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A Survey Of Some Empirical And Semi Empirical Interatomic And Intermolecular Potentials Classic Reprint
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Book Synopsis Monthly Catalog of United States Government Publications by : United States. Superintendent of Documents
Download or read book Monthly Catalog of United States Government Publications written by United States. Superintendent of Documents and published by . This book was released on 1966-07 with total page 1194 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis A Survey of Some Empirical and Semi-empirical Interatomic and Intermolecular Potentials by : Benjamin Moses Axilrod
Download or read book A Survey of Some Empirical and Semi-empirical Interatomic and Intermolecular Potentials written by Benjamin Moses Axilrod and published by . This book was released on 1966 with total page 60 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Intermolecular and Surface Forces by : Jacob N. Israelachvili
Download or read book Intermolecular and Surface Forces written by Jacob N. Israelachvili and published by Academic Press. This book was released on 2011-07-22 with total page 708 pages. Available in PDF, EPUB and Kindle. Book excerpt: Intermolecular and Surface Forces describes the role of various intermolecular and interparticle forces in determining the properties of simple systems such as gases, liquids and solids, with a special focus on more complex colloidal, polymeric and biological systems. The book provides a thorough foundation in theories and concepts of intermolecular forces, allowing researchers and students to recognize which forces are important in any particular system, as well as how to control these forces. This third edition is expanded into three sections and contains five new chapters over the previous edition. - Starts from the basics and builds up to more complex systems - Covers all aspects of intermolecular and interparticle forces both at the fundamental and applied levels - Multidisciplinary approach: bringing together and unifying phenomena from different fields - This new edition has an expanded Part III and new chapters on non-equilibrium (dynamic) interactions, and tribology (friction forces)
Book Synopsis Essentials of Computational Chemistry by : Christopher J. Cramer
Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Book Synopsis Chemical and Biochemical Applications by : Pierre Laszlo
Download or read book Chemical and Biochemical Applications written by Pierre Laszlo and published by Elsevier. This book was released on 2012-12-02 with total page 317 pages. Available in PDF, EPUB and Kindle. Book excerpt: NMR of Newly Accessible Nuclei, Volume 1: Chemical and Biochemical Applications is a 10-chapter text that explores the properties, advantages, developments, and chemical and biochemical applications of NMR technique. This book describes first the operation of an NMR spectrometer under its two aspects, namely, the instrumental and the computational aspects. The next chapters are devoted to some of the most important pulse sequences. The discussion then shifts to the various factors determining the position of the observed absorption and those responsible for the various relaxation processes. The last chapters deal with the specific applications of NMR, including in cation salvation, calcium-binding proteins, polyelectrolyte systems, halogens, and antibiotic ionophores. This book is of value to inorganic and analytical chemists, and biophysicists.
Book Synopsis Density Functional Theory by : David S. Sholl
Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Book Synopsis Computational Methods for Large Systems by : Jeffrey R. Reimers
Download or read book Computational Methods for Large Systems written by Jeffrey R. Reimers and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
Book Synopsis Government Reports Announcements by :
Download or read book Government Reports Announcements written by and published by . This book was released on 1974 with total page 1000 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Applications of Electronic Structure Theory by : Henry Schaefer
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.
Author :Andrei B. Koudriavtsev Publisher :Springer Science & Business Media ISBN 13 :3642567703 Total Pages :342 pages Book Rating :4.6/5 (425 download)
Book Synopsis The Law of Mass Action by : Andrei B. Koudriavtsev
Download or read book The Law of Mass Action written by Andrei B. Koudriavtsev and published by Springer Science & Business Media. This book was released on 2011-06-27 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: 'Why are atoms so small?' asks 'naive physicist' in Erwin Schrodinger's book 'What is Life? The Physical Aspect of the Living Cell'. 'The question is wrong' answers the author, 'the actual problem is why we are built of such an enormous number of these particles'. The idea that everything is built of atoms is quite an old one. It seems that l Democritus himself borrowed it from some obscure Phoenician source . The arguments for the existence of small indivisible units of matter were quite simple. 2 According to Lucretius observable matter would disappear by 'wear and tear' (the world exists for a sufficiently long, if not infinitely long time) unless there are some units which cannot be further split into parts. th However, in the middle of the 19 century any reference to the atomic structure of matter was considered among European physicists as a sign of extremely bad taste and provinciality. The hypothesis of the ancient Greeks (for Lucretius had translated Epicurean philosophy into Latin hexameters) was at that time seen as bringing nothing positive to exact science. The properties of gaseous, liquid and solid bodies, as well as the behaviour of heat and energy, were successfully described by the rapidly developing science of thermodynamics.
Book Synopsis Government Reports Announcements by :
Download or read book Government Reports Announcements written by and published by . This book was released on 1973 with total page 1368 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 474 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 Zeitschrift Für Kristallographie by :
Download or read book Zeitschrift Für Kristallographie written by and published by . This book was released on 1984 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum Chemistry in the Age of Machine Learning by : Pavlo O. Dral
Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry
Book Synopsis Government Reports Announcements & Index by :
Download or read book Government Reports Announcements & Index written by and published by . This book was released on 1974 with total page 952 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Surface Science by : Charles P. Norris
Download or read book Surface Science written by Charles P. Norris and published by . This book was released on 2005 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This new book covers the physics and chemistry of surfaces. The scope includes the structure, thermodynamics, and mobility of clean surfaces, as well as the interaction of gas molecules with solid surfaces. The energetic particle interactions that are the basis for the majority of techniques developed to reveal the structure and chemistry of surfaces are explored including auger electron spectroscopy, photoelectron spectroscopy, inelastic scattering of electrons and ions, low energy electron diffraction, scanning probe microscopy, and interfacial segregation. Crystal nucleation and growth are also considered. Principles such as adsorption, desorption and reactions between adsorbates are examined, with coverage also of new developments in the growth of epitaxial, and Langmuir-Blodgett films, as well as treatment of the etching of surfaces. Modern analytical techniques and applications to thin films and nanostructures are included. The latest in-depth research from around the world is presented.
Book Synopsis March's Advanced Organic Chemistry by : Michael B. Smith
Download or read book March's Advanced Organic Chemistry written by Michael B. Smith and published by John Wiley & Sons. This book was released on 2007-01-29 with total page 2379 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Sixth Edition of a classic in organic chemistry continues its tradition of excellence Now in its sixth edition, March's Advanced Organic Chemistry remains the gold standard in organic chemistry. Throughout its six editions, students and chemists from around the world have relied on it as an essential resource for planning and executing synthetic reactions. The Sixth Edition brings the text completely current with the most recent organic reactions. In addition, the references have been updated to enable readers to find the latest primary and review literature with ease. New features include: More than 25,000 references to the literature to facilitate further research Revised mechanisms, where required, that explain concepts in clear modern terms Revisions and updates to each chapter to bring them all fully up to date with the latest reactions and discoveries A revised Appendix B to facilitate correlating chapter sections with synthetic transformations
