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Theory and Applications of Computational Chemistry
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subjec...
Quantum Theory of Polymers
The NATO Advanced Study Institute on "Electronic Structure and Properties of Polymers" was held at the Facultes Universitaires de Namur (F.U.N.) from August 31 till September 14, 1977. We wish to express our deepest gratitude to the Scientific Affairs Division of NATO, the main sponsor of this Institute, and to the Facultes Universitaires Notre Dame de la Paix and their Board who gave us generous financial help as well as accommodation for the School. Our sincere thanks to Dr Tilo Kester from the NATO Scien tific Affairs Division and Prof. Roger Troisfontaines, Rector and President ~f the Facultes Notre Dame de la Paix. This volume contains the main lectures of the Institute. It is our great pleasure to thank all the lecturers for their most excellent and interesting lectures and for the clarity of their manuscripts. During the School the participants and lecturers felt that though there has been considerable progress in recent years in the methods applicable to the quantum theoretical treatment of polymers, not very many calculations of their properties have been performed. This is the reason that the title of this volume has been changed to "Quantum Theory of Polymers".
Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules
Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applicatio...
Large Finite Systems
The Twentieth Jerusalem Symposium reflected the high standards of these distinguished scientific meetings which convene once a year at the Israel Academy of Sciences and Humanities in Jerusalem to discuss a specific topic in the broad area of quantum chemistry and biochemistry. The Twentieth Jerusalem Symposium marked an auspicious occasion. commemorating two decades of this scientific endeavour. The topic at this year's Jerusalem Symposium was Large Finite Systems which constitutes a truly interdisciplinary subject of central interest in the broad areas of chemistry. physics. astrophysics and biophysics. The main theme of the Symposium was built around bridging the gap between molecular. su...
Hyperspherical Harmonics and Generalized Sturmians
This text explores the connections between the theory of hyperspherical harmonics, momentum-space quantum theory and generalized Sturmian basis functions. It also introduces methods which may be used to solve many-particle problems directly, without the use of the self-consistent-field approximation.; The method of many-electron Sturmians offers an interesting alternative to the usual SCF-CI methods for calculating atomic and molecular structure. When many-electron Sturmians are used, and when the basis potential is chosen to be the attractive potential of the nuclei in the system, the following advantages are offered: the matrix representation of the nuclear attraction potential is diagonal; the kinetic energy term vanishes from the secular equation; the Slater exponents of the atomic orbitals are automatically optimized; convergence is rapid; a correlated solution to the many-electron problem can be obtained directly, without the use of the SCF approximation; and excited states can be obtained with good accuracy.; The text should be of interest to advanced students and research workers in theoretical chemistry, physics and mathematics.
Materials Research and Applications
This highly informative and carefully presented book discusses the synthesis, processing, characterization and applications of different types of materials. It provides an overview of recent advances in the areas of materials research and engineering and highlights a wide range of significant recent results in energetic materials, bio-based materials, ceramics, nanomaterials, among others, and their use for emerging applications. The contents of this book are relevant to researchers in academia and industry professionals working on the development of advanced materials and their applications.
Ideas of Quantum Chemistry
Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked quest...
Understanding Molecular Properties
"The Theory of Atomic Spectra", surrrrnanzlllg all that was then known about the quantum theory of free atoms; and in 1961, J.S. Griffith published "The Theory of Transition Metal Ions", in which he combined the ideas in Condon and Shortley's book with those of Bethe, Schlapp, Penney and Van Vleck. All this work, however, was done by physicists, and the results were reported in a way which was more accessable to physicists than to chemists. In the meantime, Carl J. Ballhausen had been studying quantum theory with W. Moffitt at Harvard; and in 1962 (almost simultaneously with Griffith) he published his extremely important book, "Introduction to Ligand Field Theory". This influential book was ...
Advanced Materials for Defense
This book is a collection of high quality research and review papers submitted to the 1st World Conference on Advanced Materials for Defense (AUXDEFENSE 2018). A wide range of topics related to the defense area such as ballistic protection, impact and energy absorption, composite materials, smart materials and structures, nanomaterials and nano structures, CBRN protection, thermoregulation, camouflage, auxetic materials, and monitoring systems is covered. Written by the leading experts in these subjects, this work discusses both technological advances in terms of materials as well as product designing, analysis as well as case studies. This volume will prove to be a valuable resource for researchers and scientists from different engineering disciplines such as materials science, chemical engineering, biological sciences, textile engineering, mechanical engineering, environmental science, and nanotechnology.
