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Author : KOCH.
Release : 2012
Genre :
Kind : eBook
Book Rating : 881/5 ( reviews)
Book Synopsis CHEMIST'S GUIDE TO DENSITY FUNCTIONAL THEORY 3E. by : KOCH.
Download or read book CHEMIST'S GUIDE TO DENSITY FUNCTIONAL THEORY 3E. written by KOCH.. This book was released on 2012. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Wolfram Koch
Release : 2015-11-18
Genre : Science
Kind : eBook
Book Rating : 819/5 ( reviews)
Book Synopsis A Chemist's Guide to Density Functional Theory by : Wolfram Koch
Download or read book A Chemist's Guide to Density Functional Theory written by Wolfram Koch. This book was released on 2015-11-18. Available in PDF, EPUB and Kindle. Book excerpt: "Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Rague Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.
Author : W. Koch
Release : 2008-08-01
Genre :
Kind : eBook
Book Rating : 466/5 ( reviews)
Book Synopsis A Chemists Guide to Density Functional Theory 3e by : W. Koch
Download or read book A Chemists Guide to Density Functional Theory 3e written by W. Koch. This book was released on 2008-08-01. Available in PDF, EPUB and Kindle. Book excerpt: This popular guide to DFT is now completely updated and revised. After providing an overview of the theoretical background, a wide range of applications are discussed. A series of worked examples show how the theory is applied in practice. A CD with the ORCA program is included.
Author : Wolfram Koch
Release : 2020-02-04
Genre : Science
Kind : eBook
Book Rating : 213/5 ( reviews)
Book Synopsis A Chemist's Guide to Density Functional Theory by : Wolfram Koch
Download or read book A Chemist's Guide to Density Functional Theory written by Wolfram Koch. This book was released on 2020-02-04. Available in PDF, EPUB and Kindle. Book excerpt: ""Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!""Paul von Ragué Schleyer""A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a.
Author : David S. Sholl
Release : 2011-09-20
Genre : Science
Kind : eBook
Book Rating : 049/5 ( reviews)
Book Synopsis Density Functional Theory by : David S. Sholl
Download or read book Density Functional Theory written by David S. Sholl. This book was released on 2011-09-20. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
