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Introduction to Computational Physical Chemistry

Author: Joshua Schrier
Publisher: University Science Books
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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
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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 Quantum Chemistry

Author: Charles M. Quinn
Publisher: Elsevier
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Size: 20,30 MB
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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.


An Introduction to Computational Physics

Author: Tao Pang
Publisher: Cambridge University Press
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Size: 28,91 MB
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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
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Size: 13,84 MB
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This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "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 Hueckel 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.


Introduction to computational physics

Author: Marvin L. De Jong
Publisher: Addison-Wesley Longman
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Size: 23,35 MB
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Computational Chemistry

Author: Errol Lewars
Publisher: Springer Science & Business Media
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Size: 18,65 MB
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This work provides an overview of computational chemistry, explaining the basic underlying theory at a meaningful level that is not beyond beginners. The large number of references should make this book useful not only to undergraduates but also to graduate students and researchers.


Physical Chemistry

Author: Robert G. Mortimer
Publisher: Academic Press
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Size: 19,91 MB
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In this third edition, core applications have been added along with more recent developments in the theories of chemical reaction kinetics and molecular quantum mechanics, as well as in the experimental study of extremely rapid chemical reactions. * Fully revised concise edition covering recent developments in the field * Supports student learning with step by step explanation of fundamental principles, an appropriate level of math rigor, and pedagogical tools to aid comprehension * Encourages readers to apply theory in practical situations


Introduction to Computational Materials Science

Author: Richard LeSar
Publisher: Cambridge University Press
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Size: 24,55 MB
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Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavior. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modeling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.


Physical Chemistry

Author: Peter Atkins
Publisher: Oxford University Press
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Size: 14,32 MB
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In this essential guide for students of chemistry, Peter Atkins' Very Short Introduction explains the principles and phenomena of physical chemistry. Using few formulas, Atkins shows how physical chemistry draws its ideas from physics, quantum mechanics, and mathematics, and how it has contributed to our understanding of the natural world.