Conceptual Density Functional Theory
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Conceptual Density Functional Theory And Its Application In The Chemical Domain
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Author : Nazmul Islam
language : en
Publisher: CRC Press
Release Date : 2018-06-13
Conceptual Density Functional Theory And Its Application In The Chemical Domain written by Nazmul Islam and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-06-13 with Mathematics categories.
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.
Conceptual Density Functional Theory
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Author :
language : en
Publisher:
Release Date : 2022
Conceptual Density Functional Theory written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022 with categories.
Conceptual Density Functional Theory
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Author : Shubin Liu
language : en
Publisher: John Wiley & Sons
Release Date : 2022-04-13
Conceptual Density Functional Theory written by Shubin Liu 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 2022-04-13 with Science categories.
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
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Author : Daniel Glossman-Mitnik
language : en
Publisher: BoD – Books on Demand
Release Date : 2022-05-18
Density Functional Theory written by Daniel Glossman-Mitnik and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-05-18 with Science categories.
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
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Author : Daniel Glossman-Mitnik
language : en
Publisher: BoD – Books on Demand
Release Date : 2019-01-30
Density Functional Theory written by Daniel Glossman-Mitnik and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-30 with Science categories.
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
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Author : Daniel Glossman-Mitnik
language : en
Publisher:
Release Date : 2019
Density Functional Theory written by Daniel Glossman-Mitnik and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Physics categories.
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
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Author : Reiner M. Dreizler
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Density Functional Theory written by Reiner M. Dreizler 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 2012-12-06 with Science categories.
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.
Theoretical And Computational Developments In Modern Density Functional Theory
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Author : Amlan Roy
language : en
Publisher:
Release Date : 2012
Theoretical And Computational Developments In Modern Density Functional Theory written by Amlan Roy and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Density functionals categories.
Modern day's electronic structure theory of molecules, solids, materials, biomolecules, etc., heavily depends on the astounding success of density functional theory (DFT). Ever since its inception, the theory has come a long way. Despite the fact that there are many disconcerting open questions yet to be answered, it has made a remarkable impact towards our understanding of increasingly larger and complex systems. This book presents some of the exciting, important, latest developments that took place in DFT, of late. The main focus lies on theoretical, computational and conceptual aspects including formalism, algorithm etc., with some applications.
Chemical Reactivity Theory
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Author : Pratim Kumar Chattaraj
language : en
Publisher: CRC Press
Release Date : 2009-02-23
Chemical Reactivity Theory written by Pratim Kumar Chattaraj and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-02-23 with Science categories.
In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe
Density Functional Theory Calculations
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Author : Sergio Ricardo De Lazaro
language : en
Publisher: BoD – Books on Demand
Release Date : 2021-02-03
Density Functional Theory Calculations written by Sergio Ricardo De Lazaro and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-03 with Science categories.
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.