Conceptual Density Functional Theory and Its Application in the Chemical Domain
Conceptual Density Functional Theory and Its Application in the Chemical Domain

Author: Nazmul Islam

Publisher: CRC Press

Published: 2018-06-13

Total Pages: 404

ISBN-13: 1351360248

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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
Conceptual Density Functional Theory

Author: Shubin Liu

Publisher: John Wiley & Sons

Published: 2022-04-13

Total Pages: 900

ISBN-13: 3527829938

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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.

Research Methodologies and Practical Applications of Chemistry
Research Methodologies and Practical Applications of Chemistry

Author: Lionello Pogliani

Publisher: CRC Press

Published: 2019-05-08

Total Pages: 298

ISBN-13: 042965989X

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This new volume, Research Methodologies and Practical Applications of Chemistry, presents a detailed analysis of current experimental and theoretical approaches surrounding chemical science. With an emphasis on multidisciplinary as well as interdisciplinary applications, the book extensively reviews fundamental principles and presents recent research to help show logical connections between the theory and application of modern chemistry concepts. It also emphasizes the behavior of materials from the molecular point of view. The burgeoning field of chemistry and chemical science has led to many recent technological innovations and discoveries. Understanding the impact of these technologies on business, science, and industry is an important first step in developing applications for a variety of settings and contexts. The aim of this book is to present research that has transformed this discipline and aided its advancement. The book examines the strengths and future potential of chemical technologies in a variety of industries.

Electron Density
Electron Density

Author: Pratim Kumar Chattaraj

Publisher: John Wiley & Sons

Published: 2024-09-30

Total Pages: 613

ISBN-13: 1394217625

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Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.

Chemical Reactivity Theory
Chemical Reactivity Theory

Author: Pratim Kumar Chattaraj

Publisher: CRC Press

Published: 2009-02-23

Total Pages: 612

ISBN-13: 1420065440

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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

Eco-Friendly Corrosion Inhibitors
Eco-Friendly Corrosion Inhibitors

Author: Lei Guo

Publisher: Elsevier

Published: 2022-06-21

Total Pages: 578

ISBN-13: 0323998429

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Eco-Friendly Corrosion Inhibitors: Principles, Designing, and Applications wraps up new developments in corrosion inhibitors and their current applications in real-life environments such as in strong acidic pickling and petroleum-based liquids. The book covers several types of environmentally-friendly corrosion inhibitors in detail. In addition, it highlights both established research and technology on industrial scale corrosion inhibitors and their rapidly emerging aspects and future research directions. - Provides fundamental basics and applied practices of corrosion prevention at industrial scale - Serves as a valuable reference for scientists and engineers who are searching modern design for industrial scale corrosion inhibitors - Focuses on the most advanced industrial scale corrosion inhibitors, including current challenges during manufacturing - Includes up-to-date reference material such as websites of interest and information about the latest research

Grafted Biopolymers as Corrosion Inhibitors
Grafted Biopolymers as Corrosion Inhibitors

Author: Jeenat Aslam

Publisher: John Wiley & Sons

Published: 2023-07-12

Total Pages: 500

ISBN-13: 1119881366

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GRAFTED BIOPOLYMERS AS CORROSION INHIBITORS Comprehensive resource explaining the synthesis, characterization, and anticorrosive applications of green and environmentally benign grafted biopolymers and their derivatives Grafted Biopolymers as Corrosion Inhibitors highlight research and technology on sustainable grafted biopolymers as corrosion inhibitors and detail their rapidly emerging features and future research prospects. The many forms of grafted biopolymers and techniques for preventing corrosion are explored in relation to their macromolecular weights, chemical makeup, and distinctive molecular and electronic structures. The book covers state-of-the-art corrosion science and engineering as well as an in-depth, step-by-step exposition of knowledge on numerous corrosion systems and their role in contemporary industry. Each chapter include an introduction, isolation and purification, synthesis methods, worked examples, current applications, and future predictions. Edited and contributed to by well-known researchers, scientists and experts from academia and industry, Grafted Biopolymers as Corrosion Inhibitors includes information on: Basics of corrosion, economic adverse effects and its mitigation, and past and present developments and future directions of corrosion inhibition Corrosion inhibitor classification and selection criteria, chemical, electrochemical, and surface characterization, and computational techniques for corrosion monitoring Sustainable grafted biopolymers, covering synthesis and characterizations, properties and applications, and factors affecting biopolymers grafting Grafted natural exudates gums, pectin, chitosan, starch, cellulose, alginates, dextrin, and biopolymer composites and nanocomposites as sustainable corrosion inhibitors Delivering the recent advancements in sustainable grafted biopolymer for the anticorrosive applications arena, Grafted Biopolymers as Corrosion Inhibitors is an essential resource for scholars in academia and industry, working corrosion engineers, and materials science, engineering, and chemistry students.

Anticorrosive Nanomaterials
Anticorrosive Nanomaterials

Author: Chandrabhan Verma

Publisher: Royal Society of Chemistry

Published: 2022-05-09

Total Pages: 224

ISBN-13: 1839166266

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Corrosion causes permanent damage to metal surfaces and is a major global challenge, spanning numerous fields including industrial sectors, construction materials, and surface treatments for metallic cultural heritage preservation. Nanomaterials and nanocomposites can be used as effective alternative corrosion inhibitors in the place of traditional environmentally toxic substances. This book provides readers with an overview of the properties and applications of nanomaterials and nanocomposites as corrosion inhibitors. Chapters first cover the basics of nanomaterials and the features that make them useful candidates, before highlighting recent advances from across the field for industry-oriented challenges. With a focus on cutting-edge research, this book is a valuable resource for chemists, chemical engineers, material scientists and environmental chemists in both academia and industry who want to learn more about corrosion inhibitors and mechanisms.

Materials Development and Processing for Biomedical Applications
Materials Development and Processing for Biomedical Applications

Author: Savaş Kaya

Publisher: CRC Press

Published: 2022-04-05

Total Pages: 341

ISBN-13: 1000552705

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Materials Development and Processing for Biomedical Applications focuses on various methods of manufacturing, surface modifications, and advancements in biomedical applications. This book examines in detail about five different aspects including, materials properties, development, processing, surface coatings, future perspectives and fabrication of advanced biomedical devices. Fundamental aspects are discussed to better understand the processing of various biomedical materials such as metals, ceramics, polymers, composites, etc. A wide range of surface treatments are covered in this book that will be helpful for the readers to understand the importance of surface treatments and their future perspectives. Additional Features Include: Examines various properties of biomedical materials at the beginning in several chapters which will enrich the fundamental knowledge of the readers. Discusses advancements in various fields of biomedical applications. Provides a glimpse of characterization techniques for the evaluation of material properties. Addresses biocompatibility, biocorrosion, and tribocorrosion. This book explores new and novel strategies for the development of materials and their biomedical applications. It will serve as a comprehensive resource for both students and scientists working in materials and biomedical sciences.

Handbook of Research on Corrosion Sciences and Engineering
Handbook of Research on Corrosion Sciences and Engineering

Author: El Kacimi, Younes

Publisher: IGI Global

Published: 2023-05-09

Total Pages: 706

ISBN-13: 1668476908

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The climate change crisis presents a multi-dimensional challenge to the development of the built environment. With finite global resources and increasingly unpredictable climate patterns, the need to improve our understanding of sustainable practices and materials for construction has never been more pressing. The Handbook of Research on Corrosion Sciences and Engineering aims to shed light on the recent developments in the usage of sustainable materials to protect metallic materials against corrosion and provides emerging research exploring the theoretical and practical aspects of corrosion engineering science and technology. Covering key topics such as machine learning, smart coating, sustainability, and artificial intelligence, this major reference work is ideal for construction workers, industry professionals, researchers, academicians, scholars, practitioners, instructors, and students.