A Handbook Of Density Functional Theory
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A Handbook Of Density Functional Theory
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Author : N.B. Singh
language : en
Publisher: N.B. Singh
Release Date :
A Handbook Of Density Functional Theory written by N.B. Singh and has been published by N.B. Singh this book supported file pdf, txt, epub, kindle and other format this book has been release on with Science categories.
"A Handbook of Density Functional Theory" serves as an accessible and comprehensive guide for absolute beginners venturing into the realm of theoretical chemistry and computational materials science. With clear explanations and practical examples, this book demystifies the fundamental concepts and techniques of Density Functional Theory (DFT), providing readers with the essential knowledge and skills needed to embark on their journey of understanding electronic structure calculations, molecular simulations, and material properties prediction. Whether you're a student, researcher, or enthusiast, this handbook offers a valuable resource to navigate the intricacies of DFT and unlock its potential in unraveling the mysteries of matter at the atomic and molecular level.
A Chemist S Guide To Density Functional Theory
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Author : Wolfram Koch
language : en
Publisher: John Wiley & Sons
Release Date : 2015-11-18
A Chemist S Guide To Density Functional Theory written by Wolfram Koch and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-18 with Science categories.
"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.
Density Functional Theory
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Author : David S. Sholl
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-20
Density Functional Theory written by David S. Sholl and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-09-20 with Science categories.
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.
Handbook Of Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-14
Handbook Of Computational Chemistry written by Jerzy Leszczynski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-14 with Computers categories.
This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Handbook Of Conducting Polymers Fourth Edition 2 Volume Set
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Author : John R. Reynolds
language : en
Publisher: CRC Press
Release Date : 2019-11-14
Handbook Of Conducting Polymers Fourth Edition 2 Volume Set written by John R. Reynolds and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-11-14 with Technology & Engineering categories.
In the last 10 years there have been major advances in fundamental understanding and applications and a vast portfolio of new polymer structures with unique and tailored properties was developed. Work moved from a chemical repeat unit structure to one more based on structural control, new polymerization methodologies, properties, processing, and applications. The 4th Edition takes this into account and will be completely rewritten and reorganized, focusing on spin coating, spray coating, blade/slot die coating, layer-by-layer assembly, and fiber spinning methods; property characterizations of redox, interfacial, electrical, and optical phenomena; and commercial applications.
Springer Handbook Of Atomic Molecular And Optical Physics
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Author : Gordon W. F. Drake
language : en
Publisher: Springer Nature
Release Date : 2023-02-09
Springer Handbook Of Atomic Molecular And Optical Physics written by Gordon W. F. Drake and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-09 with Science categories.
Comprises a comprehensive reference source that unifies the entire fields of atomic molecular and optical (AMO) physics, assembling the principal ideas, techniques and results of the field. 92 chapters written by about 120 authors present the principal ideas, techniques and results of the field, together with a guide to the primary research literature (carefully edited to ensure a uniform coverage and style, with extensive cross-references). Along with a summary of key ideas, techniques, and results, many chapters offer diagrams of apparatus, graphs, and tables of data. From atomic spectroscopy to applications in comets, one finds contributions from over 100 authors, all leaders in their respective disciplines. Substantially updated and expanded since the original 1996 edition, it now contains several entirely new chapters covering current areas of great research interest that barely existed in 1996, such as Bose-Einstein condensation, quantum information, and cosmological variations of the fundamental constants. A fully-searchable CD- ROM version of the contents accompanies the handbook.
Dft A Formula Handbook
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Author : N.B. Singh
language : en
Publisher: N.B. Singh
Release Date :
Dft A Formula Handbook written by N.B. Singh and has been published by N.B. Singh this book supported file pdf, txt, epub, kindle and other format this book has been release on with Science categories.
"DFT: A Formula Handbook" is an essential reference guide that distills the complexities of Discrete Fourier Transform (DFT) into clear and concise formulas. Covering key concepts such as signal processing, spectral analysis, and frequency domain representation, this handbook provides quick access to essential equations and principles needed for understanding and applying DFT in various fields. Whether you're a student, researcher, or professional in engineering, physics, or signal processing, this book serves as a valuable resource for mastering the fundamental aspects of DFT and its practical applications.
Handbook On The Physics And Chemistry Of Rare Earths
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Author : Jean-Claude G. Bunzli
language : en
Publisher: North Holland
Release Date : 2019-11-20
Handbook On The Physics And Chemistry Of Rare Earths written by Jean-Claude G. Bunzli and has been published by North Holland this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-11-20 with Science categories.
Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 56, is a continuous series of books covering all aspects of rare earth science, including chemistry, life sciences, materials science and physics. The book's main emphasis is on rare earth elements [Sc, Y, and the lanthanides (La through Lu], but whenever relevant, information is also included on the closely related actinide elements. Individual chapters in this release include Lanthanide Molecules for Spin-based Quantum Technologies, Modeling Intramolecular Energy Transfer in Lanthanide Chelates: A Critical Review and Recent Advances, and Superconducting Uranium-Based Materials.
Handbook Of Magnetic Hybrid Nanoalloys And Their Nanocomposites
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Author : Sabu Thomas
language : en
Publisher: Springer Nature
Release Date : 2022-10-27
Handbook Of Magnetic Hybrid Nanoalloys And Their Nanocomposites written by Sabu Thomas and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-10-27 with Technology & Engineering categories.
This comprehensive reference work satisfies the need for in-depth and multidisciplinary coverage of the current state of the art of magnetic hybrid nanoalloys (MHNAs) and their polymer and ceramic nanocomposites. MHNAs represent one of the most challenging research areas in modern science and technology. These materials are stiff and strong with remarkable electronic, mechanical, electrical, thermal and biocompatible properties, and a high potential for multifunctional applications ranging from industry to medicine. The peer-reviewed literature is already extensive, witnessing rapid progress in experimental and theoretical studies on fundamental properties as well as various advanced applications. Part 1 covers theory, modelling, and synthesis (growth and alloying mechanisms) of MHNAs. Formation mechanisms of magneto-electric multiferroic materials, magnetic carbon nanotube (CNTs), and perovskite materials, which are a novel class of next-generation multifunctional nanomaterials, are discussed. The second part focuses on characterization techniques for electrical and dielectrical, rheological, biocompatibility, and other properties, as well as applications in the industrial, agricultural, environmental, and biomedical sectors. Finally, life cycle assessment is considered as essential to the development of nanomaterials and nanoproducts from MHNAs. Advanced undergraduate and graduate students, researchers, and other professionals in the fields of materials science and engineering, polymer science, surface science, bioengineering, and chemical engineering will find comprehensive and authoritative information for solving fundamental and applied problems in the characterization and use of these multifunctional nanomaterials.
Electron Localization Delocalization Matrices
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Author : Chérif F. Matta
language : en
Publisher: Springer Nature
Release Date : 2024-05-02
Electron Localization Delocalization Matrices written by Chérif F. Matta and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-05-02 with Science categories.
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations. Although either of the fields have developed their own techniques, problems, methods, and favorite benchmark cases independent from each other, the authors have managed to bring them together by using the localization-delocalization matrix (LDM). The LDM is a novel molecular descriptor that fingerprints a molecule by condensing the complicated electronic information in one, mathematically manageable, object. In this book, the authors introduce the readers to modeling techniques based on LDMs. Their technique offers a high accuracy as well as robust predictive power, often dramatically surpassing the potential of either of the constituting methods on their own. In addition to the comprehensive and accessible introduction to this new field of theoretical chemistry, the authors offer their self-developed software free to download, so that readers can try running their own simulations. The described methods are very general and can easily be implemented for calculating various properties and parameters such as mosquito repelling activity, ionic liquid properties, local aromaticity of ring molecules, log P's, pKa's, LD50, corrosion inhibition activities, and Lewis acidities and basicities – to only name a few. The free downloadable software helps readers automate the analysis of the matrices described in this book and hence facilitates application of the described methodology.