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Author: Pratim Kumar Chattaraj
Publisher: John Wiley & Sons
ISBN: 1394217641
Category : Science
Languages : en
Pages : 613
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Book Description
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.
Author: Pratim Kumar Chattaraj
Publisher: John Wiley & Sons
ISBN: 1394217641
Category : Science
Languages : en
Pages : 613
Get Book Here
Book Description
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.
Author: Takuya Shimajiri
Publisher:
ISBN: 9789819906710
Category :
Languages : en
Pages : 0
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Book Description
This book focuses on the creation and demonstration of a carbon-carbon (C-C) single bond beyond 1.8 Å and on elucidation of its unique nature. C-C single bond is one of the most fundamental concepts in organic chemistry. The elucidation of its nature is important for further understanding chemical phenomena. The nature in the extreme state of C-C single bond is still unexplored because of the instability of compounds. In terms of its bond length, the limit had been predicted around 1.8 Å based on the experimental and theoretical studies. This book describes a first example of a C-C single bond beyond 1.8 Å by employing the original intramolecular core-shell strategy to make a weak and elongated bond stable enough. The presence of such an elongated bond was demonstrated by experimental and theoretical studies. The bond length changes could affect physical properties such as optical absorption and redox potential. Furthermore, its unique "flexibility" was discovered. This book benefits the chemists with deeper understanding of the covalent bonding. .
Author: Daniel Glossman-Mitnik
Publisher: BoD – Books on Demand
ISBN: 1839698454
Category : Science
Languages : en
Pages : 332
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Book Description
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.
Author: Rufan Zhang
Publisher: Elsevier Inc. Chapters
ISBN: 0128090960
Category : Technology & Engineering
Languages : en
Pages : 82
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Book Description
Ultralong carbon nanotubes (CNTs) are ideal building blocks for nanodevices and superstrong fibers. Due to their high-aspect-ratio structure formed from sp2 hybrid C–C bonds, they have extraordinary mechanical, electrical and thermal properties. It is of great importance to synthesize ultralong CNTs with controlled structures as well as optimized properties for their applications. This chapter discusses the synthesis methods, growth mechanisms, structures, electrical and mechanical properties, as well as the applications of ultralong CNTs. We show that the controlled synthesis of ultralong CNTs with certain structures and properties is of fundamental importance for their applications. Finally, we also show that the mechanical properties of ultralong CNTs are near the theoretical value, showing great potential for their applications in superstrong fibers.
Author: Andrey A. Fokin
Publisher: John Wiley & Sons
ISBN: 3527812938
Category : Technology & Engineering
Languages : en
Pages : 373
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Book Description
The Chemistry of Diamondoids Comprehensive resource on an important and fascinating compound class, covering synthesis, properties, functionalization, and applications in organic synthesis, materials science, and more The Chemistry of Diamondoids gives a state-of-the-art overview of all aspects of diamondoid chemistry, covering nomenclature, natural occurrence, chemical and physical properties, along with synthesis and functionalization of diamondoids as well as their applications as molecular building blocks in organic synthesis, polymer and materials science, nanotechnology, and medicinal chemistry. The book concludes with a perspective towards future developments in the field, thereby drawing attention to areas open for discovery. Written by experts in the field, The Chemistry of Diamondoids includes information on: Naturally occurring diamondoids, their formation, and the role they play in the petroleum industry and in geosciences, plus man-made approaches to prepare them on large scale Growing diamond from diamondoids via seeding, preparation and properties of diamondoid oligomers and doped diamondoids C–H-bond functionalization, a precondition for their use in many applications, and fine-tuning of diamondoid properties by precise cage substitution reactions With its all-encompassing approach, The Chemistry of Diamondoids is a valuable guide for newcomers and researchers in organic chemistry and materials science interested in modern synthetic methods and organic functional materials.
Author: Michael M. Haley
Publisher: John Wiley & Sons
ISBN: 3527607242
Category : Science
Languages : en
Pages : 663
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Book Description
This is the only up-to-date book on the market to focus on the synthesis of these compounds in this particularly suitable way. A team of excellent international authors guarantees high-quality content, covering such topics as monodisperse carbon-rich oligomers, molecular electronic wires, polyaromatic hydrocarbons, nonconjugated small molecules, nanotubes, fullerenes, polyynes, macrocycles, dendrimers, phenylenes and diamondoid structures. The result is a must-have for everyone working in this expanding and interdisciplinary field, including organic and polymer chemists, materials scientists, and chemists working in industry.
Author: Takuya Shimajiri
Publisher: Springer Nature
ISBN: 9819906709
Category : Science
Languages : en
Pages : 91
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Book Description
This book focuses on the creation and demonstration of a carbon–carbon (C–C) single bond beyond 1.8 Å and on elucidation of its unique nature. C–C single bond is one of the most fundamental concepts in organic chemistry. The elucidation of its nature is important for further understanding chemical phenomena. The nature in the extreme state of C–C single bond is still unexplored because of the instability of compounds. In terms of its bond length, the limit had been predicted around 1.8 Å based on the experimental and theoretical studies. This book describes a first example of a C–C single bond beyond 1.8 Å by employing the original intramolecular core-shell strategy to make a weak and elongated bond stable enough. The presence of such an elongated bond was demonstrated by experimental and theoretical studies. The bond length changes could affect physical properties such as optical absorption and redox potential. Furthermore, its unique "flexibility" was discovered. This book benefits the chemists with deeper understanding of the covalent bonding.
Author: Ramesh Oraon
Publisher: John Wiley & Sons
ISBN: 3527842802
Category : Science
Languages : en
Pages : 626
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Book Description
Enables readers to understand core concepts behind organic polymers and their multifunctional applications, focusing on environmental and sustainable applications Organic Polymers in Energy-Environmental Applications provides comprehensive coverage of polymerization and functionalization of organic polymers, followed by innovative approaches, sustainable technologies, and solutions for energy and environmental applications, including environmental remediation, energy storage, corrosion protection, and more. Edited by five highly qualified academics with significant experience in the field, Organic Polymers in Energy-Environmental Applications includes discussion on: Characteristics and emerging trends of organic polymers, and organic polymers in imaging industries and curable coatings Antifouling technology based on organic polymers and wearable technology featuring multifunctional sensor arrays in biomedicine Organic bio-adhesive polymers in filter technology, nano-architectured organic polymers, and market dynamics of organic polymer-based technologies Organic and inorganic modifications of polymers, pollutant removal via organic polymers, and biodegradable organic polymers Life cycle assessment of organic polymers, applications of organic polymers in agriculture, and future outlooks of the field With complete coverage of organic polymers, a topic of high interest due to their numerous practical applications ranging from membranes to super capacitors, Organic Polymers in Energy-Environmental Applications is an essential resource for polymer and environmental chemists, materials scientists, and all other related researchers and professionals interested in the subject.
Author:
Publisher: Academic Press
ISBN: 012812296X
Category : Technology & Engineering
Languages : en
Pages : 1881
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Book Description
Comprehensive Nanoscience and Technology, Second Edition, Five Volume Set allows researchers to navigate a very diverse, interdisciplinary and rapidly-changing field with up-to-date, comprehensive and authoritative coverage of every aspect of modern nanoscience and nanotechnology. Presents new chapters on the latest developments in the field Covers topics not discussed to this degree of detail in other works, such as biological devices and applications of nanotechnology Compiled and written by top international authorities in the field
Author: Michael J. O’Connell
Publisher: CRC Press
ISBN: 1420004212
Category : Technology & Engineering
Languages : en
Pages : 339
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Book Description
Since their discovery more than a decade ago, carbon nanotubes (CNTs) have held scientists and engineers in captive fascination, seated on the verge of enormous breakthroughs in areas such as medicine, electronics, and materials science, to name but a few. Taking a broad look at CNTs and the tools used to study them, Carbon Nanotubes: Properties and Applications comprises the efforts of leading nanotube researchers led by Michael O’Connell, protégé of the late father of nanotechnology, Richard Smalley. Each chapter is a self-contained treatise on various aspects of CNT synthesis, characterization, modification, and applications. The book opens with a general introduction to the basic characteristics and the history of CNTs, followed by discussions on synthesis methods and the growth of “peapod” structures. Coverage then moves to electronic properties and band structures of single-wall nanotubes (SWNTs), magnetic properties, Raman spectroscopy of electronic and chemical behavior, and electromechanical properties and applications in NEMS (nanoelectromechanical systems). Turning to applications, the final sections of the book explore mechanical properties of SWNTs spun into fibers, sidewall functionalization in composites, and using SWNTs as tips for scanning probe microscopes. Taking a fresh look at this burgeoning field, Carbon Nanotubes: Properties and Applications points the way toward making CNTs commercially viable.
