Download or read book Computational Quantum Chemistry II The Group Theory Calculator written by Charles M. Quinn and published by Elsevier. This book was released on 2010-07-26 with total page 198 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the 'Spherical Shell' method, can be applied to solve a variety of problems that benefit from a group theory analysis. To complement the theory, the book is supplied with a CD-ROM (Windows TM application), on which interactive files, based on EXCEL spreadsheet technology controlled by Visual Basic code, can be used to perform straightforwardly group-theory analyses for direct application to the simplification of physical problems in Chemistry, Physics and even Engineering Science.The Group Theory Calculator Web page is located at http://www.chemistry.nuim.ie/gt_calculator.htm. The primary purpose of this Web page is to identify and resolve any problems encountered while using the MS EXCEL files on the CD-ROM (included with the book). The Web page is maintained by Charles M. Quinn and allows readers to gain updates and news relating to this publication.* A comprehensive description of the authors' revolutionary group theory and structural chemistry methodology* A unique reference/ teaching work together with a CD-ROM filled with powerful interactive files that can be applied to solve group theory problems* Valuable companion for instructors, designers and students* Contains powerful calculators that are simple to use and do not require detailed knowledge for their application
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.
Download or read book 50th Anniversary of Electron Counting Paradigms for Polyhedral Molecules written by D. Michael P. Mingos and published by Springer Nature. This book was released on 2022-01-01 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: The 50 Year Anniversary of the development of electron counting paradigms for polyhedral molecules is celebrated in two volumes of Structure and Bonding. Volume 1 covers the historical development, theoretical models and applications to boranes and metalloboranes.
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer. This book was released on 2016-09-20 with total page 739 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.
Download or read book Advances in Quantum Chemistry written by and published by Elsevier. This book was released on 2005-12-20 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed and implemented for most of the approximate wave functions used in quantum chemistry, giving a range of computational methods of varying cost and accuracy. Thus it is presently possible to calculate for example excitation energies, linear and nonlinear optical properties, one- and multi-photon transition rates, and magnetically induced transition moments for a wide range of molecules and target accuracies. These calculations aid in the interpretation of a wide range of spectroscopy including electron spin resonance, nuclear magnetic resonance and magnetic circular dichroism and general laser spectroscopy.
Download or read book Pharmaceutical Stress Testing written by Steven W. Baertschi and published by CRC Press. This book was released on 2016-04-19 with total page 626 pages. Available in PDF, EPUB and Kindle. Book excerpt: The second edition of Pharmaceutical Stress Testing: Predicting Drug Degradation provides a practical and scientific guide to designing, executing and interpreting stress testing studies for drug substance and drug product. This is the only guide available to tackle this subject in-depth. The Second Edition expands coverage from chemical stability
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.
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.
Download or read book Proceedings of NECC 1979 National Educational Computing Conference written by Diana Harris and published by . This book was released on 1979 with total page 410 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Introduction to Relativistic Quantum Chemistry written by Kenneth G. Dyall and published by Oxford University Press. This book was released on 2007-04-19 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.
Download or read book Index of Conference Proceedings Received written by British Library. Lending Division and published by . This book was released on 1982 with total page 792 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Physical Chemistry Quantum Mechanics written by Horia Metiu and published by Garland Science. This book was released on 2006-02-21 with total page 513 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a new undergraduate textbook on physical chemistry by Horia Metiu published as four separate paperback volumes. These four volumes on physical chemistry combine a clear and thorough presentation of the theoretical and mathematical aspects of the subject with examples and applications drawn from current industrial and academic research. By using the computer to solve problems that include actual experimental data, the author is able to cover the subject matter at a practical level. The books closely integrate the theoretical chemistry being taught with industrial and laboratory practice. This approach enables the student to compare theoretical projections with experimental results, thereby providing a realistic grounding for future practicing chemists and engineers. Each volume of Physical Chemistry includes Mathematica¬ and Mathcad¬ Workbooks on CD-ROM. Metiu's four separate volumes-Thermodynamics, Statistical Mechanics, Kinetics, and Quantum Mechanics-offer built-in flexibility by allowing the subject to be covered in any order. These textbooks can be used to teach physical chemistry without a computer, but the experience is enriched substantially for those students who do learn how to read and write Mathematica¬ or Mathcad¬ programs. A TI-89 scientific calculator can be used to solve most of the exercises and problems.
Download or read book A Lifetime of Synergy with Theory and Experiment written by Andrew Streitwieser and published by . This book was released on 1997 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: This lively autobiography begins with the neighborhood lots of New York where the author began experimenting with organic synthesis, resulting in his first publication while he was still living with his parents. Streitwieser traces his remarkable career from his early research in "wet" chemistry at Berkeley through his work on ab initio theoretical calculations and his "invention" of an entirely new series of compounds, the uranocenes, analogs to the ferrocenes.
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1972 with total page 1052 pages. Available in PDF, EPUB and Kindle. Book excerpt: NSA is a comprehensive collection of international nuclear science and technology literature for the period 1948 through 1976, pre-dating the prestigious INIS database, which began in 1970. NSA existed as a printed product (Volumes 1-33) initially, created by DOE's predecessor, the U.S. Atomic Energy Commission (AEC). NSA includes citations to scientific and technical reports from the AEC, the U.S. Energy Research and Development Administration and its contractors, plus other agencies and international organizations, universities, and industrial and research organizations. References to books, conference proceedings, papers, patents, dissertations, engineering drawings, and journal articles from worldwide sources are also included. Abstracts and full text are provided if available.
Download or read book Computational Chemistry Using the PC written by Donald Rogers and published by VCH Publishers. This book was released on 1994 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to computational chemistry, molecular orbital calculations and molecular mechanics. This second edition takes in recent developments in hardware and software. The book includes a disk with about 50 complete projects and selected output files suitable for self-study.
Download or read book Mathematics and Computation written by Avi Wigderson and published by Princeton University Press. This book was released on 2019-10-29 with total page 434 pages. Available in PDF, EPUB and Kindle. Book excerpt: From the winner of the Turing Award and the Abel Prize, an introduction to computational complexity theory, its connections and interactions with mathematics, and its central role in the natural and social sciences, technology, and philosophy Mathematics and Computation provides a broad, conceptual overview of computational complexity theory—the mathematical study of efficient computation. With important practical applications to computer science and industry, computational complexity theory has evolved into a highly interdisciplinary field, with strong links to most mathematical areas and to a growing number of scientific endeavors. Avi Wigderson takes a sweeping survey of complexity theory, emphasizing the field’s insights and challenges. He explains the ideas and motivations leading to key models, notions, and results. In particular, he looks at algorithms and complexity, computations and proofs, randomness and interaction, quantum and arithmetic computation, and cryptography and learning, all as parts of a cohesive whole with numerous cross-influences. Wigderson illustrates the immense breadth of the field, its beauty and richness, and its diverse and growing interactions with other areas of mathematics. He ends with a comprehensive look at the theory of computation, its methodology and aspirations, and the unique and fundamental ways in which it has shaped and will further shape science, technology, and society. For further reading, an extensive bibliography is provided for all topics covered. Mathematics and Computation is useful for undergraduate and graduate students in mathematics, computer science, and related fields, as well as researchers and teachers in these fields. Many parts require little background, and serve as an invitation to newcomers seeking an introduction to the theory of computation. Comprehensive coverage of computational complexity theory, and beyond High-level, intuitive exposition, which brings conceptual clarity to this central and dynamic scientific discipline Historical accounts of the evolution and motivations of central concepts and models A broad view of the theory of computation's influence on science, technology, and society Extensive bibliography
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1991 with total page 1460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
