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The Electronic Structure Of Organic Molecules
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Book Synopsis Electronic Structure of Organic Semiconductors by : Luís Alcácer
Download or read book Electronic Structure of Organic Semiconductors written by Luís Alcácer and published by Morgan & Claypool Publishers. This book was released on 2018-12-07 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written in the perspective of an experimental chemist, this book puts together some fundamentals from chemistry, solid state physics and quantum chemistry, to help with understanding and predicting the electronic and optical properties of organic semiconductors, both polymers and small molecules. The text is intended to assist graduate students and researchers in the field of organic electronics to use theory to design more efficient materials for organic electronic devices such as organic solar cells, light emitting diodes and field effect transistors. After addressing some basic topics in solid state physics, a comprehensive introduction to molecular orbitals and band theory leads to a description of computational methods based on Hartree-Fock and density functional theory (DFT), for predicting geometry conformations, frontier levels and energy band structures. Topological defects and transport and optical properties are then addressed, and one of the most commonly used transparent conducting polymers, PEDOT:PSS, is described in some detail as a case study.
Book Synopsis Electronic Processes in Organic Semiconductors by : Anna Köhler
Download or read book Electronic Processes in Organic Semiconductors written by Anna Köhler and published by John Wiley & Sons. This book was released on 2015-06-08 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first advanced textbook to provide a useful introduction in a brief, coherent and comprehensive way, with a focus on the fundamentals. After having read this book, students will be prepared to understand any of the many multi-authored books available in this field that discuss a particular aspect in more detail, and should also benefit from any of the textbooks in photochemistry or spectroscopy that concentrate on a particular mechanism. Based on a successful and well-proven lecture course given by one of the authors for many years, the book is clearly structured into four sections: electronic structure of organic semiconductors, charged and excited states in organic semiconductors, electronic and optical properties of organic semiconductors, and fundamentals of organic semiconductor devices.
Book Synopsis The Electronic Structure of Organic Molecules by : Thomas Edward Peacock
Download or read book The Electronic Structure of Organic Molecules written by Thomas Edward Peacock and published by Pergamon. This book was released on 1972 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modern Electronic Structure Theory And Applications In Organic Chemistry by : Ernest R Davidson
Download or read book Modern Electronic Structure Theory And Applications In Organic Chemistry written by Ernest R Davidson and published by World Scientific. This book was released on 1997-10-31 with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required.In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of β-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial σπ correlation that is known to be important in organic reactions.
Book Synopsis Electronic Structure of Organic Compounds by : Kendall N. Houk
Download or read book Electronic Structure of Organic Compounds written by Kendall N. Houk and published by Springer. This book was released on 1971-01-01 with total page 57 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Basic Organic Chemistry for the Life Sciences by : Hrvoj Vančik
Download or read book Basic Organic Chemistry for the Life Sciences written by Hrvoj Vančik and published by Springer Nature. This book was released on 2022-01-18 with total page 213 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook is designed for students of biology, molecular biology, ecology,medicine, agriculture, forestry and other professions where the knowledge of organic chemistry plays an important role. The work may also be of interest to non-professionals, as well as to teachers in high schools. The book consists of 13 chapters that cover the essentials of organic chemistry, including - basic principles of structure and constitution of organic compounds, - the elements of the nomenclature, - the concepts of the nature of chemical bond, - introductions in NMR and IR spectroscopy, - the concepts and main classes of the organic reaction mechanisms, - reactions and properties of common classes or organic compounds, - and the introduction to the chemistry of the natural organic products followed by basic principles of the reactions in living cells. This second edition includes revisions and suggestions made by the readers of the first edition and the author's colleagues. In addition, it includes substantial changes compared to the first edition. The chapter on Cycloaddition has been completed by including the other pericyclic reactions (sigmatropic rearrangements, electrocyclic reactions). The chapter on Organic Natural Products has been extended to include new section covering the principles of organic synthesis. New chapter "Organic Supramolecular and Supermolecular Structures" is added. This chapter covers the basic knowledge about the molecular recognition, supramolecular structures, and the mechanisms of the enzyme catalyzed reactions.
Book Synopsis Electronic Structure of Organic Semiconductors by : Luis Alcácer
Download or read book Electronic Structure of Organic Semiconductors written by Luis Alcácer and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Written from the perspective of an experimental chemist, this book puts together some fundamentals from chemistry, solid state physics and quantum chemistry, to help with understanding and predicting the electronic and optical properties of organic semiconductors, both polymers and small molecules. The text is intended to assist graduate students and researchers in the field of organic electronics to use theory to design more efficient materials for organic electronic devices, such as organic solar cells, light emitting diodes and field effect transistors. After addressing some basic topics in solid state physics, a comprehensive introduction to molecular orbitals and band theory leads to a description of computational methods based on Hartree-Fock and density functional theory (DFT), for predicting geometry conformations, frontier levels and energy band structures. Topological defects and transport and optical properties are then addressed, and one of the most commonly used transparent conducting polymers, PEDOT:PSS, is described in some detail as a case study.
Book Synopsis Advances in Chemical Physics, Volume 162 by : Stuart A. Rice
Download or read book Advances in Chemical Physics, Volume 162 written by Stuart A. Rice and published by John Wiley & Sons. This book was released on 2017-10-09 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. • This is the only series of volumes available that presents the cutting edge of research in chemical physics. • Includes contributions from experts in this field of research. • Contains a representative cross-section of research that questions established thinking on chemical solutions • Structured with an editorial framework that makes the book an excellent supplement to an advanced graduate class in physical chemistry or chemical physics
Book Synopsis Electronic Structure and Properties of Transition Metal Compounds by : Isaac B. Bersuker
Download or read book Electronic Structure and Properties of Transition Metal Compounds written by Isaac B. Bersuker and published by John Wiley & Sons. This book was released on 2010-12-01 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.
Book Synopsis Electronic Structure of Organic Molecules and Organic Semiconductors by : Jules W. Moskowitz
Download or read book Electronic Structure of Organic Molecules and Organic Semiconductors written by Jules W. Moskowitz and published by . This book was released on 1967 with total page 18 pages. Available in PDF, EPUB and Kindle. Book excerpt: Accurate self-consistent-field functions were computed for several small polyatomic molecules, including benzene, in a basis of Gaussian functions. All multicenter molecular integrals were calculated and the core electrons explicitly included. This work represents the first step in the theoretical study of the electronic structure of molecular crystals. (Author).
Book Synopsis Electronic Structure Calculations for Solids and Molecules by : Jorge Kohanoff
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 339 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.
Book Synopsis Electronic Structure of Organic Compounds by : Springer
Download or read book Electronic Structure of Organic Compounds written by Springer and published by Springer. This book was released on 2014-01-15 with total page 64 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Electronic Structure and Time of Flight Measurement for Organic Molecules and Polymers by : Kin-Yiu Wong
Download or read book Electronic Structure and Time of Flight Measurement for Organic Molecules and Polymers written by Kin-Yiu Wong and published by . This book was released on 2003 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Advanced Theories and Computational Approaches to the Electronic Structure of Molecules by : C.E. Dykstra
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.
Book Synopsis Methods of Electronic-Structure Calculations by : Michael Springborg
Download or read book Methods of Electronic-Structure Calculations written by Michael Springborg and published by Wiley. This book was released on 2000-07-26 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic-structure calculations of the properties of specific materials have become increasingly important over the last 30 years. Although several books on the subject have been published, it is rare to find one that covers in detail both the traditional quantum chemistry and the solid-state physics methods of electronic-structure calculations. This title bridges that gap, focusing equally on both types of method, including density-functional and Hartree-Fock-based approaches. The book is aimed at final-year undergraduate and postgraduate students of both chemistry and of physics. It describes in detail the fundamentals behind the various methods that are used in calculating electronic properties of materials, and that to some extent are commercially available. It should also be of interest to professional scientists working in related theoretical or experimental fields.
Book Synopsis International encyclopedia of physical chemistry and chemical physics by : T. E. Peacock
Download or read book International encyclopedia of physical chemistry and chemical physics written by T. E. Peacock and published by . This book was released on 1972 with total page 145 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Electronic Charges of Bonds in Organic Compounds by : G. V. Bykov
Download or read book Electronic Charges of Bonds in Organic Compounds written by G. V. Bykov and published by Elsevier. This book was released on 2016-07-04 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic Charges of Bonds in Organic Compounds discusses trends in the electronic theory of structure and reactivity of organic compounds. This book focuses on simple and diverse methods that calculate the electronic charges of bonds from the results of physical methods of investigation. This text is divided into 10 chapters. In Chapter I, brief information is provided about the work of other research workers on the electronic charges of bonds and organic compounds. Chapters II to VI elaborate on the relationship of the electronic charges of bonds to the physical and physicochemical characteristics of molecules and their structural elements. The relationship between the electronic charges of bonds and chemical properties are explained in Chapters VII to X. This publication provides a good reference for students and researchers conducting work on electronic charges of bonds and reactivity of organic compounds.
