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Proceedings Of Mest 2012 Exponential Type Orbitals For Molecular Electronic Structure Theory
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Book Synopsis Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory by :
Download or read book Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory written by and published by Academic Press. This book was released on 2013-11-19 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine
Book Synopsis Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry by : Philip E. Hoggan
Download or read book Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry written by Philip E. Hoggan and published by Academic Press. This book was released on 2014-01-03 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine
Book Synopsis Recent Advances In Computational Chemistry: Molecular Integrals Over Slater Orbitals by : Telhat Ozdogan
Download or read book Recent Advances In Computational Chemistry: Molecular Integrals Over Slater Orbitals written by Telhat Ozdogan and published by . This book was released on 2008-01-01 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: The object of this book is to present the methods used in the evaluation of molecular integrals over Slater orbitals, which occur in quantum chemical calculations of atoms, molecules and solids. The evaluation of molecular integrals is a dynamic research field at the heart of the computational chemistry, namely quantum theory of molecular electronic structure. One of the main difficulties in the application of rigorous quantum mechanical methods to the study of the electronic structure of polyatomic molecules has been the evaluation of molecular integrals. The use of Slater functions in molecular calculations was hindered in the 1950s by the enormous computational complexity of molecular integrals, due to the lack of advances in applied mathematics and computer technology. Soon in the 1950s the pragmatic solution was chosen: Slater orbitals were replaced by Gaussian ones in molecular calculations. This situation has been maintained along the last four decades, but it is changing at present and it seems to be inverted in the near future. The fundamental properties of atomic and molecular wave functions, such as nuclear and electron-electron cusps, exponential decay at infinity are known and it is relatively hard to find trial functions to satisfy them. Atom centered Slater functions help to describe the critical region around the nuclei efficiently, hence these have been used in a majority of quantum chemical studies of molecules. This type of basis function is particularly well-suited for atomic and molecular calculations. From the 1990s up to today, many efforts have been made by several groups to elaborate effective procedures for efficient calculation of molecular integrals over Slater orbitals and fructified in new programs for polyatomic molecules that already perform more efficiently than those using Gaussian orbitals in some applications. One of the most promising applications of Slater functions is the highly accurate determination of the electronic energy of ground and excited states, and diverse properties of atoms and molecules using explicit correlated wave functions. In particular the Hylleraas-Configuration Interaction (Hy-CI) method is considered as a generalization of the conventional CI procedure and can be extended to larger systems. Several chapters of this book are devoted to the analytical evaluation of the appearing integrals in the Hy-CI method. We have organized the molecular integrals in this book into the parts: history, atomic integrals, molecular integrals, relativistic integrals and integrals of properties. The integrals are correlated und uncorrelated. In all chapters new recent methods are presented by the authors, and a main topic is reviewed. The first chapter is a delighting historical review about Slater orbitals and the first and recent computer programs. The second chapter is a magnificent mathematical review of all integration methods over correlated atomic wave functions, which is extremely valuable for present and future scientists in this field. The evaluation of new molecular integrals over Slater orbitals with the flexibility of including also non-integer powers is the topic of the third chapter. Some mathematical techniques which can be helpful in the evaluation of correlated and uncorrelated molecular integrals, like the Hamiltonian in Hylleraas coordinates, appear in the fourth chapter. The fifth chapter accounts all the techniques which have been actually programmed in a molecular computer program, including discussions of their efficiency and performance. It gives a deep insight into the actual practical situation. The sixth chapter compiles the results of the only general method of evaluation of all appearing integrals in two-center molecules using the Hy-CI method. Relativistic integrals occurring in the Hy-CI method for the Dirac-Coulomb Hamiltonian are developed in the seventh chapter. In the chapter eight Coulomb integrals for the case of different orbital exponents are evaluated using the Fourier transform method. Finally, the last chapter is dedicated to the calculation of electric multipole moments using Slater orbitals. We believe that the advance of quantum chemistry depends on the efficient evaluation of molecular integrals over Slater orbitals. It is a pleasant duty to acknowledge here in part the wide assistance we have received from Prof. Peter Otto from the University Erlangen-Nürnberg, Germany, Prof. Nazmi Turan Okumusoglu, Rector of Rize University, Turkey, and The Scientific and Technological Research Council of Turkey (TUBITAK), and Prof. Philip E. Hoggan, Clermont University, France.
Book Synopsis Electronic Structure of Quantum Confined Atoms and Molecules by : K.D. Sen
Download or read book Electronic Structure of Quantum Confined Atoms and Molecules written by K.D. Sen and published by Springer. This book was released on 2014-09-19 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
Book Synopsis Computational Chemistry by : Errol G. Lewars
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 471 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Book Synopsis Quantities, Units and Symbols in Physical Chemistry by : E Richard Cohen
Download or read book Quantities, Units and Symbols in Physical Chemistry written by E Richard Cohen and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first IUPAC Manual of Symbols and Terminology for Physicochemical Quantities and Units (the Green Book) of which this is the direct successor, was published in 1969, with the object of 'securing clarity and precision, and wider agreement in the use of symbols, by chemists in different countries, among physicists, chemists and engineers, and by editors of scientific journals'. Subsequent revisions have taken account of many developments in the field, culminating in the major extension and revision represented by the 1988 edition under the simplified title Quantities, Units and Symbols in Physical Chemistry. This 2007, Third Edition, is a further revision of the material which reflects the experience of the contributors with the previous editions. The book has been systematically brought up to date and new sections have been added. It strives to improve the exchange of scientific information among the readers in different disciplines and across different nations. In a rapidly expanding volume of scientific literature where each discipline has a tendency to retreat into its own jargon this book attempts to provide a readable compilation of widely used terms and symbols from many sources together with brief understandable definitions. This is the definitive guide for scientists and organizations working across a multitude of disciplines requiring internationally approved nomenclature.
Book Synopsis Recent Developments and Applications of Modern Density Functional Theory by : Jorge M. Seminario
Download or read book Recent Developments and Applications of Modern Density Functional Theory written by Jorge M. Seminario and published by Elsevier. This book was released on 1996-11-18 with total page 835 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
Book Synopsis Molecular Quantum Mechanics by : Peter W. Atkins
Download or read book Molecular Quantum Mechanics written by Peter W. Atkins and published by Oxford University Press. This book was released on 2011 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.
Book Synopsis State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More by :
Download or read book State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More written by and published by Academic Press. This book was released on 2019-09-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology Features detailed reviews written by leading international researchers
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 Computational Quantum Chemistry by : Joseph J W McDouall
Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.
Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Book Synopsis Computational Organic Chemistry by : Steven M. Bachrach
Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-04-07 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
Book Synopsis Density Functional Theory in Quantum Chemistry by : Takao Tsuneda
Download or read book Density Functional Theory in Quantum Chemistry written by Takao Tsuneda and published by Springer Science & Business Media. This book was released on 2014-02-18 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.
Book Synopsis Computational Techniques for Analytical Chemistry and Bioanalysis by : Philippe B. Wilson
Download or read book Computational Techniques for Analytical Chemistry and Bioanalysis written by Philippe B. Wilson and published by Royal Society of Chemistry. This book was released on 2020-12-10 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.
Book Synopsis Advances in the Theory of Quantum Systems in Chemistry and Physics by : Philip E. Hoggan
Download or read book Advances in the Theory of Quantum Systems in Chemistry and Physics written by Philip E. Hoggan and published by Springer Science & Business Media. This book was released on 2011-11-16 with total page 630 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This 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 chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. Advances in the Theory of Quantum Systems in Chemistry and Physics is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010.
Book Synopsis Electronic and structural properties of nanoclusters by : Alexey Tal
Download or read book Electronic and structural properties of nanoclusters written by Alexey Tal and published by Linköping University Electronic Press. This book was released on 2018-03-15 with total page 78 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanoclusters have gained a huge interest due to their unique properties. They represent an intermediate state between an atom and a solid, which manifests itself in their atomic configurations and electronic structure. The applications of nanoclusters require detailed understanding of their properties and strongly depend on the ability to control their synthesis process. Significant effort has been invested in modelling of nanoclusters properties. However, the complexity of these systems is such that many aspects of their growth process and properties are yet to be understood. My thesis focuses on describing structural and electronic properties of nanoclusters. In particular, the model for nanoparticles growth in plasma condition is developed and applied, allowing to describe the influence of the plasma conditions on the evaporation, growth and morphological transformation processes. The mechanism driving the morphology transition from icosahedral to decahedral phase is suggested based on force-fields models. Spectroscopic methods allow for precise characterization of nanoclusters and constitute an important tool for analysis of their electronic structure of valence band as well as core-states. The special attention in the thesis is paid to the core-states of nanoclusters and influences that affect them. In particular, the effects of local coordination, interatomic distances and confinement effects are investigated in metal nanoclusters by density functional theory methods. These effects and their contribution to spectroscopic features of nanoclusters in X-ray photoemission are modelled. The relation between the reactivity of nanoclusters and their spectroscopic features calculated in different approximations are revealed and explained. Ceria is a very important system for many applications due to the ability of cerium atoms to change their oxidation state depending on the environment. The shift of the oxidation state and its effects on the core-states is examined with X-ray absorption measurements and modelling allowing to build a rigid foundation for interpretation of the measured spectra and characterization of electronic structure of ceria nanoparticles.
