Contributions Within Density Functional Theory With Applications In Chemical Reactivity Theory And Electronegativity
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Contributions Within Density Functional Theory With Applications In Chemical Reactivity Theory And Electronegativity
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Author : Mihai V. Putz
language : en
Publisher: Universal-Publishers
Release Date : 2003
Contributions Within Density Functional Theory With Applications In Chemical Reactivity Theory And Electronegativity written by Mihai V. Putz and has been published by Universal-Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Science categories.
In the limits of the density functional theory there are introduced and deduced fundamental chemical descriptors as the chemical action concept, the chemical field, new electronegativity, rate reaction and chemical hardness formulations, the reduced total energy and the partial Hohenberg-Kohn functionals. For electronic density computations the quantum statistic picture of the path integral Feynman-Kleinert formalism is employed to its markovian approximation, providing the framework in which the majority of the chemical reactions and the reactivity of the electronic systems can be treated together with the internal and environmental couplings. Evaluation, representation and interpretation of the present analyzed chemical indices are performed for a prototype many-electronic system such that its electronic structure to display fundamental and excited anharmonic vibrations being in the thermal coupling with the medium. The chemical descriptors introduced and computed shall contribute to the foundation of the chemical reactivity on the conceptual and analytical physical bases, being able to predict the chemical transformations and the characterization of the bonds formation.
Applications Of Density Functional Theory To Chemical Reactivity
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Author : Mihai V. Putz
language : en
Publisher: Springer
Release Date : 2013-01-18
Applications Of Density Functional Theory To Chemical Reactivity written by Mihai V. Putz and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-01-18 with Science categories.
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.
Applications Of Density Functional Theory To Biological And Bioinorganic Chemistry
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Author : Mihai V. Putz
language : en
Publisher: Springer
Release Date : 2013-02-01
Applications Of Density Functional Theory To Biological And Bioinorganic Chemistry written by Mihai V. Putz and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-02-01 with Science categories.
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.
Nanotechnology Concepts Methodologies Tools And Applications
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Author : Management Association, Information Resources
language : en
Publisher: IGI Global
Release Date : 2014-02-28
Nanotechnology Concepts Methodologies Tools And Applications written by Management Association, Information Resources and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-02-28 with Technology & Engineering categories.
Over the past few decades, devices and technologies have been significantly miniaturized from one generation to the next, providing far more potential in a much smaller package. The smallest of these recently developed tools are miniscule enough to be invisible to the naked eye. Nanotechnology: Concepts, Methodologies, Tools, and Applications describes some of the latest advances in microscopic technologies in fields as diverse as biochemistry, materials science, medicine, and electronics. Through its investigation of theories, applications, and new developments in the nanotechnology field, this impressive reference source will serve as a valuable tool for researchers, engineers, academics, and students alike.
Nanoscience And Advancing Computational Methods In Chemistry Research Progress
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Author : Castro, Eduardo A.
language : en
Publisher: IGI Global
Release Date : 2012-05-31
Nanoscience And Advancing Computational Methods In Chemistry Research Progress written by Castro, Eduardo A. and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-05-31 with Technology & Engineering categories.
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.
Distance Symmetry And Topology In Carbon Nanomaterials
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Author : Ali Reza Ashrafi
language : en
Publisher: Springer
Release Date : 2016-08-16
Distance Symmetry And Topology In Carbon Nanomaterials written by Ali Reza Ashrafi and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-08-16 with Technology & Engineering categories.
This contributed volume is inspired by the seminal discovery and identification of C60. Starting with a comprehensive discussion featuring graphene based nanostructures, subsequent chapters include topological descriptions of matrices, polynomials and indices, and an extended analysis of the symmetry and topology of nanostructures. Carbon allotropes such as diamond and its connection to higher-dimensional spaces is explored along with important mathematical and topological considerations. Further topics covered include spontaneous symmetry breaking in graphene, polyhedral carbon structures, nanotube junction energetics, and cyclic polyines as relatives of nanotubes and fullerenes. This book is aimed at researchers active in the study of carbon materials science and technology.
Quantum Nanochemistry Volume Three
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Author : Mihai V. Putz
language : en
Publisher: CRC Press
Release Date : 2016-03-30
Quantum Nanochemistry Volume Three written by Mihai V. Putz and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-30 with Science categories.
Volume 3 of the 5-volume Quantum Nanochemistry presents the chemical reactivity throughout the molecular structure in general and chemical bonding in particular by introducing the bondons as the quantum bosonic particles of the chemical field, localization, from Huckel to Density Functional expositions, especially in relation to how chemical princi
Structural Chemistry
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Author : Mihai V. Putz
language : en
Publisher: Springer
Release Date : 2018-03-24
Structural Chemistry written by Mihai V. Putz and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-24 with Science categories.
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.
Quantum Theory
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Author : Mihai V. Putz
language : en
Publisher: CRC Press
Release Date : 2013-06-06
Quantum Theory written by Mihai V. Putz and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-06 with Science categories.
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
Exotic Properties Of Carbon Nanomatter
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Author : Mihai V. Putz
language : en
Publisher: Springer
Release Date : 2015-03-07
Exotic Properties Of Carbon Nanomatter written by Mihai V. Putz and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-03-07 with Science categories.
This title reports the state-of-the-art advancements in modeling and characterization of fundamental and the recently designed carbon based nanocomposites (graphenes, fullerenes, polymers, crystals and allotropic forms). Written by leading experts in the field, the book explores the quantification, indexing, and interpretation of physical and chemical exotic properties related with space-time structure-evolution, phase transitions, chemical reactivity, and topology. Exotic Properties of Carbon Nanomatter is aimed at researchers in academia and industry.