Download and read online Introduction to Computational Physical Chemistry in PDF and EPUB 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.
Download and read online Introduction to Computational Chemistry in PDF and EPUB Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: * Polarizable force fields * Tight-binding DFT * More extensive DFT functionals, excited states and time dependent molecular properties * Accelerated Molecular Dynamics methods * Tensor decomposition methods * Cluster analysis * Reduced scaling and reduced prefactor methods
Download and read online Essentials of Computational Chemistry in PDF and EPUB 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.
Download and read online Computational Chemistry in PDF and EPUB This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book. div“/div>
Download and read online Computational Quantum Chemistry in PDF and EPUB 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.
Download and read online Introduction to Computational Materials Science in PDF and EPUB 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.
Download and read online Modern Quantum Chemistry in PDF and EPUB 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 and read online Introduction to Computational Fluid Dynamics in PDF and EPUB Introduction to Computational Fluid Dynamics is a textbook for advanced undergraduate and first year graduate students in mechanical, aerospace and chemical engineering. The book emphasizes understanding CFD through physical principles and examples. The author follows a consistent philosophy of control volume formulation of the fundamental laws of fluid motion and energy transfer, and introduces a novel notion of 'smoothing pressure correction' for solution of flow equations on collocated grids within the framework of the well-known SIMPLE algorithm. The subject matter is developed by considering pure conduction/diffusion, convective transport in 2-dimensional boundary layers and in fully elliptic flow situations and phase-change problems in succession. The book includes chapters on discretization of equations for transport of mass, momentum and energy on Cartesian, structured curvilinear and unstructured meshes, solution of discretised equations, numerical grid generation and convergence enhancement. Practising engineers will find this particularly useful for reference and for continuing education.
Download and read online Introduction to Computational Fluid Dynamics in PDF and EPUB This book is primarily for a first one-semester course on CFD; in mechanical, chemical, and aeronautical engineering. Almost all the existing books on CFD assume knowledge of mathematics in general and differential calculus as well as numerical methods in particular; thus, limiting the readership mostly to the postgraduate curriculum. In this book, an attempt is made to simplify the subject even for readers who have little or no experience in CFD, and without prior knowledge of fluid-dynamics, heattransfer and numerical-methods. The major emphasis is on simplification of the mathematics involved by presenting physical-law (instead of the traditional differential equations) based algebraic-formulations, discussions, and solution-methodology. The physical law based simplified CFD approach (proposed in this book for the first time) keeps the level of mathematics to school education, and also allows the reader to intuitively get started with the computer-programming. Another distinguishing feature of the present book is to effectively link the theory with the computer-program (code). This is done with more pictorial as well as detailed explanation of the numerical methodology. Furthermore, the present book is structured for a module-by-module code-development of the two-dimensional numerical formulation; the codes are given for 2D heat conduction, advection and convection. The present subject involves learning to develop and effectively use a product - a CFD software. The details for the CFD development presented here is the main part of a CFD software. Furthermore, CFD application and analysis are presented by carefully designed example as well as exercise problems; not only limited to fluid dynamics but also includes heat transfer. The reader is trained for a job as CFD developer as well as CFD application engineer; and can also lead to start-ups on the development of "apps" (customized CFD software) for various engineering applications. "Atul has championed the finite volume method which is now the industry standard. He knows the conventional method of discretizing differential equations but has never been satisfied with it. As a result, he has developed a principle that physical laws that characterize the differential equations should be reflected at every stage of discretization and every stage of approximation. This new CFD book is comprehensive and has a stamp of originality of the author. It will bring students closer to the subject and enable them to contribute to it." —Dr. K. Muralidhar, IIT Kanpur, INDIA
Download and read online Modern Computational Physical Chemistry in PDF and EPUB
Download and read online Theory and Applications of Computational Chemistry in PDF and EPUB Computational 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 * Looks at problems and applications in theoretical and computational chemistry * Is the perfect introduction to the field for young scientists
Download and read online Physical Chemistry in PDF and EPUB Quantum theory is introduced at the outset, and the molecular viewpoint of quantum chemistry informs the authors' investigation of physical chemistry's other main topic - thermodynamics and chemical kinetics. The book also includes examples of applications in NMR spectroscopy, lasers, photochemistry, gas-reaction dynamics and other current research topics.
Download and read online Introduction to Computational Science in PDF and EPUB Computational science is a quickly emerging field at the intersection of the sciences, computer science, and mathematics because much scientific investigation now involves computing as well as theory and experiment. However, limited educational materials exist in this field. Introduction to Computational Science fills this void with a flexible, readable textbook that assumes only a background in high school algebra and enables instructors to follow tailored pathways through the material. It is the first textbook designed specifically for an introductory course in the computational science and engineering curriculum. The text embraces two major approaches to computational science problems: System dynamics models with their global views of major systems that change with time; and cellular automaton simulations with their local views of how individuals affect individuals. While the text is generic, an extensive author-generated Web-site contains tutorials and files in a variety of software packages to accompany the text. Generic software approach in the text Web site with tutorials and files in a variety of software packages Engaging examples, exercises, and projects that explore science Additional, substantial projects for students to develop individually or in teams Consistent application of the modeling process Quick review questions and answers Projects for students to develop individually or in teams Reference sections for most modules, as well as a glossary Online instructor's manual with a test bank and solutions
Download and read online Physical Chemistry A Very Short Introduction in PDF and EPUB With the development of a variety of exciting new areas of research involving computational chemistry, nano- and smart materials, and applications of the recently discovered graphene, there can be no doubt that physical chemistry is a vitally important field. It is also perceived as the most daunting branch of chemistry, being necessarily grounded in physics and mathematics and drawing as it does on quantum mechanics, thermodynamics, and statistical thermodynamics. With his typical clarity and hardly a formula in sight, Peter Atkins' Very Short Introduction explores the contributions physical chemistry has made to all branches of chemistry. Providing an insight into its central concepts Atkins reveals the cultural contributions physical chemistry has made to our understanding of the natural world. ABOUT THE SERIES: The Very Short Introductions series from Oxford University Press contains hundreds of titles in almost every subject area. These pocket-sized books are the perfect way to get ahead in a new subject quickly. Our expert authors combine facts, analysis, perspective, new ideas, and enthusiasm to make interesting and challenging topics highly readable.
Download and read online Computational Chemistry and Molecular Modeling in PDF and EPUB 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.