Download or read book Theoretical and Computational Aspects of Magnetic Organic Molecules written by Sambhu N. Datta and published by World Scientific. This book was released on 2014 with total page 346 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials. This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances. The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets.
Download or read book Magnetic Interactions in Molecules and Solids written by Coen de Graaf and published by Springer. This book was released on 2015-09-04 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook is the second volume in the Theoretical Chemistry and Computational Modeling series and aims to explain the theoretical basis of magnetic interactions at a level that will be useful for master students in physical, inorganic and organic chemistry. The book gives a treatment of magnetic interactions in terms of the phenomenological spin Hamiltonians that have been such powerful tools for chemistry and physics in the past half century, starting from the simple Heisenberg and Ising Hamiltonians and ending with Hamiltonians that include biquadratic, cyclic or anisotropic exchange. On the other hand, it also explains how quantum chemical methods, reaching from simple mean field methods to accurate models that include the effects of electron correlation and spin-orbit coupling, can help to understand the magnetic properties. Connecting the two perspectives is an essential aspect of the book, since it leads to a deeper understanding of the relation between physical phenomena and basic properties. It also makes clear that in many cases one can derive magnetic coupling parameters not only from experiment, but also from accurate ab initio calculations. The book starts with introducing a selection of basic concepts and tools. Throughout the book the text is interlarded with exercises, stimulating the students to not only read but also verify the assertions and perform (parts of) the derivations by themselves. In addition, each chapter ends with a number of problems that can be used to check whether the material has been understood.
Download or read book Synthon Model of Organic Chemistry and Synthesis Design written by Jaroslav Koca and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: One of the most interesting fields of mathematically oriented chemical research is the so-called computer-assisted organic synthesis design. These lecture notes elaborate the mathematical model of organic chemistry, which offers formal concepts for unambiguous description of computer algorithms for organic synthesis design including retrosynthesis and reaction mechanisms. All definitions and theorems are supplemented by many illustrative examples. The model is closely related to the course of thinking of organic chemists. These notes will be useful for all theoretically oriented organic chemists who are interested in mathematical modelling of organic chemistry and computer-assisted organic synthesis design.
Download or read book Journal of Nanoscience and Nanotechnology written by and published by . This book was released on 2002 with total page 832 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book American Doctoral Dissertations written by and published by . This book was released on 1982 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Intermolecular Forces and Their Evaluation by Perturbation Theory written by P. Arrighini and published by Springer. This book was released on 1981-09 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of these notes is to offer a modern picture of the pertur bative approach to the calculation of intermolecular forces. The point of view taken is that a perturbative series truncated at a low order can provide a valuable way for ~valuating interaction energies, especial ly if one limits oneself to the case of intermediate- and long-range distances between the interacting partners. Although the situation corresponding to short distances is essen tially left out from our presentation, the problems which are within the range of the theory form a vast and important class: a large var iety of phenomena of matter, in fact, depends on the existence of in teractions among atoms or molecules, which over a substantial range of distances should be classified as weak in comparison to the interactions occurring inside atoms or molecules. We are aware of the omission of some topics, which in principle could have been included in our review. For instance, a very scarce at tention has been paid to the analysis of problems involving interacting partners in degenerate states, which is of particular relevance in the case of interactions between excited atoms (only a rather quick presen tation of the formal apparatus of degenerate perturbation theory is in cluded in Chap. III). Interactions involving the simultaneous presence of more than two atoms (or mOlecules) have not been considered, with the consequent non-necessity of considering nonadditive effects which characterize the general N-body problem.
Download or read book Journal of Computational and Theoretical Nanoscience written by and published by . This book was released on 2004 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Graduate Programs in the Physical Sciences and Mathematics written by and published by . This book was released on 1987 with total page 708 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Perspectives in Theoretical Stereochemistry written by Ivar Ugi and published by Springer. This book was released on 1984 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Index to Theses with Abstracts Accepted for Higher Degrees by the Universities of Great Britain and Ireland and the Council for National Academic Awards written by and published by . This book was released on 2007 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Kekul Structures in Benzenoid Hydrocarbons written by Sven J. Cyvin and published by Springer. This book was released on 1988-02-10 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text is an attempt to outline the basic facts concerning Kekule structures in benzenoid hydrocarbons: their history, applica tions and especially enumeration. We further pOint out the numerous and often quite remarkable connections between this topic and various parts of combinatorics and discrete mathematics. Our book is primarily aimed toward organic and theoretical chemists interested in the enume ration of Kekule structures of conjugated hydrocarbons as well as to scientists working in the field of mathematical and computational chemistry. The book may be of some relevance also to mathematicians wishing to learn about contemporary applications of combinatorics, graph theory and other branches of discrete mathematics. In 1985, when we decided to prepare these notes for publication, we expected to be able to give a complete account of all known combi natorial formulas for the number of Kekule structures of benzenoid hydrocarbons. This turned out to be a much more difficult task than we initially realized: only in 1986 some 60 new publications appeared dealing with the enumeration of Kekule structures in benzenoids and closely related topics. In any event, we believe that we have collec ted and systematized the essential part of the presently existing results. In addition to this we were delighted to see that the topics to·which we have been devoted in the last few years nowadays form a rapidly expanding branch of mathematical chemistry which attracts the attention of a large number of researchers (both chemists and mathematicians).
Download or read book Organic Chemistry written by Waldemar Adam and published by Springer. This book was released on 1981 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Physics Briefs written by and published by . This book was released on 1993 with total page 1334 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Supercomputer Research in Chemistry and Chemical Engineering written by Klavs F. Jensen and published by . This book was released on 1987 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Magnetic Properties of Organic Materials written by Paul M. Lahti and published by Taylor & Francis. This book was released on 2023-01-20 with total page 751 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides an extensive overview of the last three decades of research on the structures and magnetic behaviors of organic and organometallic substances-building a solid foundation for future research into applications of molecular materials based on organic paramagnetic and polymeric systems. Provides the essential body of knowledge for an organically oriented materials science of electronic materials.
Download or read book Graduate Programs in the Physical Sciences Mathematics Agricultural Sciences the Environment and Natural Resources 2009 written by Peterson's and published by Peterson Nelnet Company. This book was released on 2007-11 with total page 776 pages. Available in PDF, EPUB and Kindle. Book excerpt: The six volumes of Peterson's Annual Guides to Graduate Study, the only annually updated reference work of its kind, provide wide-ranging information on the graduate and professional programs offered by accredited colleges and universities in the United States and U.S. territories and those in Canada, Mexico, Europe, and Africa that are accredited by U.S. accrediting bodies. Books 2 through 6 are divided into sections that contain one or more directories devoted to individual programs in a particular field. Book 4 contains more than 3,800 programs of study in 56 disciplines of the physical sciences, mathematics, agricultural sciences, the environment, and natural resources.
Download or read book Recent Advances In Density Functional Methods Part Ii written by Delano Pun Chong and published by World Scientific. This book was released on 1997-05-14 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.
