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Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Author : N. Kaltsoyannis
Publisher : Springer
ISBN 13 : 3540409661
Total Pages : 244 pages
Book Rating : 4.5/5 (44 download)

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Book Synopsis Principles and Applications of Density Functional Theory in Inorganic Chemistry II by : N. Kaltsoyannis

Download or read book Principles and Applications of Density Functional Theory in Inorganic Chemistry II written by N. Kaltsoyannis and published by Springer. This book was released on 2004-08-19 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Author : N Kaltsoyannis
Publisher : Springer
ISBN 13 : 9783662145418
Total Pages : 256 pages
Book Rating : 4.1/5 (454 download)

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Book Synopsis Principles and Applications of Density Functional Theory in Inorganic Chemistry II by : N Kaltsoyannis

Download or read book Principles and Applications of Density Functional Theory in Inorganic Chemistry II written by N Kaltsoyannis and published by Springer. This book was released on 2014-01-15 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Author : Nikolas Kaltsoyannis
Publisher : Springer Science & Business Media
ISBN 13 : 9783540218616
Total Pages : 264 pages
Book Rating : 4.2/5 (186 download)

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Book Synopsis Principles and Applications of Density Functional Theory in Inorganic Chemistry II by : Nikolas Kaltsoyannis

Download or read book Principles and Applications of Density Functional Theory in Inorganic Chemistry II written by Nikolas Kaltsoyannis and published by Springer Science & Business Media. This book was released on 2004 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: E. Clot, O. Eisenstein: Agostic Interactions from a Computational Perspective: One Name, many Interpretations.- Robert J. Deet: Recent Developments in Computational Bioinorganic Chemistry.- E. Ruiz: Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods.- D. Sánches-Portal, P. Ordejón, E. Canadell: Computing the Properties of Materials from First Principles with SIESTA.- F. Corà, M. Alfredsson, G. Mallia, D.S. Middlemiss, W.C. Mackrodt, R. Dovesi, R. Orlando: The Performance of Hybrid Density Functionals in Solid State Chemistry

Principles and Applications of Density Functional Theory in Inorganic Chemistry I

Author : Nik Kaltsoyanis
Publisher :
ISBN 13 : 9783662145371
Total Pages : 208 pages
Book Rating : 4.1/5 (453 download)

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Book Synopsis Principles and Applications of Density Functional Theory in Inorganic Chemistry I by : Nik Kaltsoyanis

Download or read book Principles and Applications of Density Functional Theory in Inorganic Chemistry I written by Nik Kaltsoyanis and published by . This book was released on 2014-01-15 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Principles and Applications of Density Functional Theory in Inorganic Chemistry I

Author : Nikolas Kaltsoyannis
Publisher : Springer Science & Business Media
ISBN 13 : 9783540218609
Total Pages : 210 pages
Book Rating : 4.2/5 (186 download)

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Book Synopsis Principles and Applications of Density Functional Theory in Inorganic Chemistry I by : Nikolas Kaltsoyannis

Download or read book Principles and Applications of Density Functional Theory in Inorganic Chemistry I written by Nikolas Kaltsoyannis and published by Springer Science & Business Media. This book was released on 2004-09-14 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

Principles and Applications of Density Functional Theory in Inorganic Chemistry I

Author : Nik Kaltsoyanis
Publisher : Springer
ISBN 13 : 3540409246
Total Pages : 0 pages
Book Rating : 4.5/5 (44 download)

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Book Synopsis Principles and Applications of Density Functional Theory in Inorganic Chemistry I by : Nik Kaltsoyanis

Download or read book Principles and Applications of Density Functional Theory in Inorganic Chemistry I written by Nik Kaltsoyanis and published by Springer. This book was released on 2004-08-18 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

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

Author : Joseph Morin
Publisher : Nova Science Publishers
ISBN 13 : 9781624179549
Total Pages : 0 pages
Book Rating : 4.1/5 (795 download)

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Book Synopsis Density Functional Theory by : Joseph Morin

Download or read book Density Functional Theory written by Joseph Morin and published by Nova Science Publishers. This book was released on 2013 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. This book provides current research in the study of the principles, applications, and analysis of Density Functional Theory (DFT).

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.

Recent Developments and Applications of Modern Density Functional Theory

Author : Jorge M. Seminario
Publisher : Elsevier
ISBN 13 : 9780080540399
Total Pages : 835 pages
Book Rating : 4.5/5 (43 download)

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Book Synopsis Recent Developments and Applications of Modern Density Functional Theory by : Jorge M. Seminario

Download or read book Recent Developments and Applications of Modern Density Functional Theory written by Jorge M. Seminario and published by Elsevier. This book was released on 1996-11-18 with total page 835 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials. The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.

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.

Recent Advances in Density Functional Methods

Author : Delano Pun Chong
Publisher : World Scientific
ISBN 13 : 9789810224424
Total Pages : 436 pages
Book Rating : 4.2/5 (244 download)

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Book Synopsis Recent Advances in Density Functional Methods by : Delano Pun Chong

Download or read book Recent Advances in Density Functional Methods written by Delano Pun Chong and published by World Scientific. This book was released on 1995 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This volume contains ten contributions from active workers in DFT, covering topics from basic principles to methodology to applications. In the Foreword, Prof Walter Kohn gives his perspective on the recent advances in DFT. Because DFT is being developed in so many different directions, no single volume can provide a complete review of DFT. However, this volume will help both beginners and experimentalists to read the growing DFT literature more easily.

Modern Density Functional Theory: A Tool For Chemistry

Author : P. Politzer
Publisher : Elsevier
ISBN 13 : 9780080536705
Total Pages : 404 pages
Book Rating : 4.5/5 (367 download)

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Book Synopsis Modern Density Functional Theory: A Tool For Chemistry by : P. Politzer

Download or read book Modern Density Functional Theory: A Tool For Chemistry written by P. Politzer and published by Elsevier. This book was released on 1995-01-27 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy. The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.

The Chemical Bond I

Author : D. Michael P. Mingos
Publisher : Springer
ISBN 13 : 331933543X
Total Pages : 252 pages
Book Rating : 4.3/5 (193 download)

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Book Synopsis The Chemical Bond I by : D. Michael P. Mingos

Download or read book The Chemical Bond I written by D. Michael P. Mingos and published by Springer. This book was released on 2016-09-09 with total page 252 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

Recent Advances in Density Functional Methods

Author : Delano P Chong
Publisher : World Scientific
ISBN 13 : 9814497347
Total Pages : 340 pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Recent Advances in Density Functional Methods by : Delano P Chong

Download or read book Recent Advances in Density Functional Methods written by Delano P Chong and published by World Scientific. This book was released on 1997-05-14 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT. This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology. Contents:On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (D J Tozer & N C Handy)A Grid-Free Implementation of Density Functional Theory (J E Almlöf & Y C Zheng)Continuum Dielectric Models for the Solvent and Density Functional Theory: The State-of-the-Art (G D Luca et al.)On the Calculation of Multiplets (C A Daul et al.)Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods (C Adamo & V Barone)Chemistry by Density Functional Theory (C W Bauschlicher, Jr. et al.)The Self-Interaction Corrected Local Density Approximation Method (M A Whitehead)Index Readership: Researchers and graduate students in computational chemistry and computational physics. keywords:

Metal Oxide Nanoparticles, 2 Volume Set

Author : Oliver Diwald
Publisher : John Wiley & Sons
ISBN 13 : 1119436745
Total Pages : 903 pages
Book Rating : 4.1/5 (194 download)

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Book Synopsis Metal Oxide Nanoparticles, 2 Volume Set by : Oliver Diwald

Download or read book Metal Oxide Nanoparticles, 2 Volume Set written by Oliver Diwald and published by John Wiley & Sons. This book was released on 2021-09-14 with total page 903 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal Oxide Nanoparticles A complete nanoparticle resource for chemists and industry professionals Metal oxide nanoparticles are integral to a wide range of natural and technological processes—from mineral transformation to electronics. Additionally, the fields of engineering, electronics, energy technology, and electronics all utilize metal oxide nanoparticle powders. Metal Oxide Nanoparticles: Formation, Functional Properties, and Interfaces presents readers with the most relevant synthesis and formulation approaches for using metal oxide nanoparticles as functional materials. It covers common processing routes and the assessment of physical and chemical particle properties through comprehensive and complementary characterization methods. This book will serve as an introduction to nanoparticle formulation, their interface chemistry and functional properties at the nanoscale. It will also act as an in-depth resource, sharing detailed information on advanced approaches to the physical, chemical, surface, and interface characterization of metal oxide nanoparticle powders and dispersions. Addresses the application of metal oxide nanoparticles and its economic impact Examines particle synthesis, including the principles of selected bottom-up strategies Explores nanoparticle formulation—a selection of processing and application routes Discusses the significance of particle surfaces and interfaces on structure formation, stability and functional materials properties Covers metal oxide nanoparticle characterization at different length scales With this valuable resource, academic researchers, industrial chemists, and PhD students can all gain insight into the synthesis, properties, and applications of metal oxide nanoparticles.

Comprehensive Inorganic Chemistry II

Author :
Publisher : Newnes
ISBN 13 : 0080965296
Total Pages : 7694 pages
Book Rating : 4.0/5 (89 download)

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Book Synopsis Comprehensive Inorganic Chemistry II by :

Download or read book Comprehensive Inorganic Chemistry II written by and published by Newnes. This book was released on 2013-07-23 with total page 7694 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive Inorganic Chemistry II, Nine Volume Set reviews and examines topics of relevance to today’s inorganic chemists. Covering more interdisciplinary and high impact areas, Comprehensive Inorganic Chemistry II includes biological inorganic chemistry, solid state chemistry, materials chemistry, and nanoscience. The work is designed to follow on, with a different viewpoint and format, from our 1973 work, Comprehensive Inorganic Chemistry, edited by Bailar, Emeléus, Nyholm, and Trotman-Dickenson, which has received over 2,000 citations. The new work will also complement other recent Elsevier works in this area, Comprehensive Coordination Chemistry and Comprehensive Organometallic Chemistry, to form a trio of works covering the whole of modern inorganic chemistry. Chapters are designed to provide a valuable, long-standing scientific resource for both advanced students new to an area and researchers who need further background or answers to a particular problem on the elements, their compounds, or applications. Chapters are written by teams of leading experts, under the guidance of the Volume Editors and the Editors-in-Chief. The articles are written at a level that allows undergraduate students to understand the material, while providing active researchers with a ready reference resource for information in the field. The chapters will not provide basic data on the elements, which is available from many sources (and the original work), but instead concentrate on applications of the elements and their compounds. Provides a comprehensive review which serves to put many advances in perspective and allows the reader to make connections to related fields, such as: biological inorganic chemistry, materials chemistry, solid state chemistry and nanoscience Inorganic chemistry is rapidly developing, which brings about the need for a reference resource such as this that summarise recent developments and simultaneously provide background information Forms the new definitive source for researchers interested in elements and their applications; completely replacing the highly cited first edition, which published in 1973