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Theoretical Studies On The Electronic Properties And The Chemical Bonding Of Transition Metal Complexes Using Dft And Ligand Field Theory
Download Theoretical Studies On The Electronic Properties And The Chemical Bonding Of Transition Metal Complexes Using Dft And Ligand Field Theory full books in PDF, epub, and Kindle. Read online Theoretical Studies On The Electronic Properties And The Chemical Bonding Of Transition Metal Complexes Using Dft And Ligand Field Theory ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Book Synopsis Spin Crossover in Transition Metal Compounds I by : Philipp Gütlich
Download or read book Spin Crossover in Transition Metal Compounds I written by Philipp Gütlich and published by Springer Science & Business Media. This book was released on 2004-05-12 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: With contributions by numerous experts
Book Synopsis Spin States in Biochemistry and Inorganic Chemistry by : Marcel Swart
Download or read book Spin States in Biochemistry and Inorganic Chemistry written by Marcel Swart and published by John Wiley & Sons. This book was released on 2015-12-14 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.
Book Synopsis Alkali-ion Batteries by : Dongfang Yang
Download or read book Alkali-ion Batteries written by Dongfang Yang and published by BoD – Books on Demand. This book was released on 2016-06-01 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers selected topics in different aspects of science and technology of alkali-ion batteries written by experts from international scientific community. Through the 9 chapters, the reader will have access to the most recent research and development findings on alkali-ion batteries through original research studies and literature reviews. This book covers inter-disciplinary aspects of alkali-ion batteries including new progress on material chemistry, micro/nano structural designs, computational and theoretical models and understanding of structural changes during electrochemical processes of alkali-ion batteries.
Book Synopsis Optical Spectra and Chemical Bonding in Transition Metal Complexes by : Thomas Schönherr
Download or read book Optical Spectra and Chemical Bonding in Transition Metal Complexes written by Thomas Schönherr and published by Springer Science & Business Media. This book was released on 2004-09-30 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: With contributions by numerous experts
Author :Nikolas Kaltsoyannis Publisher :Springer Science & Business Media ISBN 13 :9783540218616 Total Pages :264 pages Book Rating :4.2/5 (186 download)
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
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 252 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.
Book Synopsis Characterization, Properties and Applications by : Tracey Rouault
Download or read book Characterization, Properties and Applications written by Tracey Rouault and published by Walter de Gruyter GmbH & Co KG. This book was released on 2017-08-21 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume on iron-sulfur proteins includes chapters that describe the initial discovery of iron-sulfur proteins in the 1960s to elucidation of the roles of iron sulfur clusters as prosthetic groups of enzymes, such as the citric acid cycle enzyme, aconitase, and numerous other proteins, ranging from nitrogenase to DNA repair proteins. The capacity of iron sulfur clusters to accept and delocalize single electrons is explained by basic chemical principles, which illustrate why iron sulfur proteins are uniquely suitable for electron transport and other activities. Techniques used for detection and stabilization of iron-sulfur clusters, including EPR and Mossbauer spectroscopies, are discussed because they are important for characterizing unrecognized and elusive iron sulfur proteins. Recent insights into how nitrogenase works have arisen from multiple advances, described here, including studies of high-resolution crystal structures.
Book Synopsis Computational Inorganic and Bioinorganic Chemistry by : Edward I. Solomon
Download or read book Computational Inorganic and Bioinorganic Chemistry written by Edward I. Solomon and published by John Wiley & Sons. This book was released on 2013-02-19 with total page 980 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore’s Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated by experiment. When calculations are correlated to, and supported by, experimental data they can provide fundamental insight into electronic structure and its contributions to physical properties and chemical reactivity. This interplay continues to expand and contributes to both improved value of experimental results and improved accuracy of computational predictions. The purpose of this EIC Book is to provide state-of-the-art presentations of quantum mechanical and related methods and their applications, written by many of the leaders in the field. Part 1 of this volume focuses on methods, their background and implementation, and their use in describing bonding properties, energies, transition states and spectroscopic features. Part 2 focuses on applications in bioinorganic chemistry and Part 3 discusses inorganic chemistry, where electronic structure calculations have already had a major impact. This addition to the EIC Book series is of significant value to both experimentalists and theoreticians, and we anticipate that it will stimulate both further development of the methodology and its applications in the many interdisciplinary fields that comprise modern inorganic and bioinorganic chemistry. This volume is also available as part of Encyclopedia of Inorganic Chemistry, 5 Volume Set. This set combines all volumes published as EIC Books from 2007 to 2010, representing areas of key developments in the field of inorganic chemistry published in the Encyclopedia of Inorganic Chemistry. Find out more.
Book Synopsis Molecular Metal-Metal Bonds by : Stephen T. Liddle
Download or read book Molecular Metal-Metal Bonds written by Stephen T. Liddle and published by John Wiley & Sons. This book was released on 2016-03-16 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: Systematically covering all the latest developments in the field, this is a comprehensive and handy introduction to metal-metal bonding. The chapters follow a uniform, coherent structure for a clear overview, allowing readers easy access to the information. The text covers such topics as synthesis, properties, structures, notable features, reactivity and examples of applications of the most important compounds in each group with metal-metal bonding throughout the periodic table. With its general remarks at the beginning of each chapter, this is a must-have reference for all molecular inorganic chemists, including PhD students and postdocs, as well as more experienced researchers.
Book Synopsis Machine Learning in Chemistry by : Jon Paul Janet
Download or read book Machine Learning in Chemistry written by Jon Paul Janet and published by American Chemical Society. This book was released on 2020-05-28 with total page 189 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important
Book Synopsis Essentials of Coordination Chemistry by : Vasishta Bhatt
Download or read book Essentials of Coordination Chemistry written by Vasishta Bhatt and published by Academic Press. This book was released on 2015-10-23 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: Essentials of Coordination Chemistry: A Simplified Approach with 3D Visuals provides an accessible overview of this key, foundational topic in inorganic chemistry. Thoroughly illustrated within the book and supplemented by online 3D images and videos in full color, this valuable resource covers basic fundamentals before exploring more advanced topics of interest. The work begins with an introduction to the structure, properties, and syntheses of ligands with metal centers, before discussing the variety of isomerism exhibited by coordination compounds, such as structural, geometrical and optical isomerism. As thermodynamics and kinetics provide a gateway to synthesis and reactivity of coordination compounds, the book then describes the determination of stability constants and composition of complexes. Building upon those principles, the resource then explains a wide variety of nucleophilic substitution reactions exhibited by both octahedral and square planar complexes. Finally, the book discusses metal carbonyls and nitrosyls, special classes of compounds that can stabilize zero or even negative formal oxidation states of metal ions. Highlighting preparations, properties, and structures, the text explores the unique type of Metal-Ligand bonding which enable many interesting applications of these compounds. Thoughtfully organized for academic use, Essentials of Coordination Chemistry: A Simplified Approach with 3D Visuals encourages interactive learning. Advanced undergraduate and graduate students, as well as researchers requiring a full overview and visual understanding of coordination chemistry, will find this book invaluable. - Includes valuable visual content through 3D images and videos in full color, available online - Provides a valuable introduction to the study of organic and inorganic ligands with metal centers - Discusses advanced topics including metal carbonyls and nitrosyls
Book Synopsis Descriptive Inorganic Chemistry by : James E. House
Download or read book Descriptive Inorganic Chemistry written by James E. House and published by Academic Press. This book was released on 2010-09-22 with total page 585 pages. Available in PDF, EPUB and Kindle. Book excerpt: Descriptive Inorganic Chemistry, Second Edition, covers the synthesis, reactions, and properties of elements and inorganic compounds for courses in descriptive inorganic chemistry. This updated version includes expanded coverage of chemical bonding and enhanced treatment of Buckminster Fullerenes, and incorporates new industrial applications matched to key topics in the text. It is suitable for the one-semester (ACS-recommended) course or as a supplement in general chemistry courses. Ideal for majors and non-majors, the book incorporates rich graphs and diagrams to enhance the content and maximize learning. - Includes expanded coverage of chemical bonding and enhanced treatment of Buckminster Fullerenes - Incorporates new industrial applications matched to key topics in the text
Book Synopsis Functional Metallosupramolecular Materials by : John George Hardy
Download or read book Functional Metallosupramolecular Materials written by John George Hardy and published by Royal Society of Chemistry. This book was released on 2015-07-13 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: There is great interest in metallosupramolecular materials because of their use in magnetic, photonic and electronic materials. Functional Metallosupramolecular Materials focuses on the applications of these materials covering the chemistry underlying the synthesis of a variety of ligands to coordinate various metal ions and the generation of 2D and 3D materials based on these constructs. The book starts by looking at different metallosupramolecular systems including naturally occurring functional metallosupramolecular materials; DNA-based metallosupramolecular materials; metallopolymers; metallogels as well as functional materials based on MOFs. Subsequent chapters then systematically cover the different applications such as molecular computation, spin-crossover, light harvesting and as photocatalysts for the production of solar fuels. The book provides an overview of functional metallosupramolecular materials that will be of interest to graduate students, academics and industrial chemists interested in supramolecular chemistry, materials science and the materials applications.
Book Synopsis The Journal of Chemical Physics by :
Download or read book The Journal of Chemical Physics written by and published by . This book was released on 2003 with total page 1152 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Gold Chemistry written by Fabian Mohr and published by John Wiley & Sons. This book was released on 2009-04-20 with total page 425 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by world-class authors, this most recent major book on the topic highlights new and current trends as well as future directions. It is comprehensive in its scope, covering all aspects of gold chemistry -- from homogeneous to heterogeneous catalysis, from supramolecular assemblies to sensors and medicinal applications. The result is an invaluable work for both organic and inorganic chemists working in universities and industry, as well as material scientists.
Book Synopsis Molecular Magnetism by : Olivier Kahn
Download or read book Molecular Magnetism written by Olivier Kahn and published by Courier Dover Publications. This book was released on 2021-11-17 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: Highly regarded and historic book covers basic concepts of magnetization and magnetic susceptibility, establishes the fundamental equations of molecular magnetism, and examines molecules containing a unique magnetic center. 2019 edition.
Book Synopsis Transition Metals in Coordination Environments by : Ewa Broclawik
Download or read book Transition Metals in Coordination Environments written by Ewa Broclawik and published by Springer. This book was released on 2019-03-16 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.
