Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry
Author: David B. Cook
Publisher: Courier Corporation
Total Pages: 852
Release: 2005-08-02
Genre: Science
ISBN: 0486443078

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Computational Quantum Chemistry

Computational Quantum Chemistry
Author: Masoud Soroush
Publisher: Elsevier
Total Pages: 386
Release: 2018-10-16
Genre: Science
ISBN: 0128159847

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

Mathematics for Quantum Chemistry

Mathematics for Quantum Chemistry
Author: Jay Martin Anderson
Publisher: Courier Corporation
Total Pages: 177
Release: 2012-12-13
Genre: Science
ISBN: 0486151484

Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

Computational Chemistry of Solid State Materials

Computational Chemistry of Solid State Materials
Author: Richard Dronskowski
Publisher: John Wiley & Sons
Total Pages: 300
Release: 2008-01-08
Genre: Science
ISBN: 3527612297

This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

Modern Quantum Chemistry

Modern Quantum Chemistry
Author: Attila Szabo
Publisher: Courier Corporation
Total Pages: 484
Release: 2012-06-08
Genre: Science
ISBN: 0486134598

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.

Essentials of Computational Chemistry

Essentials of Computational Chemistry
Author: Christopher J. Cramer
Publisher: John Wiley & Sons
Total Pages: 624
Release: 2013-04-29
Genre: Science
ISBN: 1118712277

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.

Computational Chemistry

Computational Chemistry
Author: Errol G. Lewars
Publisher: Springer Science & Business Media
Total Pages: 474
Release: 2007-05-08
Genre: Science
ISBN: 0306483912

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.

Linear-Scaling Techniques in Computational Chemistry and Physics

Linear-Scaling Techniques in Computational Chemistry and Physics
Author: Robert Zaleśny
Publisher: Springer Science & Business Media
Total Pages: 522
Release: 2011-03-21
Genre: Science
ISBN: 9048128536

"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.

Orbitals, Terms and States

Orbitals, Terms and States
Author: Malcolm Gerloch
Publisher: Courier Dover Publications
Total Pages: 191
Release: 2020-08-12
Genre: Science
ISBN: 0486842312

This highly regarded text offers a fine introduction to quantum chemistry, especially for students with a limited mathematical background, and provides an excellent supplement to any chemistry text. Geared toward undergraduates in chemistry and related fields, it covers atomic and molecular spectroscopy, quantum mechanics, and bonding theory, among other topics. Mathematical explanations are presented as simply as possible, and difficult subjects are given full explanations.