Chemical Theory for Beginners
Author: Leonard Dobbin
Publisher:
Published: 1900
Total Pages: 256
ISBN-13:
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Quantum Theory for Chemical Applications
Author: Jochen Autschbach
Publisher: Oxford University Press, USA
Published: 2020-09-17
Total Pages: 756
ISBN-13: 0190920807
DOWNLOAD EBOOK"Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--
Modern Quantum Chemistry
Author: Attila Szabo
Publisher: Courier Corporation
Published: 2012-06-08
Total Pages: 484
ISBN-13: 0486134598
DOWNLOAD EBOOKThis 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.
Introduction to Chemistry
Author: Morris Hein
Publisher:
Published: 2011
Total Pages: 736
ISBN-13: 9780470505915
DOWNLOAD EBOOKLearning the fundamentals of chemistry can be a difficult task to undertake for health professionals. For over 35 years, this book has helped them master the chemistry skills they need to succeed. It provides them with clear and logical explanations of chemical concepts and problem solving.
Computational Chemistry
Author: Errol G. Lewars
Publisher: Springer Science & Business Media
Published: 2007-05-08
Total Pages: 474
ISBN-13: 0306483912
DOWNLOAD EBOOKComputational 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.
Theory and Applications of Computational Chemistry
Author: Clifford Dykstra
Publisher: Elsevier
Published: 2011-10-13
Total Pages: 1336
ISBN-13: 0080456243
DOWNLOAD EBOOKComputational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Chemistry of Pyrotechnics
Author: Chris Mocella
Publisher: CRC Press
Published: 2010-12-23
Total Pages: 248
ISBN-13: 1420018094
DOWNLOAD EBOOKPrimarily 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.
Computational Quantum Chemistry
Author: Charles M. Quinn
Publisher: Elsevier
Published: 2002-02-28
Total Pages: 246
ISBN-13: 0080488536
DOWNLOAD EBOOKComputational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations.This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.
Chemical Graph Theory
Author: D Bonchev
Publisher: Routledge
Published: 2018-05-11
Total Pages: 310
ISBN-13: 1351461591
DOWNLOAD EBOOKThis volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications. Chapter 1 provides a historical setting for the current upsurge of interest in chemical graph theory. Chapter 2 gives a full background of the basic ideas and mathematical formalism of graph theory and includes such chemically relevant notions as connectedness, graph matrix representations, metric properties, symmetry and operations on graphs. This is followed by a discussion on chemical nomenclature and the trends in its rationalization by using graph theory, which has important implications for the storage and retrieval of chemical information. This volume also contains a detailed discussion of the relevance of graph-theoretical polynomials; it describes methodologies for the enumeration of isomers, incorporating the classical Polya method, as well as more recent approaches.
Chemical Reactions
Author: Antonio Laganà
Publisher: Springer
Published: 2018-01-17
Total Pages: 219
ISBN-13: 3319623567
DOWNLOAD EBOOKThis graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.
