Download or read book Semi empirical Methods of Quantum Chemistry written by Joanna Sadlej and published by . This book was released on 1985 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer. This book was released on 1977-04-01 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.
Download or read book Semi empirical methods in quantum chemistry applied to bimolecu written by Renier Nicolaas Van Der Neut and published by . This book was released on 19?? with total page 104 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Semi empirical methods of quantum chemistry written by and published by . This book was released on 1985 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 Semi Empirical Methods in Quantum Chemistry written by Reinier N. van der Neut and published by . This book was released on 1975 with total page 94 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Semi empirical Methods in Quantum Chemistry Applied to Bimolecular Reactions Proefschrift written by Reinier Nicolaas van der Neut and published by . This book was released on 1975 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Orbitals and their Energies Studied by the Semiempirical HAM Method written by Einar Lindholm and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photo electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we ( together with C. Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero atoms appeared to be difficult. One of us ( L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept. The self-repulsion was compensated by a term "-1". The §~~2~~_~ff2E~, HAM/2 [2] , started from the total energy E:. of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way.
Download or read book Computational Medicinal Chemistry for Drug Discovery written by Patrick Bultinck and published by CRC Press. This book was released on 2003-12-17 with total page 844 pages. Available in PDF, EPUB and Kindle. Book excerpt: Observing computational chemistry's proven value to the introduction of new medicines, Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than 50 preeminent scientists, this book surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. It also examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
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 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.
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.
Download or read book Computational Methods for Large Molecules and Localized States in Solids written by F. Herman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 387 pages. Available in PDF, EPUB and Kindle. Book excerpt: During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological importance, as well as to selected solid state problems involving localized electronic states. In creasingly, solid state physicists are adopting a molecular point of view in attempting to understand the nature of electronic states associated with (a) isolated structural and chemical defects in solids; (b) surfaces and interfaces; and (c) bulk disordered solids, most notably amorphous semiconductors. Moreover, many concepts and methods already widely used in solid state physics are being adapted to molecular problems. These adaptations include pseudopotentials, statistical exchange approxi mations, muffin-tin model potentials, and multiple scattering and cellular methods. In addition, many new approaches are being de vised to deal with progressively more complex molecular and local ized electronic state problems.
Download or read book Computational Quantum Chemistry written by Masoud Soroush and published by Elsevier. This book was released on 2018-10-16 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles Accessibly presents CQC methods applicable to polymerization reactions Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering
Download or read book Quantum Mechanics in Chemistry written by Melvin W. Hanna and published by Addison Wesley Longman. This book was released on 1969 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Includes bibliographical references.
Download or read book A Comparative Study of Current Methods in Semi empirical Quantum Chemistry written by Judy Kuan Young and published by . This book was released on 1972 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt:
