Download or read book New Horizons of Quantum Chemistry written by Per-Olov Löwdin and published by . This book was released on 1983 with total page 457 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book New Horizons of Quantum Chemistry written by P.-O. Löwdin and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Fourth International Congress in Quantum Chemistry under the auspices of the International Academy of Molecular Quantum Science in Menton, France was arranged at Uppsala University, Uppsala, Sweden, during the period June 14 - 19, 1982, in close collaboration with the University of Florida. The previous congresses were held in Menton 1973, New Orleans 1976, and Kyoto 1979, and the 1985 congress is tentatively planned to be held in the province of Quebec, Canada. The Congress consisted of six symposia in various areas of quantum chemistry, solid-state theory, and quantum bi ology. The meeting was attended by about 450 scientists from 45 different nations, and a total of more than 300 scientific papers were presented. Even the poster contri butions were given some plenary time. These proceedings contain the text of the plenary lec tures as well as the chairmen's introductions, whereas the contributed papers will be published in the International Journal of Quantum Chemistry, (John Wiley & Sons, New York) in the regular January - April 1983 issues.
Download or read book Horizons of Quantum Chemistry written by K. Fukui and published by . This book was released on 1980-04-30 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Horizons of Quantum Chemistry written by K. Fukui and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the Third International Congress of Quantum Chemistry, held at Kyoto, Japan, October 29-November 3, 1979
Download or read book New Horizons of Quantum Chemistry written by Per-Olov Löwdin and published by . This book was released on 1983 with total page 457 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The New World of Quantum Chemistry written by A. Pullman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bernard PULLMAN During a long period organic chemistry was one of the pre ferred field of exploration for many quantum chemists. It still remains of major interest for a number of them, but altogether it seems as if the center of gravity of the quantum molecular theories became displaced towards different horizons. The dis placement seems in fact to occur in two directions. On the one hand, we see a prominent development of very refined computations for relatively small and frequently inorganic molecular systems with the view of a better and better reproduction of their obser vable properties and thus a better understanding of the fundamen tal principles governing the electronic structure of molecules. On the other hand, there is a no less prominent development of frequently also no less refined computations towards the study of molecular systems which because of their dimensions or the com plexity of the questions which they raise go beyond the usual treatment of organic molecules. These later studies involve in particular the penetration of quantum-mechanical concepts and me thods into the realm of biochemistry, biophysics, and pharma~olo gy. It so happens that because of the nature of the problems in volved this penetration has taken up a double aspect.
Download or read book New Horizons in Computational Chemistry Software written by Michael Filatov and published by Springer Nature. This book was released on 2022-07-30 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1999-10-18 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.
Download or read book Quantum Chemistry written by Tamás Veszprémi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: `Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Download or read book An Introduction To Quantum Chemistry written by Satake & Taguchi and published by Discovery Publishing House. This book was released on 1996 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contents: Introduction, Some Mathematical Concepts, The Classical Theory of Vibrations, Two and Three Dimensions Waves, The Quantum Hypothesis, The Bohr Model and Matter Waves, Particle Waves and Quantum Mechanics, Wave Mechanics of Sum Simple Systems, The Hydrogen Atom, The Helium Atom, Many Electron Atoms.
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.
Download or read book Advances in Quantum Chemistry written by and published by Elsevier. This book was released on 2004-07-02 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. The intention of this and the next volume in this series is to present the latest developments in the field of energy deposition as it is actually viewed by many of the major researchers working in this area. It is hard to incorporate all of the important players and all of the topics related to energy deposition in the limited space available; however the editors have tried to present the state of the art as it is now. - High quality and thorough reviews of various aspects of quantum chemistry
Download or read book Density Functional Theory of Atoms and Molecules written by Robert G. Parr and published by Oxford University Press. This book was released on 1994-05-26 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
Download or read book Quantum Chemistry written by John Lowe and published by Elsevier. This book was released on 2012-12-02 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Chemistry covers the basic principles, methods, and results of quantum chemistry, providing insights on electron behavior. This book is organized into 14 chapters that focus on ground state molecular orbital theory. After briefly dealing with some of the concepts of classical physics, the book goes on describing some simple but important particle systems. It then examines several systems with discontinuous potential energies, such as the simple harmonic oscillator and the hydrogen-like ion system. A chapter presents a set of postulates and theorems that form the formal foundation of quantum mechanics. Considerable chapters are devoted to various quantum chemical methods, as well as their basic features and application to molecular orbital evaluation. These methods include Huckel molecular orbital, variation, linear variation, extended Huckel, and SCF-LCAO-MO. The concluding chapters deal with the development of theories for molecular orbital, including time-independent Rayleigh-Schrodinger perturbation, group, and qualitative molecular orbital theories. Supplemental texts of the more complicated derivations or proofs and problems encountered in quantum chemistry are also provided. This book is an introductory text intended for organic, inorganic, and physical chemists, as well as for graduate and undergraduate students.
Download or read book Quantum Chemistry A Unified Approach 2nd Edition written by David B Cook and published by World Scientific Publishing Company. This book was released on 2012-02-20 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a presentation of a qualitative theory of chemical bonding, stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to “rationalise” the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, inorganic, and physical chemistry.Each chapter has an Assignment Section containing “problems” which might be usefully attempted to improve the understanding of the new material in that chapter.The new edition has had several appendices added which give support to concepts which, if included in the main text, would have hindered the main thrust of the presentation. These new appendices are an attempt to clarify oversights and errors which have been tacitly ignored and which have now become part of the conventional wisdom.
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1996-12-06 with total page 422 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area.
Download or read book Fundamentals of Quantum Chemistry written by James E. House and published by Elsevier. This book was released on 2003-10-14 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fundamentals of Quantum Chemistry is an introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure, spectroscopy, alpha decay, tunneling, and superconductivity. New edition includes sections on perturbation theory, orbital symmetry of diatomic molecules, the Huckel MO method and Woodward/Hoffman rules as well as a new chapter on SCF and Hartree-Fock methods. This revised text clearly presents basic quantum mechanics for students in chemistry Separate sections treat needed mathematical techniques. Presents complete mathematical details of derivations Contains applications of quantum mechanics to a broad range of problems in spectroscopy and molecular structure New in this Edition: A new chapter on molecular orbital calculations (extended Hückel and self-consistent field) A significant number of additional figures and improvements to existing figures New exercises, plus answers for selected problems Now includes the photoelectric effect, the perturbation treatment of the helium atom, orbital symmetry and chemical reactions, and molecular term symbols Careful and extensive edits throughout the text improve clarity and correct minor errors
