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Quantum Chemical Calculation Of Unique Molecular Systems Two Volume Set
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Book Synopsis Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set by : Vladimir A. Babkin
Download or read book Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set written by Vladimir A. Babkin and published by CRC Press. This book was released on 2014-02-25 with total page 663 pages. Available in PDF, EPUB and Kindle. Book excerpt: The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations-the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineer
Book Synopsis Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set by : Taylor & Francis Group
Download or read book Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set written by Taylor & Francis Group and published by Apple Academic Press. This book was released on 2021-03-31 with total page 674 pages. Available in PDF, EPUB and Kindle. Book excerpt: The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations--the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of computational chemistry. Contributions range from new methods to novel applications of existing methods to gain an understanding of the concepts.
Book Synopsis Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set by : Vladimir A. Babkin
Download or read book Quantum-Chemical Calculation of Unique Molecular Systems, Two-Volume Set written by Vladimir A. Babkin and published by Apple Academic Press. This book was released on 2014-02-25 with total page 674 pages. Available in PDF, EPUB and Kindle. Book excerpt: The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations—the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of computational chemistry. Contributions range from new methods to novel applications of existing methods to gain an understanding of the concepts.
Book Synopsis Materials Science and Engineering by : Abbas Hamrang
Download or read book Materials Science and Engineering written by Abbas Hamrang and published by CRC Press. This book was released on 2018-10-03 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book has an important role in advancing non-classical materials on the macro and nanoscale. The book provides original, theoretical, and important experimental results. Some research uses non-routine methodologies often unfamiliar to some readers. Furthermore, papers on novel applications of more familiar experimental techniques and analyses o
Book Synopsis Advances in the Theory of Atomic and Molecular Systems by : Piotr Piecuch
Download or read book Advances in the Theory of Atomic and Molecular Systems written by Piotr Piecuch and published by Springer Science & Business Media. This book was released on 2009-09-30 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
Book Synopsis Quantum-chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry by : Gennadiĭ Efremovich Zaikov
Download or read book Quantum-chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry written by Gennadiĭ Efremovich Zaikov and published by . This book was released on 2012 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is one of many volumes which presents current research in the study of quantum-chemical calculations of various molecular systems. The research results presented suggest that the development of nanotechnologies will offer new and more effective advancements for the improvement of penicillins, vitamins and catalysts. The results of quantum-chemical calculations of various molecular systems presented here are the first step toward the development of new nanotechnologies.
Book Synopsis Fundamentals of Quantum Chemistry by : Michael P. Mueller
Download or read book Fundamentals of Quantum Chemistry written by Michael P. Mueller and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.
Book Synopsis Quantum-chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry by : Gennadiĭ Efremovich Zaikov
Download or read book Quantum-chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry written by Gennadiĭ Efremovich Zaikov and published by . This book was released on 2012 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is one of many volumes which presents current research in the study of quantum-chemical calculations of various molecular systems. The research results presented suggest that the development of nanotechnologies will offer new and more effective advancements for the improvement of penicillins, vitamins and catalysts. The results of quantum-chemical calculations of various molecular systems presented here are the first step toward the development of new nanotechnologies.
Book Synopsis Methods of Molecular Quantum Mechanics by : Valerio Magnasco
Download or read book Methods of Molecular Quantum Mechanics written by Valerio Magnasco and published by John Wiley & Sons. This book was released on 2009-12-21 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.
Book Synopsis Quantum Theory for Chemical Applications by : Jochen Autschbach
Download or read book Quantum Theory for Chemical Applications written by Jochen Autschbach and published by Oxford University Press. This book was released on 2020-12-07 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts of chemical bonding, band structure, material properties, and interactions between light and matter at the molecular scale tend to be expressed in the framework of orbital theory, even when numerical calculations go beyond simple orbital models. Yet, the connections between these theoretical models and experimental observations are often unclear. It is important--now more than ever--that students master quantum theory if they are going to apply chemical concepts. In this book, Jochen Autschbach connects the abstract with the concrete in an elegant way, creating a guiding text for scholars and students alike. Quantum Theory for Chemical Applications covers the quantum theory of atoms, molecules, and extended periodic systems. Autschbach goes beyond standard textbooks by connecting the molecular and band structure perspectives, covering response theory, and more. The book is broken into four parts: Basic Theoretical Concepts; Atomic, Molecular, and Crystal Orbitals; Further Basic Concepts of Quantum Theory; and Advanced Topics, such as relativistic quantum chemistry and molecule-light interactions. The foresight Autschbach provides is immense, and he sets up a solid theoretical background for nearly every quantum chemistry method used in contemporary research. Because quantum theory tells us what the electrons do in atoms, molecules, and extended systems, the pages in this book are full of answers to questions both long-held and never-before considered.
Book Synopsis Lecture Notes in Quantum Chemistry II by : Björn O. Roos
Download or read book Lecture Notes in Quantum Chemistry II written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in southern Sweden in August 1989 and 1991, respectively. The notes were written by the teachers at the school and covered a large range of topics in ab initio quantum chemistry. After the third summer school (held in 1993) it was decided to put together a second volume with additional material. Important lecture material was excluded in the first volume and has now been added. Such added topics are: integrals and integral derivatives, SCF theory, coupled-cluster theory, relativity in quantum chemistry, and density functional theory. One chapter in the present volume contains the exercise material used at the summer school and in addition solutions to all the exercises. It is the hope of the authors that the two volumes will find good use in the scientific community as textbooks for students, who are interested in learn ing more about modern methodology in molecular quantum chemistry. The books will be used as teaching material in the European Summer Schools in Quantum Chemistry, which are presently planned. Lund in July 1994 Bjorn Roos NOTES ON HARTREE-FOCK THEORY AND RELATED TOPICS JanAlmlof Department of Chemistry University of Minnesota Minneapolis, MN 55455. USA Contents: 1 • Introduction. 2 . The Born-Oppenheimer Approximation. 3. Determinant Wavefunctions and the Pauli Principle. 4. Expectation Values With a Determinant Wavefunction.
Book Synopsis Quantum-chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry by : Gennadiĭ Efremovich Zaikov
Download or read book Quantum-chemical Calculations of Molecular Systems as the Basis of Nanotechnologies in Applied Quantum Chemistry written by Gennadiĭ Efremovich Zaikov and published by . This book was released on 2012 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents current research in the study of quantum-chemical calculations of various molecular systems. The research results presented suggest that the development of nanotechnologies will offer new and more effect advancements for the improvement of penicillins, vitamins and catalysts. The results of quantum-chemical calculations of various molecular systems presented here are the first step toward the development of new nanotechnologies.
Download or read book Quantum Chemistry written by IntroBooks and published by IntroBooks. This book was released on 2018-02-22 with total page 29 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are many fine scripts of quantum chemistry and physics in print at this time. So the question can be raised as to why we would write another script, especially one focusing on the smaller discipline of quantum chemistry. When we began this project years ago, we felt that we were a unique juncture in quantum chemistry and technology and that, immodestly, we had a unique perspective to offer to students. Much of the mainstream of quantum chemistry is now deeply tied to quantum physics, in a cooperative endeavor called “quantum science.” At the same time, there is a large, growing, and vital community of people who use the applications of quantum chemistry to tackle wide-ranging set of problems in the biological, physical and environmental sciences, engineering, medicine and so on. We thought it was important to bring together, in a single volume, a rigorous, detailed perspective on both the “pure” and “applied” aspects of quantum chemistry. As such, one might find more detail about any particular subject than one might like. We hope this encourages instructors to summarize the script material and present it in a manner most suitable to a particular audience. The amount of material contained in this book is too much for a one quarter or one semester course and a bit too little for a yearlong course. Instructors can pick and choose which material seems most suitable for their course.
Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2020-01-11 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry, Volume Two: Interactions highlights the motions and systems in quantum chemistry and the models and tools used to assess them, thus giving detailed insights into the behaviors underlying quantum chemistry. Using an innovative structure to show the logical relationships between different topics, systems and methods, it answers questions and emphasizes knowledge using practical examples. Beginning with a review of the orbital model of electronic motion in periodic systems, the book goes on to explore the correlation of electronic motions, density functional theory (DFT), electric and magnetic fields, intermolecular interactions, chemical reactions and information processing. This third release has been updated and revised to cover the latest developments in the field. It can be used on its own as a guide to key interactions and tools or in combination with Volume Two to give a complete overview of the field. Features a practical range of quantum chemical problems throughout to support further understanding of interactions Uses informal language and unique structure to make complex topics accessible Includes new sections on Electronic Currents, Electron Autocorrelation and Spintronics
Book Synopsis Multiconfigurational Quantum Chemistry by : Björn O. Roos
Download or read book Multiconfigurational Quantum Chemistry written by Björn O. Roos and published by John Wiley & Sons. This book was released on 2016-08-08 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
Book Synopsis Silicon-Based Material and Devices, Two-Volume Set by : Hari Singh Nalwa
Download or read book Silicon-Based Material and Devices, Two-Volume Set written by Hari Singh Nalwa and published by Academic Press. This book was released on 2001-06-13 with total page 646 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers a broad spectrum of the silicon-based materials and their device applications. This book provides a broad coverage of the silicon-based materials including different kinds of silicon-related materials, their processing, spectroscopic characterization, physical properties, and device applications. This two-volume set offers a selection of timely topics on silicon materials namely those that have been extensively used for applications in electronic and photonic technologies. The extensive reference provides broad coverage of silicon-based materials, including different types of silicon-related materials, their processing, spectroscopic characterization, physical properties, and device applications. Fourteen chapters review the state of the art research on silicon-based materials and their applications to devices. This reference contains a subset of articles published in AP's recently released Handbook of Advanced Electronic and Photonic Materials and Devices ( 2000, ISBN 012-5137451, ten volumes) by Dr. Hari Nalwa. This two-volume work strives to present a highly coherent coverage of silicon-based material uses in the vastly dynamic arena of silicon chip research and technology. Key Features * Covers silicon-based materials and devices * Include types of materials, their processing, fabrication, physical properties and device applications * Role of silicon-based materials in electronic and photonic technology * A very special topic presented in a timely manner and in a format
Book Synopsis Quantum-Chemical Calculations of Molecular System as the Basis of Nanotechnologies in Applied Quantum Chemistry by : Vasiliĭ Anatolʹevich Babkin
Download or read book Quantum-Chemical Calculations of Molecular System as the Basis of Nanotechnologies in Applied Quantum Chemistry written by Vasiliĭ Anatolʹevich Babkin and published by Nova Science Publishers. This book was released on 2012-08-01 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is one of many volumes which presents current research in the study of quantum-chemical calculations of various molecular systems. The research results presented suggest that the development of nanotechnologies will offer new and more effective advancements for the improvement of penicillins, vitamins and catalysts. The results of quantum-chemical calculations of various molecular systems presented here are the first step toward the development of new nanotechnologies.
