Download or read book An Introduction to Theoretical Chemistry written by Jack Simons and published by Cambridge University Press. This book was released on 2003-03-20 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: Textbook on modern theoretical chemistry suitable for advanced undergraduate or graduate students.

Download or read book Principles and Practices of Molecular Properties written by Patrick Norman and published by John Wiley & Sons. This book was released on 2018-01-11 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. - Simplified mathematical content and derivations for reader understanding - Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) - Accessible level for students and researchers interested in the use of quantum chemistry tools

Download or read book Chemistry from First Principles written by Jan C. A. Boeyens and published by Springer Science & Business Media. This book was released on 2008-09-11 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Chemistry from First Principles" examines the appearance of matter in its most primitive form. It features the empirical rules of chemical affinity that regulate the synthesis and properties of molecular matter, analyzes the compatibility of the theories of chemistry with the quantum and relativity theories of physics, formulates a consistent theory based on clear physical pictures and manageable mathematics to account for chemical concepts such as the structure and stability of atoms and molecules. This text also explains the self-similarity between space-time, nuclear structure, covalent assembly, biological growth, planetary systems, and galactic conformation.

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 Principles of Theoretical Chemistry with Special Reference to the Constitution of Chemical Compounds written by Ira Remsen and published by . This book was released on 1877 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Theoretical and Physical Principles of Organic Reactivity written by Addy Pross and published by Wiley-Interscience. This book was released on 1995-09-25 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: This approach to the general problem of organic reactivity combines classical organic chemistry with new theoretical ideas developed by the author. The text contains a non-mathematical description of the curve crossing model, expressed in the language of qualitative valence bond theory.

Download or read book Chemistry of Pyrotechnics written by Chris Mocella and published by CRC Press. This book was released on 2010-12-23 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Primarily driven by advancing technology and concerns for safety, advancement in the world of pyrotechnics and high-energy materials has exploded in the past 25 years. The promulgation of new government regulations places new and more stringent restrictions on the materials that may be used in energetic mixtures. These regulations now mandate numerous training programs, and initiate other actions, such as OSHA’s Process Safety Management standard, intended to eliminate accidents and incidents. Unfortunately, the US lacks an organized, broad-range academic program to cover the science and use of energetic materials and educate the next generation of pyrotechnicians. Designed as a bridge to allow a smooth and confident transition for personnel coming from a chemistry background into the practical world of explosives, Chemistry of Pyrotechnics: Basic Principles and Theory, Second Edition emphasizes basic chemical principles alongside practical, hands-on knowledge in the preparation of energetic mixtures. It examines the interactions between and adaptations of pyrotechnics to changing technology in areas such as obscuration science and low-signature flame emission. Much more than a simple how-to guide, the book discusses chemical and pyrotechnic principles, components of high-energy mixtures, and elements of ignition, propagation, and sensitivity. It offers heat compositions, including ignition mixes, delays, thermites, and propellants and investigates the production of smoke and sound as well as light and color. Promoting the growth and expansion of pyrotechnics as a science, Chemistry of Pyrotechnics: Basic Principles and Theory, Second Edition provides practitioners with the ability to apply chemical principles and logic to energetic materials and thereby make the field as productive, useful, and safe as possible.

Download or read book Density Functional Theory of Atoms and Molecules written by Robert G. Parr and published by Oxford University Press. This book was released on 1994-05-26 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

Download or read book Vibrational Spectra Principles and Applications with Emphasis on Optical Activity written by P.L. Polavarapu and published by Elsevier. This book was released on 1998-09-17 with total page 427 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book originated out of a desire to combine topics on vibrational absorption, Raman scattering, vibrational circular dichroism (VCD) and Raman optical activity (VROA) into one source. The theoretical details of these processes are presented in ten different chapters. Using dispersive and Fourier transform techniques, the instrumentation involved in these spectral measurements are given in three chapters. Major emphasis is placed on the newer techniques, i.e. VCD and VROA, with the conventional vibrational absorption and vibrational Raman scattering methods incorporated as natural parts of the newer methods.Features of this book:• Comprehensive coverage of vibrational circular dichroism and vibrational Raman optical activity.• Coverage of theoretical and instrumental details.• A comprehensive survey of VCD and VROA applications is included, so that the reader can get an overview of theory, instrumentation and applications in one source.The topics covered are of an advanced level, which makes this book invaluable for graduate students and practising scientists in vibrational spectroscopy.

Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.

Download or read book Principles of Quantum Mechanics written by Donald D. Fitts and published by Cambridge University Press. This book was released on 1999-08-26 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text presents a rigorous mathematical account of the principles of quantum mechanics, in particular as applied to chemistry and chemical physics. Applications are used as illustrations of the basic theory. The first two chapters serve as an introduction to quantum theory, although it is assumed that the reader has been exposed to elementary quantum mechanics as part of an undergraduate physical chemistry or atomic physics course. Following a discussion of wave motion leading to Schrödinger's wave mechanics, the postulates of quantum mechanics are presented along with essential mathematical concepts and techniques. The postulates are rigorously applied to the harmonic oscillator, angular momentum, the hydrogen atom, the variation method, perturbation theory, and nuclear motion. Modern theoretical concepts such as hermitian operators, Hilbert space, Dirac notation, and ladder operators are introduced and used throughout. This text is appropriate for beginning graduate students in chemistry, chemical physics, molecular physics and materials science.

Download or read book Principles of Inorganic Chemistry written by Brian W. Pfennig and published by John Wiley & Sons. This book was released on 2015-03-30 with total page 761 pages. Available in PDF, EPUB and Kindle. Book excerpt: Aimed at senior undergraduates and first-year graduate students, this book offers a principles-based approach to inorganic chemistry that, unlike other texts, uses chemical applications of group theory and molecular orbital theory throughout as an underlying framework. This highly physical approach allows students to derive the greatest benefit of topics such as molecular orbital acid-base theory, band theory of solids, and inorganic photochemistry, to name a few. Takes a principles-based, group and molecular orbital theory approach to inorganic chemistry The first inorganic chemistry textbook to provide a thorough treatment of group theory, a topic usually relegated to only one or two chapters of texts, giving it only a cursory overview Covers atomic and molecular term symbols, symmetry coordinates in vibrational spectroscopy using the projection operator method, polyatomic MO theory, band theory, and Tanabe-Sugano diagrams Includes a heavy dose of group theory in the primary inorganic textbook, most of the pedagogical benefits of integration and reinforcement of this material in the treatment of other topics, such as frontier MO acid--base theory, band theory of solids, inorganic photochemistry, the Jahn-Teller effect, and Wade's rules are fully realized Very physical in nature compare to other textbooks in the field, taking the time to go through mathematical derivations and to compare and contrast different theories of bonding in order to allow for a more rigorous treatment of their application to molecular structure, bonding, and spectroscopy Informal and engaging writing style; worked examples throughout the text; unanswered problems in every chapter; contains a generous use of informative, colorful illustrations

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 Electron Density and Bonding in Crystals written by V.G Tsirelson and published by CRC Press. This book was released on 1996-01-01 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry provides a comprehensive, unified account of the use of diffraction techniques to determine the distribution of electrons in crystals. The book discusses theoretical and practical techniques, the application of electron density studies to chemical bonding, and the determination of the physical properties of condensed matter. The book features the authors' own key contributions to the subject as well a thorough, critical summary of the extensive literature on electron density and bonding. Logically organized, coverage ranges from the theoretical and experimental basis of electron density determination to its impact on investigations of the nature of the chemical bond and its uses in determining electromagnetic and optical properties of crystals. The main text is supplemented by appendices that provide clear, concise guidance on aspects such as systems of units, quantum theory of atomic vibrations, atomic orbitals, and creation and annihilation operators. The result is a valuable compendium of modern knowledge on electron density distributions, making this reference a standard for crystallographers, condensed matter physicists, theoretical chemists, and materials scientists.

Download or read book Chemical Principles written by Richard Earl Dickerson and published by Benjamin-Cummings Publishing Company. This book was released on 1979 with total page 1060 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.