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

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Author :
Publisher : World Scientific
ISBN 13 : 9811263647
Total Pages : 326 pages
Book Rating : 4.8/5 (112 download)

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Book Synopsis Complete Guide To The Fragment Molecular Orbital Method In Gamess: From One Atom To A Million, At Your Service by : Dmitri G Fedorov

Download or read book 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 published by World Scientific. This book was released on 2023-02-17 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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

Author :
Publisher :
ISBN 13 : 9789811263620
Total Pages : 0 pages
Book Rating : 4.2/5 (636 download)

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Book Synopsis Complete Guide to the Fragment Molecular Orbital Method in Gamess: From One Atom to a Million, at Your Service by : Dmitri G Fedorov

Download or read book 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 published by . This book was released on 2023-01-29 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 :
Publisher : John Wiley & Sons
ISBN 13 : 1119129249
Total Pages : 376 pages
Book Rating : 4.1/5 (191 download)

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Book Synopsis Fragmentation: Toward Accurate Calculations on Complex Molecular Systems by : Mark S. Gordon

Download or read book Fragmentation: Toward Accurate Calculations on Complex Molecular Systems written by Mark S. Gordon and published by John Wiley & Sons. This book was released on 2017-10-23 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Author :
Publisher : Newnes
ISBN 13 : 0123914183
Total Pages : 519 pages
Book Rating : 4.1/5 (239 download)

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Book Synopsis Programming Massively Parallel Processors by : David B. Kirk

Download or read book Programming Massively Parallel Processors written by David B. Kirk and published by Newnes. This book was released on 2012-12-31 with total page 519 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Author :
Publisher : Courier Corporation
ISBN 13 : 0486205185
Total Pages : 305 pages
Book Rating : 4.4/5 (862 download)

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Book Synopsis The Strange Story of the Quantum by : Banesh Hoffmann

Download or read book The Strange Story of the Quantum written by Banesh Hoffmann and published by Courier Corporation. This book was released on 1959-01-01 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Publisher : Cengage Learning
ISBN 13 : 9781133953951
Total Pages : 1344 pages
Book Rating : 4.9/5 (539 download)

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Book Synopsis Physics for Scientists and Engineers by : Raymond Serway

Download or read book Physics for Scientists and Engineers written by Raymond Serway and published by Cengage Learning. This book was released on 2013-01-01 with total page 1344 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Author :
Publisher : Springer Science & Business Media
ISBN 13 : 0306469073
Total Pages : 436 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis From Chemical Topology to Three-Dimensional Geometry by : Alexandru T. Balaban

Download or read book From Chemical Topology to Three-Dimensional Geometry written by Alexandru T. Balaban and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Author :
Publisher : Little, Brown
ISBN 13 : 0316089087
Total Pages : 333 pages
Book Rating : 4.3/5 (16 download)

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Book Synopsis The Disappearing Spoon by : Sam Kean

Download or read book The Disappearing Spoon written by Sam Kean and published by Little, Brown. This book was released on 2010-07-12 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Author :
Publisher : National Academies Press
ISBN 13 : 0309214459
Total Pages : 400 pages
Book Rating : 4.3/5 (92 download)

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Book Synopsis A Framework for K-12 Science Education by : National Research Council

Download or read book A Framework for K-12 Science Education written by National Research Council and published by National Academies Press. This book was released on 2012-02-28 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Author :
Publisher : World Scientific
ISBN 13 : 9811233551
Total Pages : 568 pages
Book Rating : 4.8/5 (112 download)

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Book Synopsis Ethics Of Chemistry: From Poison Gas To Climate Engineering by : Joachim Schummer

Download or read book Ethics Of Chemistry: From Poison Gas To Climate Engineering written by Joachim Schummer and published by World Scientific. This book was released on 2021-02-08 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: '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.

Quantum Chemistry in the Age of Machine Learning

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Author :
Publisher : Elsevier
ISBN 13 : 0323886043
Total Pages : 702 pages
Book Rating : 4.3/5 (238 download)

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Book Synopsis Quantum Chemistry in the Age of Machine Learning by : Pavlo O. Dral

Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry

Converging Technologies for Improving Human Performance

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Author :
Publisher : Springer
ISBN 13 : 9789401703604
Total Pages : 468 pages
Book Rating : 4.7/5 (36 download)

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Book Synopsis Converging Technologies for Improving Human Performance by : William Sims Bainbridge

Download or read book Converging Technologies for Improving Human Performance written by William Sims Bainbridge and published by Springer. This book was released on 2014-03-14 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Spinoff 2012

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Author :
Publisher : Government Printing Office
ISBN 13 : 9780160916960
Total Pages : 204 pages
Book Rating : 4.9/5 (169 download)

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Book Synopsis Spinoff 2012 by : Daniel Coleman

Download or read book Spinoff 2012 written by Daniel Coleman and published by Government Printing Office. This book was released on 2013-02-06 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt: NP 2012-11-912-HQ. Provides an in-depth look at how NASA's initiatives in aeronautics and space exploration have resulted in beneficial commercial technologies in the fields of health and medicine, transportation, public safety, consumer goods, environmental protection, computer technology and industrial productivity

Practical Aspects of Computational Chemistry

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Publisher : Springer Science & Business Media
ISBN 13 : 9048126878
Total Pages : 468 pages
Book Rating : 4.0/5 (481 download)

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Book Synopsis Practical Aspects of Computational Chemistry by : Jerzy Leszczynski

Download or read book Practical Aspects of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2009-10-03 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

The Theory Of Celestial Influence

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Author :
Publisher : Lulu.com
ISBN 13 : 0244450161
Total Pages : 464 pages
Book Rating : 4.2/5 (444 download)

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Book Synopsis The Theory Of Celestial Influence by : Rodney Collin

Download or read book The Theory Of Celestial Influence written by Rodney Collin and published by Lulu.com. This book was released on 2019-01-15 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

The Hunt for Zero Point

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Author :
Publisher : Crown
ISBN 13 : 0307419436
Total Pages : 305 pages
Book Rating : 4.3/5 (74 download)

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Book Synopsis The Hunt for Zero Point by : Nick Cook

Download or read book The Hunt for Zero Point written by Nick Cook and published by Crown. This book was released on 2007-12-18 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: This riveting work of investigative reporting and history exposes classified government projects to build gravity-defying aircraft--which have an uncanny resemblance to flying saucers. The atomic bomb was not the only project to occupy government scientists in the 1940s. Antigravity technology, originally spearheaded by scientists in Nazi Germany, was another high priority, one that still may be in effect today. Now for the first time, a reporter with an unprecedented access to key sources in the intelligence and military communities reveals suppressed evidence that tells the story of a quest for a discovery that could prove as powerful as the A-bomb. The Hunt for Zero Point explores the scientific speculation that a "zero point" of gravity exists in the universe and can be replicated here on Earth. The pressure to be the first nation to harness gravity is immense, as it means having the ability to build military planes of unlimited speed and range, along with the most deadly weaponry the world has ever seen. The ideal shape for a gravity-defying vehicle happens to be a perfect disk, making antigravity tests a possible explanation for the numerous UFO sightings of the past 50 years. Chronicling the origins of antigravity research in the world's most advanced research facility, which was operated by the Third Reich during World War II, The Hunt for Zero Point traces U.S. involvement in the project, beginning with the recruitment of former Nazi scientists after the war. Drawn from interviews with those involved with the research and who visited labs in Europe and the United States, The Hunt for Zero Point journeys to the heart of the twentieth century's most puzzling unexplained phenomena.

Simulacra and Simulation

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Author :
Publisher : University of Michigan Press
ISBN 13 : 9780472065219
Total Pages : 174 pages
Book Rating : 4.0/5 (652 download)

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Book Synopsis Simulacra and Simulation by : Jean Baudrillard

Download or read book Simulacra and Simulation written by Jean Baudrillard and published by University of Michigan Press. This book was released on 1994 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: Develops a theory of contemporary culture that relies on displacing economic notions of cultural production with notions of cultural expenditure. This book represents an effort to rethink cultural theory from the perspective of a concept of cultural materialism, one that radically redefines postmodern formulations of the body.