Next Generation Quantum Theory of Atoms in Molecules
Next Generation Quantum Theory of Atoms in Molecules

Author: Samantha Jenkins

Publisher: Springer Nature

Published: 2023-07-01

Total Pages: 237

ISBN-13: 9819903297

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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.

Advances in Quantum Chemical Topology Beyond QTAIM
Advances in Quantum Chemical Topology Beyond QTAIM

Author: Juan I. Rodriguez

Publisher: Elsevier

Published: 2022-12-06

Total Pages: 570

ISBN-13: 0323908926

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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

The Quantum Theory of Atoms in Molecules
The Quantum Theory of Atoms in Molecules

Author: Chérif F. Matta

Publisher: John Wiley & Sons

Published: 2007-04-09

Total Pages: 567

ISBN-13: 3527307486

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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.

Next Generation Knowledge Machines
Next Generation Knowledge Machines

Author: Syed V. Ahamed

Publisher: Elsevier

Published: 2013-09-13

Total Pages: 337

ISBN-13: 0124166695

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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

Controlling the Quantum World
Controlling the Quantum World

Author: National Research Council

Publisher: National Academies Press

Published: 2007-06-21

Total Pages: 245

ISBN-13: 0309102707

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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.

Manipulating Quantum Systems
Manipulating Quantum Systems

Author: National Academies of Sciences, Engineering, and Medicine

Publisher: National Academies Press

Published: 2020-09-14

Total Pages: 315

ISBN-13: 0309499542

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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.

Molecular Quantum Mechanics
Molecular Quantum Mechanics

Author: Peter W. Atkins

Publisher: Oxford University Press

Published: 2011

Total Pages: 552

ISBN-13: 0199541426

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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.

Quantum Physics Voyage
Quantum Physics Voyage

Author: Rob Botwright

Publisher: Rob Botwright

Published: 101-01-01

Total Pages: 221

ISBN-13: 1839386223

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🚀 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.

Modern Quantum Chemistry
Modern Quantum Chemistry

Author: Attila Szabo

Publisher: Courier Corporation

Published: 2012-06-08

Total Pages: 484

ISBN-13: 0486134598

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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.

Quantum Modeling of Complex Molecular Systems
Quantum Modeling of Complex Molecular Systems

Author: Jean-Louis Rivail

Publisher: Springer

Published: 2015-10-13

Total Pages: 524

ISBN-13: 3319216260

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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.