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Conceptual Perspectives In Quantum Chemistry
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Book Synopsis Conceptual Perspectives in Quantum Chemistry by : Jean-Louis Calais
Download or read book Conceptual Perspectives in Quantum Chemistry written by Jean-Louis Calais and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists; are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.
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, USA. This book was released on 2020-09-17 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: "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"--
Book Synopsis Philosophical Perspectives in Quantum Chemistry by : Olimpia Lombardi
Download or read book Philosophical Perspectives in Quantum Chemistry written by Olimpia Lombardi and published by Springer Nature. This book was released on 2022-05-16 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explores the philosophy and the foundations of quantum chemistry. It features chapters written by experts in the field. The contributions analyze quantum chemistry as a discipline, in particular, its relation with both chemistry and physics from the viewpoint of realism and reduction. Coverage includes such topics as quantum chemistry as an “in-between” discipline, molecular structure and quantum mechanics, quantum chemical models, and atoms and molecules in quantum chemistry. The interest of this book is twofold. First, the contributions aim to update and refresh the discussions regarding the foundations of quantum chemistry. Second, they seek to develop new philosophical perspectives that this discipline can suggest to philosophers of science. From its origins, quantum chemistry filled a problematic position in the disciplinary space. On the one hand, it is a branch of theoretical chemistry. On the other hand, it appeals essentially to theoretical tools coming from physics. This peculiar position triggered conceptual questions about its own identity. Inside this book, readers will find updated discussions on the foundations and the philosophy of this complex discipline.
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 448 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 Conceptual Trends in Quantum Chemistry by : Eugene S. Kryachko
Download or read book Conceptual Trends in Quantum Chemistry written by Eugene S. Kryachko and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 257 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists, are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can only answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.
Book Synopsis Perspectives in Electronic Structure Theory by : Roman F. Nalewajski
Download or read book Perspectives in Electronic Structure Theory written by Roman F. Nalewajski and published by Springer Science & Business Media. This book was released on 2012-03-26 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Book Synopsis Structure and Dynamics of Atoms and Molecules: Conceptual Trends by : Jean-Louis Calais
Download or read book Structure and Dynamics of Atoms and Molecules: Conceptual Trends written by Jean-Louis Calais and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 269 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by and large, computationists. But first and foremost, we, quantum chemists, are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.
Book Synopsis Quantum Mechanics by : Hendrik F. Hameka
Download or read book Quantum Mechanics written by Hendrik F. Hameka and published by John Wiley & Sons. This book was released on 2004-04-09 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique introductory text on quantum mechanics, from basic principles to historical perspective. * Includes description of the historical developments that led to the discovery of QM, often left out of other textbooks. * Emphasizes basic concepts that were essential in this discovery, placing them in context and making them more understandable to students. * Written in an easy-to-understand style and assuming no prior knowledge of the topic, this book provides a solid foundation for future study of quantum chemistry. * Includes problem sets for student use.
Book Synopsis Perspectives in Quantum Chemistry by : Joshua Jortner
Download or read book Perspectives in Quantum Chemistry written by Joshua Jortner and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Sixth International Congress on Quantum Chemistry convened at the Campus of the Hebrew University. Jerusalem. Israel. on August 22-25. 1988. The International Congresses on Quantum Chemistry are held under the auspices of the International Academy of Quantum Molecular Science. Previous International Congresses on Quantum Chemistry were held in France. Japan, the United States, Sweden and Canada. These prestigious meetings provided a central contribution to the important modern area of theoretical chemistry. The major goals of the Sixth International Congress on Quantum Chemistry were: A) To provide an overview of recent novel developments. advances and directions of research in the broad area of quantum molecular sciences. B) To establish strong interaction between the theoretical discipline of quantum molecular sciences and experiment. The general topics of the Sixth International Congress were: a) Molecular Quantum Mechanics b) Many-Body Theory of Molecular Structure c) Intermolecular Forces d) Complexes and Clusters e) Molecular Spectroscopy f) Intramolecular Dynamics g) Chemical Reactions h) Molecular Dynamics Simulations i) Condensed-Phase Chemistry j) Surface Phenomena and Catalysis k) Quantum Biochemistry 1) Biophysics The format of the Sixth International Congress consisted of plenary lectures. symposia and poster sessions. In the opening session of the Congress. commemorative addresses were delivered in honoured memory of the late Louis de Broglie and the late Robert S. Mulliken. Nobel Prize Laureates and Members of the International Academy of Quantum Molecular Science. A com memorative symposium was devoted to the honoured memory of the late Massimo Simonetta.
Book Synopsis Quantum Mechanics in Chemistry by : George C. Schatz
Download or read book Quantum Mechanics in Chemistry written by George C. Schatz and published by Courier Corporation. This book was released on 2012-04-30 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced graduate-level text looks at symmetry, rotations, and angular momentum addition; occupation number representations; and scattering theory. Uses concepts to develop basic theories of chemical reaction rates. Problems and answers.
Book Synopsis Conceptual Foundations of Quantum Physics by : Dipankar Home
Download or read book Conceptual Foundations of Quantum Physics written by Dipankar Home and published by Springer Science & Business Media. This book was released on 1997-11-30 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: This fascinating work goes beyond the standard interpretation of quantum theory to explore its fundamental concepts. Author Dipankar Home examines such alternative schemes as the Bohmian approach, the decoherence models, and the dynamical models of wave function collapse. Home carefully explains how a number of the anomalies in quantum theory have become amenable to precise quantitative formulations Throughout the chapters, the emphasis is on conceptual aspects of quantum theory and the implications of recent investigations into these questions.
Book Synopsis Fundamental World of Quantum Chemistry by : Erkki Brändas
Download or read book Fundamental World of Quantum Chemistry written by Erkki Brändas and published by Springer Science & Business Media. This book was released on 2003 with total page 744 pages. Available in PDF, EPUB and Kindle. Book excerpt: Per-Olov Löwdin's stature has been a symbol of the world of quantum theory during the past five decades, through his basic contributions to the development of the conceptual framework of Quantum Chemistry and introduction of the fundamental concepts; through a staggering number of regular summer schools, winter institutes, innumerable lectures at Uppsala, Gainesville and elsewhere, and Sanibel Symposia; by founding the International Journal of Quantum Chemistry and Advances in Quantum Chemistry; and through his vision of the possible and his optimism for the future, which has inspired generations of physicists, chemists, mathematicians, and biologists to devote their lives to molecular electronic theory and dynamics, solid state, and quantum biology. Fundamental World of Quantum Chemistry: Volumes I, II and III form a collection of papers dedicated to the memory of Per-Olov Löwdin. These volumes are of interest to a broad audience of quantum, theoretical, physical, biological, and computational chemists; atomic, molecular, and condensed matter physicists; biophysicists; mathematicians working in many-body theory; and historians and philosophers of natural science.
Book Synopsis Introduction to Quantum Mechanics by : David J. Tannor
Download or read book Introduction to Quantum Mechanics written by David J. Tannor and published by University Science Books. This book was released on 2018-02-01 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Quantum Mechanics covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses this text will change the way people think about and teach quantum mechanics in chemistry and physics departments.
Book Synopsis Computational Quantum Chemistry by : Joseph J W McDouall
Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.
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 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 Reviews of Modern Quantum Chemistry by : Kali Das Sen
Download or read book Reviews of Modern Quantum Chemistry written by Kali Das Sen and published by World Scientific. This book was released on 2002 with total page 1882 pages. Available in PDF, EPUB and Kindle. Book excerpt: This important book collects together stateOCoofOCotheOCoart reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry OCo synthesis, structure, reactivity and dynamics OCo is mainly on control . A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities for further research. Reviews of Modern Quantum Chemistry is a joint endeavor, in which renowned scientists from leading universities and research laboratories spanning 22 countries present 59 inOCodepth reviews. Along with a personal introduction written by Professor Walter Kohn, Nobel laureate (Chemistry, 1998), the articles celebrate the scientific contributions of Professor Robert G Parr on the occasion of his 80th birthday. List of Contributors: W Kohn, M Levy, R Pariser, B R Judd, E Lo, B N Plakhutin, A Savin, P Politzer, P Lane, J S Murray, A J Thakkar, S R Gadre, R F Nalewajski, K Jug, M Randic, G Del Re, U Kaldor, E Eliav, A Landau, M Ehara, M Ishida, K Toyota, H Nakatsuji, G Maroulis, A M Mebel, S Mahapatra, R CarbOCoDorca, u Nagy, I A Howard, N H March, SOCoB Liu, R G Pearson, N Watanabe, S TenOCono, S Iwata, Y Udagawa, E Valderrama, X Fradera, I Silanes, J M Ugalde, R J Boyd, E V Ludea, V V Karasiev, L Massa, T Tsuneda, K Hirao, J-M Tao, J P Perdew, O V Gritsenko, M Grning, E J Baerends, F Aparicio, J Garza, A Cedillo, M Galvin, R Vargas, E Engel, A HAck, R N Schmid, R M Dreizler, J Poater, M Sola, M Duran, J Robles, X Fradera, P K Chattaraj, A Poddar, B Maiti, A Cedillo, S Guti(r)rrezOCoOliva, P Jaque, A ToroOCoLabb(r), H Chermette, P Boulet, S Portmann, P Fuentealba, R Contreras, P Geerlings, F De Proft, R Balawender, D P Chong, A Vela, G Merino, F Kootstra, P L de Boeij, R van Leeuwen, J G Snijders, N T Maitra, K Burke, H Appel, E K U Gross, M K Harbola, H F Hameka, C A Daul, I Ciofini, A Bencini, S K Ghosh, A Tachibana, J M CabreraOCoTrujillo, F Tenorio, O Mayorga, M Cases, V Kumar, Y Kawazoe, A M KAster, P Calaminici, Z Gmez, U Reveles, J A Alonso, L M Molina, M J Lpez, F Dugue, A Maanes, C A Fahlstrom, J A Nichols, D A Dixon, P A Derosa, A G Zacarias, J M Seminario, D G Kanhere, A Vichare, S A Blundell, ZOCoY Lu, HOCoY Liu, M Elstner, WOCoT Yang, J Muoz, X Fradera, M Orozco, F J Luque, P Tarakeshwar, H M Lee, K S Kim, M Valiev, E J Bylaska, A Gramada, J H Weare, J Brickmann, M Keil, T E Exner, M Hoffmann & J Rychlewski. Contents: Volume I: Applications of the Automorphisms of SO(8) to the Atomic f Shell (B R Judd & E Lo); Probability Distributions and Valence Shells in Atoms (A Savin); Information Theoretical Approaches to Quantum Chemistry (S R Gadre); Quantum Chemical Justification for Clar''s Valence Structures (M Randic); Functional Expansion Approach in Density Functional Theory (S-B Liu); Normconserving Pseudopotentials for the Exact Exchange Functional (E Engel et al.); Volume II: Chemical Reactivity and Dynamics within a Density-based Quantum Mechanical Framework (P K Chattaraj et al.); Fukui Functions and Local Softness (H Chermette et al.); The Nuclear Fukui Function (P Geerlings et al.); Causality in Time-Dependent Density-Functional Theory (M K Harbola); Theoretical Studies of Molecular Magnetism (H F Hameka); Melting in Finite-Sized Systems (D G Kanhere et al.); Density Functional Theory (DFT) and Drug Design (M Hoffmann & J Rychlewski); and other papers. Readership: Researchers and academics in computational, physical, fullerene, industrial, polymer, solid state and theoretical/quantum chemistry; nanoscience, superconductivity & magnetic materials, surface science; atomic, computational and condensed matter physics; and thermodynamics."
