Introduction to Computational Physical Chemistry

Author: Joshua Schrier
Publisher: University Science Books
ISBN: 9781938787904
Format: PDF, ePub, Docs
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This book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional "solve a bunch of equations for a very simple model" approach and the computational methods that are used to solve research problems. While some recent textbooks include exercises using pre-packaged Hartree-Fock/DFT calculations, this is largely limited to giving students a proverbial black box. The DIY (do-it-yourself) approach taken in this book helps student gain understanding by building their own simulations from scratch. The reader of this book should come away with the ability to apply and adapt these techniques in computational chemistry to his or her own research problems, and have an enhanced ability to critically evaluate other computational results. This book is mainly intended to be used in conjunction with an existing physical chemistry text, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.

Introduction to Computational Chemistry

Author: Frank Jensen
Publisher: John Wiley & Sons
ISBN: 0470058048
Format: PDF, Kindle
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Introduction to Computational Chemistry, Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.

Computational Methods in Physics Chemistry and Biology

Author: Paul Harrison
Publisher: John Wiley & Sons
ISBN: 9780471495628
Format: PDF, ePub
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Providing an accessible introduction to a range of modern computational techniques, this book is perfect for anyone with only a limited knowledge of physics. It leads readers through a series of examples, problems, and practical-based tasks covering the basics to more complex ideas and techniques. The focus is placed on the dynamic area of modern physics, helping readers understand the power and uses of computational physics. * Leads the reader from a basic introduction to more sophisticated techniques * Provides the skill-building exercises necessary to tackle more complex problems * Applies essential techniques to a wide range of key problems

An Introduction to Computational Physics

Author: Tao Pang
Publisher: Cambridge University Press
ISBN: 9780521485920
Format: PDF, ePub, Docs
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This advanced textbook provides an introduction to the basic methods of computational physics, as well as an overview of recent progress in several areas of scientific computing. The author presents many step-by-step examples of practical numerical methods, often with the relevant program listing. The first half of the book deals with basic computational tools and routines, covering differential equations, spectral analysis and matrix operations. Important concepts are illustrated by relevant examples at each stage. The author also discusses more advanced topics, such as Monte Carlo simulations, lattice gas methods, molecular dynamics and symbolic computing. The book includes many exercises, and it can be used as a textbook for senior undergraduate or first-year graduate courses on scientific computation. It will also be a useful reference for anyone involved in computational physics or related disciplines.

Computational Chemistry

Author: Errol G. Lewars
Publisher: Springer Science & Business Media
ISBN: 0306483912
Format: PDF, Kindle
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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.

Essentials of Computational Chemistry

Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Format: PDF, Docs
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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 Quantum Chemistry

Author: Charles M. Quinn
Publisher: Elsevier
ISBN: 9780080488530
Format: PDF
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Computational 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.

Physical Chemistry

Author: William M. Davis
Publisher: CRC Press
ISBN: 143981077X
Format: PDF, ePub
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Designed for a two-semester introductory course sequence in physical chemistry, Physical Chemistry: A Modern Introduction, Second Edition offers a streamlined introduction to the subject. Focusing on core concepts, the text stresses fundamental issues and includes basic examples rather than the myriad of applications often presented in other, more encyclopedic books. Physical chemistry need not appear as a large assortment of different, disconnected, and sometimes intimidating topics. Instead, students should see that physical chemistry provides a coherent framework for chemical knowledge, from the molecular to the macroscopic level. The book offers: Novel organization to foster student understanding, giving students the strongest sophistication in the least amount of time and preparing them to tackle more challenging topics Strong problem-solving emphasis, with numerous end-of-chapter practice exercises, over two dozen in-text worked examples, and a number of clearly identified spreadsheet exercises A quick review in calculus, via an appendix providing the necessary mathematical background for the study of physical chemistry Powerful streamlined development of group theory and advanced topics in quantum mechanics, via appendices covering molecular symmetry and special quantum mechanical approaches