Beyond Standard Quantum Chemistry
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| Author | : Jochen Autschbach |
| Publisher | : Oxford University Press, USA |
| Total Pages | : 756 |
| Release | : 2020-09-17 |
| Genre | : Science |
| ISBN | : 0190920807 |
"Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--
| Author | : Juan I. Rodriguez |
| Publisher | : Elsevier |
| Total Pages | : 570 |
| Release | : 2022-12-06 |
| Genre | : Science |
| ISBN | : 0323908926 |
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
| Author | : |
| Publisher | : Academic Press |
| Total Pages | : 401 |
| Release | : 2011-06-21 |
| Genre | : Science |
| ISBN | : 0123860148 |
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments
| Author | : Philip Ball |
| Publisher | : University of Chicago Press |
| Total Pages | : 382 |
| Release | : 2018-10-18 |
| Genre | : Science |
| ISBN | : 022655838X |
“Anyone who is not shocked by quantum theory has not understood it.” Since Niels Bohr said this many years ago, quantum mechanics has only been getting more shocking. We now realize that it’s not really telling us that “weird” things happen out of sight, on the tiniest level, in the atomic world: rather, everything is quantum. But if quantum mechanics is correct, what seems obvious and right in our everyday world is built on foundations that don’t seem obvious or right at all—or even possible. An exhilarating tour of the contemporary quantum landscape, Beyond Weird is a book about what quantum physics really means—and what it doesn’t. Science writer Philip Ball offers an up-to-date, accessible account of the quest to come to grips with the most fundamental theory of physical reality, and to explain how its counterintuitive principles underpin the world we experience. Over the past decade it has become clear that quantum physics is less a theory about particles and waves, uncertainty and fuzziness, than a theory about information and knowledge—about what can be known, and how we can know it. Discoveries and experiments over the past few decades have called into question the meanings and limits of space and time, cause and effect, and, ultimately, of knowledge itself. The quantum world Ball shows us isn’t a different world. It is our world, and if anything deserves to be called “weird,” it’s us.
| Author | : |
| Publisher | : Academic Press |
| Total Pages | : 441 |
| Release | : 2016-01-28 |
| Genre | : Science |
| ISBN | : 0128030615 |
Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers - The volume includes review on all the topics treated by world renown authors and cutting edge research contributions.
| Author | : Piotr Paneth |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 538 |
| Release | : 2010-08-03 |
| Genre | : Science |
| ISBN | : 9048130344 |
"Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA. This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling of dynamic processes in chemical and biochemical systems. All contributing authors are renowned experts in their fields and topics covered in this volume represent the forefront of today’s science.
| Author | : |
| Publisher | : Academic Press |
| Total Pages | : 408 |
| Release | : 2017-02-12 |
| Genre | : Science |
| ISBN | : 0128104007 |
Advances in Quantum Chemistry: Lowdin Volume presents a series of articles exploring aspects of the application of quantum mechanics to atoms, molecules, and solids. - Celebrates Per-Olov Lowdin, who would have been 100 in 2016 - Contains papers by many who use his ideas in theoretical chemistry and physics today
| Author | : Peter W. Atkins |
| Publisher | : Oxford University Press |
| Total Pages | : 552 |
| Release | : 2011 |
| Genre | : Science |
| ISBN | : 0199541426 |
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.
| Author | : Markus Reiher |
| Publisher | : John Wiley & Sons |
| Total Pages | : 780 |
| Release | : 2009-02-17 |
| Genre | : Science |
| ISBN | : 3527312927 |
"Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists." --Book Jacket.
| Author | : Leticia González |
| Publisher | : John Wiley & Sons |
| Total Pages | : 52 |
| Release | : 2021-02-01 |
| Genre | : Science |
| ISBN | : 1119417759 |
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
