Complete Guide To The Fragment Molecular Orbital Method In Gamess From One Atom To A Million At Your Service
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Complete Guide To The Fragment Molecular Orbital Method In Gamess From One Atom To A Million At Your Service
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Author : Dmitri G Fedorov
language : en
Publisher: World Scientific
Release Date : 2023-02-17
Complete Guide To The Fragment Molecular Orbital Method In Gamess From One Atom To A Million At Your Service written by Dmitri G Fedorov and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-17 with Science categories.
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
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Author : Dmitri G Fedorov
language : en
Publisher:
Release Date : 2023-01-29
Complete Guide To The Fragment Molecular Orbital Method In Gamess From One Atom To A Million At Your Service written by Dmitri G Fedorov and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-01-29 with categories.
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
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Author : Mark S. Gordon
language : en
Publisher: John Wiley & Sons
Release Date : 2017-10-23
Fragmentation Toward Accurate Calculations On Complex Molecular Systems written by Mark S. Gordon and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-23 with Science categories.
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.
From Chemical Topology To Three Dimensional Geometry
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Author : Alexandru T. Balaban
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
From Chemical Topology To Three Dimensional Geometry written by Alexandru T. Balaban and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
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 Theory Of Celestial Influence
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Author : Rodney Collin
language : en
Publisher: Lulu.com
Release Date : 2019-01-15
The Theory Of Celestial Influence written by Rodney Collin and has been published by Lulu.com this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-15 with Philosophy categories.
Before Paulo Coelho and Eckhart Tolle came Rodney Collin. A huge 462 page book full of essential knowledge. How To Become Supernatural Man, The Universe and Cosmic Mystery is an exploration of the universe and man's place in it. Rodney Collin examines 20th-century scientific discoveries and traditional esoteric teachings and concludes that the driving force behind everything is neither procreation nor survival, but expansion of awareness. Collin sets out to reconcile the considerable contradictions of the rational and imaginative minds and of the ways we see the external world versus our inner selves. For readers familiar with Gurdjieff's cosmology will here find further examinations of the systems outlined in by Ouspensky in Search of the Miraculous.
Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment
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Author : Kunal Roy
language : en
Publisher: Academic Press
Release Date : 2015-03-03
Understanding The Basics Of Qsar For Applications In Pharmaceutical Sciences And Risk Assessment written by Kunal Roy and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-03-03 with Medical categories.
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment describes the historical evolution of quantitative structure-activity relationship (QSAR) approaches and their fundamental principles. This book includes clear, introductory coverage of the statistical methods applied in QSAR and new QSAR techniques, such as HQSAR and G-QSAR. Containing real-world examples that illustrate important methodologies, this book identifies QSAR as a valuable tool for many different applications, including drug discovery, predictive toxicology and risk assessment. Written in a straightforward and engaging manner, this is the ideal resource for all those looking for general and practical knowledge of QSAR methods. - Includes numerous practical examples related to QSAR methods and applications - Follows the Organization for Economic Co-operation and Development principles for QSAR model development - Discusses related techniques such as structure-based design and the combination of structure- and ligand-based design tools
Converging Technologies For Improving Human Performance
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Author : Mihail C. Roco
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17
Converging Technologies For Improving Human Performance written by Mihail C. Roco and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-17 with Technology & Engineering categories.
M. C. Roco and W.S. Bainbridge In the early decades of the 21st century, concentrated efforts can unify science based on the unity of nature, thereby advancing the combination of nanotechnology, biotechnology, information technology, and new technologies based in cognitive science. With proper attention to ethical issues and societal needs, converging in human abilities, societal technologies could achieve a tremendous improvement outcomes, the nation's productivity, and the quality of life. This is a broad, cross cutting, emerging and timely opportunity of interest to individuals, society and humanity in the long term. The phrase "convergent technologies" refers to the synergistic combination of four major "NBIC" (nano-bio-info-cogno) provinces of science and technology, each of which is currently progressing at a rapid rate: (a) nanoscience and nanotechnology; (b) biotechnology and biomedicine, including genetic engineering; (c) information technology, including advanced computing and communications; (d) cognitive science, including cognitive neuroscience. Timely and Broad Opportunity. Convergence of diverse technologies is based on material unity at the nanoscale and on technology integration from that scale.
Fundamentals Of Geomorphology
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Author : Richard John Huggett
language : en
Publisher: Routledge
Release Date : 2011-03-15
Fundamentals Of Geomorphology written by Richard John Huggett and has been published by Routledge this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-03-15 with Science categories.
This extensively revised, restructured, and updated edition continues to present an engaging and comprehensive introduction to the subject, exploring the world’s landforms from a broad systems perspective. It covers the basics of Earth surface forms and processes, while reflecting on the latest developments in the field. Fundamentals of Geomorphology begins with a consideration of the nature of geomorphology, process and form, history, and geomorphic systems, and moves on to discuss: structure: structural landforms associated with plate tectonics and those associated with volcanoes, impact craters, and folds, faults, and joints process and form: landforms resulting from, or influenced by, the exogenic agencies of weathering, running water, flowing ice and meltwater, ground ice and frost, the wind, and the sea; landforms developed on limestone; and landscape evolution, a discussion of ancient landforms, including palaeosurfaces, stagnant landscape features, and evolutionary aspects of landscape change. This third edition has been fully updated to include a clearer initial explanation of the nature of geomorphology, of land surface process and form, and of land-surface change over different timescales. The text has been restructured to incorporate information on geomorphic materials and processes at more suitable points in the book. Finally, historical geomorphology has been integrated throughout the text to reflect the importance of history in all aspects of geomorphology. Fundamentals of Geomorphology provides a stimulating and innovative perspective on the key topics and debates within the field of geomorphology. Written in an accessible and lively manner, it includes guides to further reading, chapter summaries, and an extensive glossary of key terms. The book is also illustrated throughout with over 200 informative diagrams and attractive photographs, all in colour.
A Universe Of Atoms An Atom In The Universe
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Author : Mark P. Silverman
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-04-08
A Universe Of Atoms An Atom In The Universe written by Mark P. Silverman and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-04-08 with Science categories.
Approximately 10 years have passed since the publication of And Yet 1 It Moves: Strange Systems and Subtle Questions in Physics. During this time, the book has done very well, being received favorably by both readers and reviewers. The exhaustion of the last printing has given me the opportunity to make revisions. The present volume, updated and expanded by three new chapters containing a total of 17 additional essays on a wide range of questions that I have explored in quantum mechanics, nuclear physics, thermodynamics, general relativity, and astrophysics, has been given a new title to re?ect the broad thematic coverage and a new publisher (Springer-Verlag). The Introduction (The Fire Within) that follows, based on the preface to the original edition, explains fully the purpose and content of this book. I wish to note brie?y here, however, that time and the advance of physics have not dulled the scienti?c relevance of any of the essays. This book, like its predecessor, is not intended to be a popularization, a textbook, or a monograph of any ?eld of physics. Rather, it is a p- sonal account of the scienti?c underpinnings, motivations, lessons, and rami?cations of some of the many fundamental physical problems that have engaged me throughout my career to the present. These are essays that anyone with an interest in contemporary physics can read, although it is certainly the case that the more serious the interest, the more meaningful will be the essays.
Human Health And Performance Risks Of Space Exploration Missions
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Author : Jancy C. McPhee
language : en
Publisher: U. S. National Aeronautics & Space Administration
Release Date : 2009
Human Health And Performance Risks Of Space Exploration Missions written by Jancy C. McPhee and has been published by U. S. National Aeronautics & Space Administration this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009 with Biography & Autobiography categories.