Download or read book Chemical Hardness written by and published by Springer. This book was released on 2014-03-12 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Chemistry and Physics of Mechanical Hardness written by John J. Gilman and published by John Wiley & Sons. This book was released on 2009-05-27 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive treatment of the chemistry and physics of mechanical hardness Chemistry and Physics of Mechanical Hardness presents a general introduction to hardness measurement and the connections between hardness and fundamental materials properties. Beginning with an introduction on the importance of hardness in the development of technology, the book systematically covers: Indentation Chemical bonding Plastic deformation Covalent semiconductors Simple metals and alloys Transition metals Intermetallic compounds Ionic crystals Metal-metalloids Oxides Molecular crystals Polymers Glasses Hot hardness Chemical hardness Super-hard materials Chemistry and Physics of Mechanical Hardness is essential reading for materials scientists, mechanical engineers, metallurgists, ceramists, chemists, and physicists who are interested in learning how hardness is related to other properties and to the building blocks of everyday matter.
Download or read book Chemical Reactivity Theory written by Pratim Kumar Chattaraj and published by CRC Press. This book was released on 2009-02-23 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Chemical Reactivity written by Savaş Kaya and published by Elsevier. This book was released on 2023-05-15 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. - Compiles a broad range of contemporary methods and approaches for reactivity and structure prediction - Highlights the application of chemical reactivity strategies for the investigation of such areas as aromaticity, halogen bonds, and electronic materials - Includes discussion of computational tools for exploring molecular spaces from different angles, including interaction energies, quantum similarity, and electron density
Download or read book Chemical Science and Engineering Technology written by Devrim Balköse and published by CRC Press. This book was released on 2019-03-19 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: One of the major areas of emphasis in the field of in chemical science and engineering technology in recent years has been interdisciplinary research, a trend that promises new insights and innovations rooted in cross-disciplinary collaboration. This volume is designed for stepping beyond traditional disciplinary boundaries and applying knowledge and insights from multiple fields. This book, Chemical Science and Engineering Technology: Perspectives on Interdisciplinary Research, provides a selection of chapters on interdisciplinary research in chemical science and engineering technology, taking a conceptual, and practical approach. The book includes case studies and supporting technologies and also explains the conceptual thinking behind current uses and potential uses not yet implemented. International experts with countless years of experience lend this volume credibility.
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 362 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.
Download or read book Computational Chemistry written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-06-21 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field, with real-life examples of where computational technologies serves as an indispensible tool.
Download or read book Nanoscience and Advancing Computational Methods in Chemistry Research Progress written by Castro, Eduardo A. and published by IGI Global. This book was released on 2012-05-31 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: The budding field of nanotechnology offers enormous potential for advances in medical science, engineering, transportation, computers, and many other industries. As this growing field solidifies, these technological advances may soon become a reality. Nanoscience and Advancing Computational Methods in Chemistry: Research Progress provides innovative chapters covering the growth of educational, scientific, and industrial research activities among chemical engineers and provides a medium for mutual communication between international academia and the industry. This book publishes significant research reporting new methodologies and important applications in the fields of chemical informatics and discusses latest coverage of chemical databases and the development of new experimental methods.
Download or read book Reaction Mechanisms in Organic Chemistry written by Metin Balcı and published by John Wiley & Sons. This book was released on 2021-11-23 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: An accessible and step-by-step exploration of organic reaction mechanisms In Reaction Mechanisms in Organic Chemistry, eminent researcher Dr. Metin Balcı explains organic reaction mechanisms step-by-step. The book offers a way for undergraduate and graduate students to understand—rather than memorize—the principles of reaction mechanisms. It includes the most important reaction types, including substitution, elimination, addition, pericyclic, and C-C coupling reactions. Each chapter contains problems and accompanying solutions that cover central concepts in organic chemistry. Students will learn to understand the foundational nature of ideas like Lewis acids and bases, electron density, the mesomeric effect, and the inductive effect via the use of detailed examples and an expansive discussion of the concept of hybridization. Along with sections covering aromaticity and the chemistry of intermediates, the book includes: A thorough introduction to basic concepts in organic reactions, including covalent bonding, hybridization, electrophiles and nucleophiles, and inductive and mesomeric effects Comprehensive explorations of nucleophilic substitution reactions, including optical activity and stereochemistry of SN2 reactions Practical discussions of elimination reactions, including halogene elimination and Hofmann elimination In-depth examinations of addition reactions, including the addition of water to alkenes and the epoxidation of alkenes Perfect for students of chemistry, biochemistry, and pharmacy, Reaction Mechanisms in Organic Chemistry will also earn a place in the libraries of researchers and lecturers in these fields seeking a one-stop resource on organic reaction mechanisms.
Download or read book Chemical Reactivity in Confined Systems written by Pratim Kumar Chattaraj and published by John Wiley & Sons. This book was released on 2021-08-23 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: An insightful analysis of confined chemical systems for theoretical and experimental scientists Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles. The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behavior of confined quantum systems. Topics covered include: A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion of spin dependent reactivity and temperature dependent reactivity Concise treatments of population analysis, reaction force, electron localization functions, and the solvent effect on reactivity Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.
Download or read book Structural Chemistry written by Mihai V. Putz and published by Springer. This book was released on 2018-03-24 with total page 825 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry. For experimentalists, it highlights concepts that explain the underlying mechanisms of observed phenomena, and at the same time provides theoreticians with explanations of the principles and techniques that are important in property design. Themes covered include conceptual and applied wave functions and density functional theory (DFT) methods, electronegativity and hard and soft (Lewis) acid and base (HSAB) concepts, hybridization and aromaticity, molecular magnetism, spin transition and thermochromism. Offering insights into designing new properties in advanced functional materials, it is a valuable resource for undergraduates of physical chemistry, cluster chemistry and structure/reactivity courses as well as graduates and researchers in the fields of physical chemistry, chemical modeling and functional materials.
Download or read book Advances in Mathematical Chemistry and Applications Volume 1 written by Subhash C. Basak and published by Elsevier. This book was released on 2016-02-11 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more. - Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry - Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics - Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling - About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology
Download or read book Recent Advances in the Theory of Chemical and Physical Systems written by Jean-Pierre Julien and published by Springer Science & Business Media. This book was released on 2006-05-05 with total page 586 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in the Theory of Chemical and Physical Systems is a collection of 26 selected papers from the scientific presentations made at the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX) held at Les Houches, France, in September 2004. This volume encompasses a spectrum of developing topics in which scientists place special emphasis on theoretical methods in the study of chemical and physical properties of various systems: Quantum Chemical Methods (including CC and DFT for excited states) Relativistic and Heavy-Element Systems (including radiative and nuclear effects)Complexes and Clusters (including metal complexes and clusters) Complex Systems (including quasicrystals, nanotubes and proteins).
Download or read book Advances in Quantum Chemistry written by John R. Sabin and published by Elsevier. This book was released on 2006-12-27 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Padé transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Compiled by the leading international researchers in quantum and theoretical chemistry - Highlights the important, interdisciplinary developments
Download or read book The Inorganic Chemistry of Materials written by Paul J. van der Put and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: P.J. van der Put offers students an original introduction to materials chemistry that integrates the full range of inorganic chemistry. Technologists who need specific chemical facts to manipulate matter will also find this work invaluable as an easy-to-use reference. The text includes practical subjects of immediate use for materials such as bonding, morphogenesis, and design that more orthodox materials science volumes often leave out.
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 245 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.
Download or read book Quantum Theory written by Mihai V. Putz and published by CRC Press. This book was released on 2013-06-06 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Theory: Density, Condensation, and Bonding presents in a unitary manner the main actual theories of matter, mainly the density function theory (DFT) for fermions, the Bose-Einstein condensation (BEC) for bosons, and chemical bonding as a special realization of the first two so-called mixed fermionic-bosonic states. The book covers the moder
