Conceptual Density Functional Theory And Its Application In The Chemical Domain

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Conceptual Density Functional Theory and Its Application in the Chemical Domain

Author : Nazmul Islam
Publisher : CRC Press
ISBN 13 : 1351360248
Total Pages : 404 pages
Book Rating : 4.3/5 (513 download)

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Book Synopsis Conceptual Density Functional Theory and Its Application in the Chemical Domain by : Nazmul Islam

Download or read book Conceptual Density Functional Theory and Its Application in the Chemical Domain written by Nazmul Islam and published by CRC Press. This book was released on 2018-06-13 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

Density Functional Theory

Author : Daniel Glossman-Mitnik
Publisher : BoD – Books on Demand
ISBN 13 : 1839698454
Total Pages : 332 pages
Book Rating : 4.8/5 (396 download)

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Book Synopsis Density Functional Theory by : Daniel Glossman-Mitnik

Download or read book Density Functional Theory written by Daniel Glossman-Mitnik and published by BoD – Books on Demand. This book was released on 2022-05-18 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.

Density Functional Theory

Author : Daniel Glossman-Mitnik
Publisher : BoD – Books on Demand
ISBN 13 : 178985167X
Total Pages : 168 pages
Book Rating : 4.7/5 (898 download)

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Book Synopsis Density Functional Theory by : Daniel Glossman-Mitnik

Download or read book Density Functional Theory written by Daniel Glossman-Mitnik and published by BoD – Books on Demand. This book was released on 2019-01-30 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.

Conceptual Density Functional Theory

Author : Shubin Liu
Publisher : John Wiley & Sons
ISBN 13 : 3527829938
Total Pages : 900 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Conceptual Density Functional Theory by : Shubin Liu

Download or read book Conceptual Density Functional Theory written by Shubin Liu and published by John Wiley & Sons. This book was released on 2022-04-13 with total page 900 pages. Available in PDF, EPUB and Kindle. Book excerpt: Conceptual Density Functional Theory A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization. Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as: Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

Density Functional Theory

Author : Daniel Glossman-Mitnik
Publisher :
ISBN 13 : 9781789851687
Total Pages : 166 pages
Book Rating : 4.8/5 (516 download)

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Book Synopsis Density Functional Theory by : Daniel Glossman-Mitnik

Download or read book Density Functional Theory written by Daniel Glossman-Mitnik and published by . This book was released on 2019 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic and industrial interest.

Density Functional Theory

Author : David S. Sholl
Publisher : John Wiley & Sons
ISBN 13 : 1119840880
Total Pages : 228 pages
Book Rating : 4.1/5 (198 download)

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Book Synopsis Density Functional Theory by : David S. Sholl

Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2022-12-15 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory A concise and rigorous introduction to the applications of DFT calculations In the newly revised second edition of Density Functional Theory: A Practical Introduction, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety. This new edition: Discusses in more detail the accuracy of DFT calculations and the choice of functionals Adds an overview of the wide range of available DFT codes Contains more examples on the use of DFT for high throughput materials calculations Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFT Perfect for graduate students and postdoctoral candidates in physics and engineering, Density Functional Theory: A Practical Introduction will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.

Applications of Density Functional Theory to Biological and Bioinorganic Chemistry

Author : Mihai V. Putz
Publisher : Springer
ISBN 13 : 3642327508
Total Pages : 236 pages
Book Rating : 4.6/5 (423 download)

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Book Synopsis Applications of Density Functional Theory to Biological and Bioinorganic Chemistry by : Mihai V. Putz

Download or read book Applications of Density Functional Theory to Biological and Bioinorganic Chemistry written by Mihai V. Putz and published by Springer. This book was released on 2013-02-01 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

Conceptual Density Functional Theory

Author :
Publisher :
ISBN 13 : 9783527351206
Total Pages : 0 pages
Book Rating : 4.3/5 (512 download)

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Book Synopsis Conceptual Density Functional Theory by :

Download or read book Conceptual Density Functional Theory written by and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Contributions Within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity

Author : Mihai V. Putz
Publisher : Universal-Publishers
ISBN 13 : 1581121849
Total Pages : 181 pages
Book Rating : 4.5/5 (811 download)

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Book Synopsis Contributions Within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity by : Mihai V. Putz

Download or read book Contributions Within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity written by Mihai V. Putz and published by Universal-Publishers. This book was released on 2003 with total page 181 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the limits of the density functional theory there are introduced and deduced fundamental chemical descriptors as the chemical action concept, the chemical field, new electronegativity, rate reaction and chemical hardness formulations, the reduced total energy and the partial Hohenberg-Kohn functionals. For electronic density computations the quantum statistic picture of the path integral Feynman-Kleinert formalism is employed to its markovian approximation, providing the framework in which the majority of the chemical reactions and the reactivity of the electronic systems can be treated together with the internal and environmental couplings. Evaluation, representation and interpretation of the present analyzed chemical indices are performed for a prototype many-electronic system such that its electronic structure to display fundamental and excited anharmonic vibrations being in the thermal coupling with the medium. The chemical descriptors introduced and computed shall contribute to the foundation of the chemical reactivity on the conceptual and analytical physical bases, being able to predict the chemical transformations and the characterization of the bonds formation.

Time-Dependent Density-Functional Theory

Author : Carsten Ullrich
Publisher : Oxford University Press
ISBN 13 : 0199563020
Total Pages : 541 pages
Book Rating : 4.1/5 (995 download)

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Book Synopsis Time-Dependent Density-Functional Theory by : Carsten Ullrich

Download or read book Time-Dependent Density-Functional Theory written by Carsten Ullrich and published by Oxford University Press. This book was released on 2012 with total page 541 pages. Available in PDF, EPUB and Kindle. Book excerpt: Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

A Chemist's Guide to Density Functional Theory

Author : Wolfram Koch
Publisher : John Wiley & Sons
ISBN 13 : 3527802819
Total Pages : 313 pages
Book Rating : 4.5/5 (278 download)

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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 and published by John Wiley & Sons. This book was released on 2015-11-18 with total page 313 pages. 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 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.

A Matter of Density

Author : N. Sukumar
Publisher : John Wiley & Sons
ISBN 13 : 1118431723
Total Pages : 263 pages
Book Rating : 4.1/5 (184 download)

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Book Synopsis A Matter of Density by : N. Sukumar

Download or read book A Matter of Density written by N. Sukumar and published by John Wiley & Sons. This book was released on 2012-09-18 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: The origins and significance of electron density in the chemical, biological, and materials sciences Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functional theory, which has made possible, in recent years, the application of the mathematical theory of quantum physics to chemical and biological systems. With an equal emphasis on computational and philosophical questions, A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences addresses the foundations, analysis, and applications of this pivotal chemical concept. The first part of the book presents a coherent and logically connected treatment of the theoretical foundations of the electron density concept. Discussion includes the use of probabilities in statistical physics; the origins of quantum mechanics; the philosophical questions at the heart of quantum theory, like quantum entanglement; and methods for the experimental determination of electron density distributions. The remainder of the book deals with applications of the electron density concept in the chemical, biological, and materials sciences. Contributors offer insights on how a deep understanding of the origins of chemical reactivity can be gleaned from the concepts of density functional theory. Also discussed are the applications of electron density in molecular similarity analysis and electron density-derived molecular descriptors, such as electrostatic potentials and local ionization energies. This section concludes with some applications of modern density functional theory to surfaces and interfaces. An essential reference for students as well as quantum and computational chemists, physical chemists, and physicists, this book offers an unparalleled look at the development of the concept of electron density from its inception to its role in density functional theory, which led to the 1998 Nobel Prize in Chemistry.

Density-Functional Theory of Atoms and Molecules

Author : Robert G. Parr
Publisher : Oxford University Press
ISBN 13 : 0195357736
Total Pages : 344 pages
Book Rating : 4.1/5 (953 download)

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Book Synopsis Density-Functional Theory of Atoms and Molecules by : Robert G. Parr

Download or read book Density-Functional Theory of Atoms and Molecules written by Robert G. Parr and published by Oxford University Press. This book was released on 1994-05-26 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

Density Functional Theory Calculations

Author : Sergio Ricardo De Lazaro
Publisher : BoD – Books on Demand
ISBN 13 : 183881082X
Total Pages : 120 pages
Book Rating : 4.8/5 (388 download)

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Book Synopsis Density Functional Theory Calculations by : Sergio Ricardo De Lazaro

Download or read book Density Functional Theory Calculations written by Sergio Ricardo De Lazaro and published by BoD – Books on Demand. This book was released on 2021-02-03 with total page 120 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.

Density Functional Theory

Author : Ponnadurai Ramasami
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110568195
Total Pages : 248 pages
Book Rating : 4.1/5 (15 download)

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Book Synopsis Density Functional Theory by : Ponnadurai Ramasami

Download or read book Density Functional Theory written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: DFT methods are widely used in a broad range of disciplines to investigate many body systems. This book provides an overview on contemporary applications of the Density Functional Theory in various fields as computational chemistry, physics or engineering.

Fundamentals of Time-Dependent Density Functional Theory

Author : Miguel A.L. Marques
Publisher : Springer Science & Business Media
ISBN 13 : 3642235174
Total Pages : 573 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Fundamentals of Time-Dependent Density Functional Theory by : Miguel A.L. Marques

Download or read book Fundamentals of Time-Dependent Density Functional Theory written by Miguel A.L. Marques and published by Springer Science & Business Media. This book was released on 2012-01-20 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. From the reviews of LNP 706: “This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007) “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...] In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)

Density Functional Theory

Author : Reiner M. Dreizler
Publisher : Springer Science & Business Media
ISBN 13 : 3642861059
Total Pages : 312 pages
Book Rating : 4.6/5 (428 download)

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Book Synopsis Density Functional Theory by : Reiner M. Dreizler

Download or read book Density Functional Theory written by Reiner M. Dreizler and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.