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Next Generation Quantum Theory Of Atoms In Molecules
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Book Synopsis Next Generation Quantum Theory of Atoms in Molecules by : Samantha Jenkins
Download or read book Next Generation Quantum Theory of Atoms in Molecules written by Samantha Jenkins and published by Springer Nature. This book was released on 2023-07-01 with total page 237 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG-QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure to assess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational chemists/physics/engineers, students (graduate and undergraduate) and chemical/pharmaceutical industry researchers who carry out chemical computations in universities and industries. Where appropriate, Target Learning Outcomes and Further Reading are provided along with a list of the scientific goals to be addressed in addition to a glossary table in the summary sections. Where applicable each chapter concludes by outlining benefits, limitations and suggestions for further investigations. All our NG-QTAIM publications are available as pre-prints in the form of .pdf files along with the corresponding supplementary materials at our BEACON website www.beaconresearch.org.
Book Synopsis Advances in Quantum Chemical Topology Beyond QTAIM by : Juan I. Rodriguez
Download or read book Advances in Quantum Chemical Topology Beyond QTAIM written by Juan I. Rodriguez and published by Elsevier. This book was released on 2022-12-06 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. Provides a contemporary review of the extensions and application of QTAIM methods Compiles all extensions of QTAIM in one place for easy reference Includes a chapter with an Introduction to Quantum Chemistry Presents complex information at a level accessible to those engaged in theoretical/computational chemistry
Book Synopsis The Quantum Theory of Atoms in Molecules by : Chérif F. Matta
Download or read book The Quantum Theory of Atoms in Molecules written by Chérif F. Matta and published by John Wiley & Sons. This book was released on 2007-04-09 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Book Synopsis Atoms in Molecules by : Richard F. W. Bader
Download or read book Atoms in Molecules written by Richard F. W. Bader and published by Oxford University Press. This book was released on 1990 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: The molecular structure hypothesis--the proposition that a molecule is a collection of atoms linked by a network of bonds--provides the principal means of ordering and classifying observations in chemistry. It is not, however, directly related to the physics which govern the motions of atomic nuclei and electrons. This important book develops a theory establishing that molecular structure--with properties predicted and defined by the laws of quantum mechanics--can be explained in terms of underlying physics. As a result, the classification based upon the concept of atoms in molecules is freed from its empirical constraints and the full predictive power of quantum mechanics can be incorporated into the resulting theory--a theory of atoms in molecules. Eminently accessible and readable, this unique book will interest all physical scientists who use the concepts of atoms, bonds, and structure in the interpretation of their work.
Book Synopsis Relativistic Quantum Theory of Atoms and Molecules by : Ian P Grant
Download or read book Relativistic Quantum Theory of Atoms and Molecules written by Ian P Grant and published by Springer Science & Business Media. This book was released on 2007 with total page 832 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.
Book Synopsis Quantum Theory of Atoms, Molecules, and the Solid State by : John Clarke Slater
Download or read book Quantum Theory of Atoms, Molecules, and the Solid State written by John Clarke Slater and published by . This book was released on 1966 with total page 674 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Next Generation Knowledge Machines by : Syed V. Ahamed
Download or read book Next Generation Knowledge Machines written by Syed V. Ahamed and published by Elsevier. This book was released on 2013-09-13 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book delivers the scientific and mathematical basis to treat and process knowledge as a quantifiable and dimensioned entity. It provides the units and measures for the value of information contained in a "body of knowledge" that can be measured, processed, enhanced, communicated and preserved. It provides a basis to evaluate the quantity of knowledge acquired by students at various levels and in different universities. The effect of time on the dynamics and flow of knowledge is tied to Internet knowledge banks and provides the basis for designing and building the next generation of novel machine to appear in society. This book ties the basic needs of all human beings to the modern machines that resolve such need based on Internet knowledge banks (KBs) distributed throughout nations and societies. The features of the Intelligent Internet are fully exploited to make a new generation of students and knowledge workers use the knowledge resources elegantly and optimally. It deals with topics and insight into the design and architecture of next-generation computing systems that deal with human and social problems. Processor and Internet technologies that have already revolutionized human lives form the subject matter and the focal point of this book. Information and knowledge on the Internet delivered by next-generation mobile networks form the technical core presented. Human thought processes and adjustments follow the solutions offered by machines. Extends the established practices and designs documented in computer systems to encompass the evolving knowledge processing field Provides an academic and industrial viewpoint of the concurrent dynamic changes in computer and communication industries Presents information for all perspectives, from managers, scientists and researchers Basic concepts can be applied to other disciplines and situations
Book Synopsis Molecular Quantum Mechanics by : Peter W. Atkins
Download or read book Molecular Quantum Mechanics written by Peter W. Atkins and published by Oxford University Press. This book was released on 2011 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.
Book Synopsis Controlling the Quantum World by : National Research Council
Download or read book Controlling the Quantum World written by National Research Council and published by National Academies Press. This book was released on 2007-06-21 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: As part of the Physics 2010 decadal survey project, the Department of Energy and the National Science Foundation requested that the National Research Council assess the opportunities, over roughly the next decade, in atomic, molecular, and optical (AMO) science and technology. In particular, the National Research Council was asked to cover the state of AMO science, emphasizing recent accomplishments and identifying new and compelling scientific questions. Controlling the Quantum World, discusses both the roles and challenges for AMO science in instrumentation; scientific research near absolute zero; development of extremely intense x-ray and laser sources; exploration and control of molecular processes; photonics at the nanoscale level; and development of quantum information technology. This book also offers an assessment of and recommendations about critical issues concerning maintaining U.S. leadership in AMO science and technology.
Author :National Academies of Sciences, Engineering, and Medicine Publisher :National Academies Press ISBN 13 :0309499542 Total Pages :315 pages Book Rating :4.3/5 (94 download)
Book Synopsis Manipulating Quantum Systems by : National Academies of Sciences, Engineering, and Medicine
Download or read book Manipulating Quantum Systems written by National Academies of Sciences, Engineering, and Medicine and published by National Academies Press. This book was released on 2020-09-14 with total page 315 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of atomic, molecular, and optical (AMO) science underpins many technologies and continues to progress at an exciting pace for both scientific discoveries and technological innovations. AMO physics studies the fundamental building blocks of functioning matter to help advance the understanding of the universe. It is a foundational discipline within the physical sciences, relating to atoms and their constituents, to molecules, and to light at the quantum level. AMO physics combines fundamental research with practical application, coupling fundamental scientific discovery to rapidly evolving technological advances, innovation and commercialization. Due to the wide-reaching intellectual, societal, and economical impact of AMO, it is important to review recent advances and future opportunities in AMO physics. Manipulating Quantum Systems: An Assessment of Atomic, Molecular, and Optical Physics in the United States assesses opportunities in AMO science and technology over the coming decade. Key topics in this report include tools made of light; emerging phenomena from few- to many-body systems; the foundations of quantum information science and technologies; quantum dynamics in the time and frequency domains; precision and the nature of the universe, and the broader impact of AMO science.
Book Synopsis QUANTUM PHYSICS: OF ATOMS, MOLECULES, SOLIDS, NUCLEI AND PARTICLES by : Robert Martin Eisberg
Download or read book QUANTUM PHYSICS: OF ATOMS, MOLECULES, SOLIDS, NUCLEI AND PARTICLES written by Robert Martin Eisberg and published by . This book was released on 2006-07-01 with total page 864 pages. Available in PDF, EPUB and Kindle. Book excerpt: About The Book: A revision of a successful junior/senior level text, this introduction to elementary quantum mechanics clearly explains the properties of the most important quantum systems. The book emphasizes the applications of theory, and contains new material on particle physics, electron-positron annihilation in solids and the Mossbauer effect. It includes new appendices on such topics as crystallography, Fourier Integral Description of a Wave Group, and Time-Independent Perturbation Theory.
Book Synopsis Modern Quantum Chemistry by : Attila Szabo
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Book Synopsis Quantum Physics Voyage by : Rob Botwright
Download or read book Quantum Physics Voyage written by Rob Botwright and published by Rob Botwright. This book was released on 101-01-01 with total page 221 pages. Available in PDF, EPUB and Kindle. Book excerpt: 🚀 Quantum Physics Voyage - Uncover the Secrets of the Quantum Universe! Are you fascinated by the mysteries of the quantum world? Do you want to embark on a captivating journey through the realms of quantum physics, from the very basics to the most advanced concepts? Look no further! The Quantum Physics Voyage book bundle is your ultimate guide to understanding the quantum universe. 📚 Discover Four Enriching Books in One Bundle: 📖 Book 1 - Quantum Physics for Beginners: Dive into the fundamentals of quantum mechanics, where we demystify the intriguing concepts that govern the behavior of particles at the subatomic level. Explore wave-particle duality, quantum superposition, and the uncertainty principle. This book is the perfect starting point for quantum novices. 🚀 Book 2 - From String Theory to Quantum Computing: Embark on a thrilling journey that takes you from the elegance of string theory to the cutting-edge world of quantum computing. Unify the laws of physics, unravel the mysteries of qubits and quantum algorithms, and witness the potential of quantum supremacy in computation. 🔍 Book 3 - Quantum Physics Demystified: Transition from a novice to a quantum expert. Delve into advanced topics such as quantum states, operators, and experiments. This book serves as a bridge that empowers you to explore quantum physics in greater depth. 🌌 Book 4 - Mastering Quantum Physics: Reach the pinnacle of your journey as you explore advanced concepts like quantum field theory, relativistic quantum mechanics, and quantum gravity. Discover the fascinating connections between quantum physics and the enigmatic world of string theory. 🌟 Why Choose the Quantum Physics Voyage? ✅ Comprehensive Learning: This bundle provides a holistic understanding of quantum physics, ensuring you have a strong foundation before delving into advanced topics. ✅ Seamless Progression: Each book builds upon the knowledge gained in the previous one, offering a smooth learning curve for readers of all levels. ✅ Expert Guidance: Benefit from the expertise of seasoned authors who simplify complex concepts and make quantum physics accessible to all. ✅ Real-World Applications: Understand how quantum physics impacts technology, science, and our daily lives. ✅ Uncover the Future: Gain insights into the latest advancements and trends in quantum physics. 🔮 Start Your Quantum Journey Today! Whether you're a curious beginner, a science enthusiast, or a student aiming to grasp the intricacies of quantum physics, the Quantum Physics Voyage book bundle is your ticket to explore the quantum universe. Join the ranks of those who have unlocked the secrets of the subatomic world and prepare to be amazed. 📦 Don't miss this opportunity to own a comprehensive collection of quantum physics knowledge in one bundle! Grab your copy of the Quantum Physics Voyage now and embark on a voyage that will expand your mind and deepen your understanding of the universe.
Book Synopsis Recent Advances in Coupled-cluster Methods by : Rodney J. Bartlett
Download or read book Recent Advances in Coupled-cluster Methods written by Rodney J. Bartlett and published by World Scientific. This book was released on 1997 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory.In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities. These include properties and, particularly, analytical first derivatives (gradients) that readily provide the forces on the atoms in a molecule to facilitate searching potential energy surfaces for structures and transition states; second derivatives (Hessians) which indicate the type of extremum point and provide vibrational frequencies and intensities; excited, ionized, and electron attached states including their properties; multi-configurational reference functions to add important non-dynamic correlation; and relativistic effects.This book addresses very recent work in each of the above topics in ten chapters written by leading experts in molecular CC theory. This is NOT a collection of reviews, but is, instead, forefront research explained in an unusually clear exposition. Each chapter presents new results and formulations that offer another step toward providing the next generation of powerful CC solutions.The gap that often exists between text books and research can be more of a chasm in highly technical fields like CC theory, but this volume helps to fill the void, as it provides a sequel to a graduate level course in CC theory and many-electron methods. Essentially all current directions for new research are well represented in the authoritative articles.
Book Synopsis The Quantum in Chemistry by : Roger Grinter
Download or read book The Quantum in Chemistry written by Roger Grinter and published by John Wiley & Sons. This book was released on 2005-12-17 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explores the way in which quantum theory has become central to our understanding of the behaviour of atoms and molecules. It looks at the way in which this underlies so many of the experimental measurements we make, how we interpret those experiments and the language which we use to describe our results. It attempts to provide an account of the quantum theory and some of its applications to chemistry. This book is for researchers working on experimental aspects of chemistry and the allied sciences at all levels, from advanced undergraduates to experienced research project leaders, wishing to improve, by self-study or in small research-orientated groups, their understanding of the ways in which quantum mechanics can be applied to their problems. The book also aims to provide useful background material for teachers of quantum mechanics courses and their students.
Book Synopsis Quantum Modeling of Complex Molecular Systems by : Jean-Louis Rivail
Download or read book Quantum Modeling of Complex Molecular Systems written by Jean-Louis Rivail and published by Springer. This book was released on 2015-10-13 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
Book Synopsis Methods of Molecular Quantum Mechanics by : R. McWeeny
Download or read book Methods of Molecular Quantum Mechanics written by R. McWeeny and published by . This book was released on 1969 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: The last twenty years have seen remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first successful edition of this book have been implemented on a grand scale. In the Second Edition, McWeeny has completely revised the text and has added a wealth of new material and example problems. Key Features * Self-contained development of modern quantum theory of molecular electronic structure and properties * Assumes only an elementary quantum mechanics background * Mathematical methods (vector spaces, representations, group theory, etc.) built up as required * Latest advances (use of second quantization, unitary group, propagators all developed assuming no previous knowledge)
