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 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 Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1989-10-04 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry
Download or read book The Symmetric Group in Quantum Chemistry written by R. Pauncz and published by CRC Press. This book was released on 2018-05-04 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to provide comprehensive treatment of the use of the symmetric group in quantum chemical structures of atoms, molecules, and solids. It begins with the conventional Slater determinant approach and proceeds to the basics of the symmetric group and the construction of spin eigenfunctions. The heart of the book is in the chapter dealing with spin-free quantum chemistry showing the great interpretation value of this method. The last three chapters include the unitary group approach, the symmetric group approach, and the spin-coupled valence bond method. An extensive bibliography concludes the book.
Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Download or read book Advanced Theories and Computational Approaches to the Electronic Structure of Molecules written by C.E. Dykstra and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 241 pages. Available in PDF, EPUB and Kindle. Book excerpt: That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Download or read book Chemical Modelling written by Alan Hinchliffe and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Download or read book Applied Quantum Chemistry written by Vedene H. Smith Jr. and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume constitutes the proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry held during the International Chemical Congress of Pacific Basin Societies, 16-21 December 1984, in Honolulu, Hawaii. The Symposium was held in honour of the five Nobel Laureates who have contributed so extensively to the development of Applied Quantum Chemistry. K. Fukui, G. Herzberg, R. Hoffmann, W.N. Lipscomb and R.S. Mulliken. Professors Fukui, Hoffmann and Lipscomb attended and presented plenary lectures to the Symposium. Their lectures and the other invited papers and invited poster presentations brought into focus the current state of Applied Quantum Chemistry and showed the importance of the interaction between quantum theory and experiment. We are indebted to the Subdivision of Theoretical Chemistry and the Division of Physical Chemistry of the American Chemical Society, the Division of Physical Chemistry of the Chemical Institute of Canada, Energy Conversion Devices, Inc., the IBM Corporation, and the Congress for their financial support which helped to make the Symposium possible. We would like to thank Dr. Philip Payne for making some of the local arrangements, and Mrs. Betty McIntosh for her assistance in arranging the Symposium and in the preparation of these proceedings for publication.
Download or read book Advances in Quantum Chemistry written by Erkki J. Brändas and published by Elsevier. This book was released on 2004-12-01 with total page 517 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, and chemistry. With invited reviews written by leading international researchers, as well as regular thematic issues, each volume presents new results and provides a single vehicle for following progress in this interdisciplinary area. Volume 47 is a tribute in honor of Professor Osvaldo Goscinski. The volume will look at the accomplishments of a man who has led a remarkable development within the field and developed and strengthened scientific networks in Quantum Chemistry and Chemical Physics. - Provides a tribute in honor of Professor Osvaldo Goscinski, a man who has led a remarkable development within the field
Download or read book Neither Physics nor Chemistry written by Kostas Gavroglu and published by MIT Press. This book was released on 2011-10-07 with total page 367 pages. Available in PDF, EPUB and Kindle. Book excerpt: The evolution of a discipline at the intersection of physics, chemistry, and mathematics. Quantum chemistry—a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics—emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simões examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov Löwdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning.
Download or read book Computational Chemistry written by Jerzy Leszczynski and published by World Scientific. This book was released on 1997 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: The contributions collected in this volume complement volume 1 of this series, disclosing results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations. Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of,biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own ab initio studies.
Download or read book Advanced Topics in Theoretical Chemical Physics written by J. Maruani and published by Springer Science & Business Media. This book was released on 2013-11-27 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced Topics in Theoretical Chemical Physics is a collection of 20 selected papers from the scientific presentations of the Fourth Congress of the International Society for Theoretical Chemical Physics (ISTCP) held at Marly-le-Roi, France, in July 2002. Advanced Topics in Theoretical Chemical Physics encompasses a broad spectrum in which scientists place special emphasis on theoretical methods in chemistry and physics. The chapters in the book are divided into five sections: I: Advances Chemical Thermodynamics II: Electronic Structure of Molecular Systems III: Molecular Interaction and Dynamics IV: Condensed Matter V: Playing with Numbers This book is an invaluable resource for all academics and researchers interested in theoretical, quantum or statistical, chemical physics or physical chemistry. It presents a selection of some of the most advanced methods, results and insights in this exciting area.
Download or read book Density Matrices and Density Functionals written by R.M. Erdahl and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 718 pages. Available in PDF, EPUB and Kindle. Book excerpt: THE COLEMAN SYMPOSIUM This collection of papers is dedicated to Albert John Coleman for his enthusiastic devotion to teaching and research and his many scientific accomplishments. John was born in Toronto on May 20, 1918 and 21 years later graduated from the University of Toronto in mathematics. Along the way he teamed up with Irving Kaplansky and Nathan Mendelson to win the first William Lowell Putnam Mathematical Competition in 1938. He earned his M.A. at Princeton in 1942 and then his Ph.D. at Toronto in 1943 in relativistic quantum mechanics under the direction of Leopold Infeld. During this period he was secretary of the Student Christian Movement in Toronto. Later, in 1945, he became traveling secretary of the World's Student Christian Federation in Geneva and in this capacity visited some 100 universities in 20 countries in the next four years. He spent the 50's as a member of the faculty at the University of Toronto and for 20 years, starting in 1960, he served as Dupuis Professor of Mathematics and Head of the Department at Queen's University. Since 1983 he has been Professor Emeritus at Queen's.
Download or read book Ab Initio Methods in Quantum Chemistry Volume 67 Part 1 written by K. P. Lawley and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Download or read book Quantum Systems in Chemistry and Physics Trends in Methods and Applications written by R. McWeeny and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 397 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Systems in Chemistry and Physics contains a refereed selection of the papers presented at the first European Workshop on this subject, held at San Miniato, near Pisa, Italy, in April 1996. The Workshop brought together leading experts in theoretical chemistry and molecular physics with an interest in the quantum mechanical many-body problem. This volume provides an insight into the latest research in this increasingly important field. Throughout the Workshop, the emphasis was on innovative theory and conceptual developments rather than on computational implementation. The various contributions presented reflect this emphasis and embrace topics such as density matrices and density functional theory, relativistic formulations, electron correlation, valence theory, nuclear motion, response theory, condensed matter, and chemical reactions. Audience: The volume will be of interest to those working in the molecular sciences and to theoretical chemists and molecular physicists in particular.
Download or read book Near and Distant Horizons written by John Herlihy and published by Sophia Perennis. This book was released on 2005 with total page 198 pages. Available in PDF, EPUB and Kindle. Book excerpt: put price in bar code, and also separately numerically
Download or read book Methodologies and Applications for Analytical and Physical Chemistry written by A. K. Haghi and published by CRC Press. This book was released on 2018-07-17 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents an up-to-date review of modern materials and concepts, issues, and recent advances in analytical and physical chemistry. Distinguished scientists and engineers from key institutions worldwide have contributed chapters that provide a deep analysis of their particular subjects. The chapters discuss the composition and properties of complex materials as well as mixtures, processes, and the need for new and improved analytical technology.
