineering, technology, and the applications of science. The overarching goal is for all high school graduates to have sufficient knowledge of science and engineering to engage in public discussions on science-related issues, be careful consumers of scientific and technical information, and enter the careers of their choice. A Framework for K-12 Science Education is the first step in a process that can inform state-level decisions and achieve a research-grounded basis for improving science instruction and learning across the country. The book will guide standards developers, teachers, curriculum designers, assessment developers, state and district science administrators, and educators who teach science in informal environments.

Ethics Of Chemistry: From Poison Gas To Climate Engineering
Ethics Of Chemistry: From Poison Gas To Climate Engineering

Author: Joachim Schummer

Publisher: World Scientific

Published: 2021-02-08

Total Pages: 568

ISBN-13: 9811233551

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'Overall, this collection of case studies provides an outstanding starting point for understanding the ethics of chemistry. It is an extremely important contribution to the study of chemical ethics … Ethics of Chemistry is a key resource for educators interested in integrating ethics instruction into their chemistry curricula … an important foundation for equipping students with the moral judgement and analytical skills necessary to contend with the ethical issues they are likely to face in their professional lives.'Nature Chemistry'… the book offers a general introduction to many relevant topics concerning the values, responsibilities, and judgements in (and of) chemistry. The volume could be helpful for university students and teachers or even general readers interested in the ethics of chemistry.' [Read Full Review]José Ramón Bertomeu-SánchezAmbixAlthough chemistry has been the target of numerous public moral debates for over a century, there is still no academic field of ethics of chemistry to develop an ethically balanced view of the discipline. And while ethics courses are increasingly demanded for science and engineering students in many countries, chemistry is still lagging behind because of a lack of appropriate teaching material. This volume fills both gaps by establishing the scope of ethics of chemistry and providing a cased-based approach to teaching, thereby also narrating a cultural history of chemistry.From poison gas in WWI to climate engineering of the future, this volume covers the most important historical cases of chemistry. It draws lesson from major disasters of the past, such as in Bhopal and Love Canal, or from thalidomide, Agent Orange, and DDT. It further introduces to ethical arguments pro and con by discussing issues about bisphenol-A, polyvinyl chloride, and rare earth elements; as well as of contested chemical projects such as human enhancement, the creation of artificial life, and patents on human DNA. Moreover, it illustrates chemical engagements in preventing hazards, from the prediction of ozone depletion, to Green Chemistry, and research in recycling, industrial substance substitution, and clean-up. Students also learn about codes of conduct and chemical regulations.An international team of experts narrate the historical cases and analyse their ethical dimensions. All cases are suitable for undergraduate teaching, either in classes of ethics, history of chemistry, or in chemistry classes proper.