This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.

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.

Rapid advances in chromatographic procedures, spectroscopic techniques and pharmacological assay methods have resulted in the discovery of an increasing number of new and interesting natural products from terrestrial and marine sources. The present volume contains comprehensive reviews on some of the major advances in this field which have taken place in recent years. The reviews include those on: novel metabolites from marine gastropods; the chemistry of marine natural products of the Halenaquinol family; secondary metabolites from Echinoderms and Bryozoans; triterpenoids and aromatic compounds from medicinal plants; chemistry and activity of sesquiterpenes from the genus Lactarius; the chemistry of bile alcohols; antifungal sesquiterpene dialdehydes; annonaceous acetogenins; nargenicin macrolides; and lignans and diarylheptanoids. Tropane alkaloids and phenolides formed by root cultures are also reviewed. Articles on natural Diels-Alder type adducts, the use of computer aided overlay for modelling the substrate binding domain of HLADH, applications of 170 NMR spectroscopy to natural product chemistry and the role of biological raw materials in synthesis are included. Volume 17 provides material of interest to natural products chemists.

Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.

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.

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. This volume concerns the proceedings of the 4th International Conference on the DV-Xá Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals, ceramics and organic materials and spectroscopy. The DV-Xá method is a Density Functional-like development, which has reached an unparalleled theoretical and practical sophistication in Japan and Korea. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments

Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is a collection of 33 selected papers from the scientific contributions presented at the 16th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI), held at Ishikawa Prefecture Museum of Art in Kanazawa, Japan, from September 11th to 17th, 2011. The volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in physics, chemistry, and biology. The breadth and depth of the scientific topics discussed during QSCP-XVI appears in the classification of the contributions in six parts: I. Fundamental Theory II. Molecular Processes III. Molecular Structure IV. Molecular Properties V. Condensed Matter VI. Biosystems. Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is written for advanced graduate students as well as for professionals in theoretical chemical physics and physical chemistry. The book covers current scientific topics in molecular, nano, material, and bio sciences and provides insights into methodological developments and applications of quantum theory in physics, chemistry, and biology that have become feasible at end of 2011.

A Quantum Approach to Alloy Design: An Exploration of Material Design and Development Based Upon Alloy Design Theory and Atomization Energy Method presents a molecular orbital approach to alloy design that is based on electronic structure calculations using the DV-X alpha cluster method and new alloying parameters obtained from these calculations. Topics discussed include alloy properties, such as corrosion resistance, shape memory effect and super-elasticity that are treated by using alloying parameters in biomedical titanium alloys. This book covers various topics of not only metals and alloys, but also metal oxides, hydrides and even hydrocarbons. In addition, important alloy properties, such as strength, corrosion resistance, hydrogen storage and catalysis are treated in view of electron theory. - Presents alloy design theory and the atomization-energy method and its use for the fundamental understanding of materials and materials design and development - Discusses, for the first time, the atomization-energy analysis of the local lattice strains introduced around alloying elements in metals - Illustrates a simplified approach to predict the structure and phases stability of new alloys/materials

A symposium on molecular orbital studies in chemical pharmacology was held at the Battelle Seattle Research Center of Batteile Memorial Institute in Seattle, Washington, U.S.A, on October 20-22, 1969. This volume is a col lection of the lectures presented at that symposium. The use of quantum mechanics to study the actions of molecules of biological importance is being developed by a number of scientists concerned with these phenomena. The advent of high speed computers has made possible the appl i cation of this technique to large molecules, of the kind important in living systems. One result of this expanded computational abi I ity has been the uti I i zation of molecular orbital theory by a group of scientists of diverse backgrounds. The lecturers at this symposium, all interested in molecular orbital theory, have backgrounds in pharmacology, physical chemistry, theoretical chemistry, bio chemistry and medicinal chemistry. The common denominator among these scientists has been the realization that they must search at the primary level of chemical events for explanations of biological phenomena. Since these events are governed to a large extent by the properties of the valence electrons of molecules, molecular orbital theory offers great promise in explaining and predicting biological phenomena. October, 1969 Lemont B. Kier Table of Contents v Preface BERNARD PULLMAN - Electrons in Nucleic Acids and their Cons- tu ent s JAMES R. HOYLAND - Semiempirical MO Theories: A Critique and 31 a Rev i ew of Progress ••••• . •••.