Download or read book Electronic Structure Principles and Applications written by Francesc Muñoz and published by Universitat Illes Balears. This book was released on 2008 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a compilation of detailed abstracts of all the papers presented at the Sixth ESPA Congress 3008 (Electronic Structure: Principles and Applications) held in Palma between September 2 and 5, 2008. Organised by the University of the Balearic Island’s Vice-Chancellor’s Office for Research and the Department of Chemistry, the congress was held with the collaboration of the Ministry of Science and Innovation, the Balearic Government’s Ministry of the Economy, Treasury and Innovation, the Palma Municipal Council and Sa Nostra, Caixa de Balears and was attended by 102 of the most prestigious international experts.
Download or read book 8th Congress on Electronic Structure Principles and Applications ESPA 2012 written by Juan J. Novoa and published by Springer Science & Business Media. This book was released on 2013-10-16 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume collects research findings presented at the 8th Edition of the Electronic Structure: Principles and Applications (ESPA-2012) International Conference, held in Barcelona, Spain on June 26-29, 2012. The contributions cover research work on methods and fundamentals of theoretical chemistry, chemical reactivity, bimolecular modeling, and materials science. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.
Download or read book 9th Congress on Electronic Structure Principles and Applications ESPA 2014 written by Manuel F. Ruiz-Lopez and published by Springer. This book was released on 2016-03-04 with total page 229 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume collects research findings presented at the 9th Edition of the Electronic Structure: Principles and Applications (ESPA-2014) International Conference, held in Badajoz, Spain, on July 2–4, 2014. The contributions cover research work on theory, methods and foundations, materials science, structure and chemical reactivity as well as environmental effects and modelling. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
Download or read book Electronic Structure Principles and Applications written by Juan J. Novoa and published by . This book was released on 2011 with total page 141 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Electronic Structure of Materials written by Rajendra Prasad and published by Taylor & Francis. This book was released on 2013-07-23 with total page 467 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most textbooks in the field are either too advanced for students or don't adequately cover current research topics. Bridging this gap, Electronic Structure of Materials helps advanced undergraduate and graduate students understand electronic structure methods and enables them to use these techniques in their work.Developed from the author's lecture
Download or read book VIIIth Congress on Electronic Structure Principles and Applications written by and published by . This book was released on 2012 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Applications of Electronic Structure Theory written by Henry Schaefer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.
Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. - Simplified mathematical content and derivations for reader understanding - Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) - Accessible level for students and researchers interested in the use of quantum chemistry tools
Download or read book Electronic Structure of Atoms written by Amin Elsersawi and published by AuthorHouse. This book was released on 2013-02-12 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book presents the quantum theory of the electronic structure of atoms and focuses on the electronic structures and reactivity of atoms and molecules. It shows how to draw molecules such as the oxygen and water to far more complex molecules, using molecular orbital theory, and hybridization of orbitals. It gives quite clear picture of molecular polarity, together with symmetrical and unsymmetrical distribution of an atom or molecule when developing a temporary (instantaneous) dipole. The book provides a clear and comprehensive summary of oxidative and reductive processes. Electronegativity on oxidation and reduction is also introduced. Examples are provided. It enables the reader to master the principles and applications of organic functional groups. Readers will find information quickly and easily about alkanes, alkenes, alkynes and arenes. Bonding with p and s is also introduced. It explains the fundamental principles of nomenclature methods, using IUPAC (International Union of Pure and Applied Chemistry) and enables the reader to apply it accurately and with confidence. The book is replete with examples for guidance and there are extensive and complicated figures to direct the reader to nomenclature quickly. It gives hands-on chemistry activities with real-life functions. It provides clear and thorough understanding of carbohydrates, polysaccharides, starch and glycogen, cellulose and chitin, nucleotide, nitrogenous hydroxyl and phosphate, lipids, protein, ester, lipoprotein, glycolipid, steroid, mucin, etc. it is a useful reference for health professionals, practicing physicists, chemists, and materials scientists.
Download or read book Electronic Structure Calculations for Solids and Molecules written by Jorge Kohanoff and published by Cambridge University Press. This book was released on 2006-06-29 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.
Download or read book Molecular Electronic Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2000-10-26 with total page 952 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Download or read book Chemistry 2e written by Paul Flowers and published by . This book was released on 2019-02-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
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 The 6th Congress on Electronic Structure written by Manuel Yáñez and published by . This book was released on 2009 with total page 124 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ion Radical Organic Chemistry written by Zory Vlad Todres and published by CRC Press. This book was released on 2008-10-20 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt: Consolidating knowledge from a number of disciplines, Ion-Radical Organic Chemistry: Principles and Applications, Second Edition presents the recent changes that have occurred in the field since the publication of the first edition in 2003. This volume examines the formation, transformation, and application of ion-radicals in typical conditions of organic synthesis. Avoiding complex mathematics, the author explains the principles of ion-radical organic chemistry and presents an overview of organic ion-radical reactions. He reviews methods of determining ion-radical mechanisms and controlling ion-radical reactions. Wherever applicable, the text addresses issues relating to ecology and biomedical concerns as well as inorganic participants of the ion-radical organic reactions. After reviewing the nature of organic ion-radicals and their ground-state electronic structure, the book discusses their formation, the relationship between electronic structure and reactivity, mechanism and regulation of reactions, stereochemical aspects, synthetic opportunities, and practical applications. Additional topics include electronic and opto-electronic devices, organic magnets and conductors, lubricants, other materials, and reactions of industrial or biomedical importance. The book concludes by providing an outlook on possible future development in this field. Researchers and practitioners engaged in active work on synthetic or mechanistic organic chemistry and its practical applications will find this text to be invaluable in both its scope and its depth.
