Computational Studies Of Interactions Between Transition Metals And Main Group Elements

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Computational Studies in Organometallic Chemistry

Author : Stuart A. Macgregor
Publisher : Springer
ISBN 13 : 3319316389
Total Pages : 186 pages
Book Rating : 4.3/5 (193 download)

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Book Synopsis Computational Studies in Organometallic Chemistry by : Stuart A. Macgregor

Download or read book Computational Studies in Organometallic Chemistry written by Stuart A. Macgregor and published by Springer. This book was released on 2016-05-14 with total page 186 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.

Machine Learning in Chemistry

Author : Jon Paul Janet
Publisher : American Chemical Society
ISBN 13 : 0841299005
Total Pages : 189 pages
Book Rating : 4.8/5 (412 download)

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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

Computational Organometallic Chemistry

Author : Thomas R. Cundari
Publisher : CRC Press
ISBN 13 : 1482290073
Total Pages : 443 pages
Book Rating : 4.4/5 (822 download)

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Book Synopsis Computational Organometallic Chemistry by : Thomas R. Cundari

Download or read book Computational Organometallic Chemistry written by Thomas R. Cundari and published by CRC Press. This book was released on 2001-03-16 with total page 443 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.

Handbook of Transition Metal Polymerization Catalysts

Author : Ray Hoff
Publisher : John Wiley & Sons
ISBN 13 : 1119242150
Total Pages : 764 pages
Book Rating : 4.1/5 (192 download)

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Book Synopsis Handbook of Transition Metal Polymerization Catalysts by : Ray Hoff

Download or read book Handbook of Transition Metal Polymerization Catalysts written by Ray Hoff and published by John Wiley & Sons. This book was released on 2018-04-20 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: Including recent advances and historically important catalysts, this book overviews methods for developing and applying polymerization catalysts – dealing with polymerization catalysts that afford commercially acceptable high yields of polymer with respect to catalyst mass or productivity. • Contains the valuable data needed to reproduce syntheses or use the catalyst for new applications • Offers a guide to the design and synthesis of catalysts, and their applications in synthesis of polymers • Includes the information essential for choosing the appropriate reactions to maximize yield of polymer synthesized • Presents new chapters on vanadium catalysts, Ziegler catalysts, laboratory homopolymerization, and copolymerization

Proceedings of the Symposium on Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Synthesis

Author : Mark Donald Allendorf
Publisher : The Electrochemical Society
ISBN 13 : 9781566772174
Total Pages : 506 pages
Book Rating : 4.7/5 (721 download)

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Book Synopsis Proceedings of the Symposium on Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Synthesis by : Mark Donald Allendorf

Download or read book Proceedings of the Symposium on Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Synthesis written by Mark Donald Allendorf and published by The Electrochemical Society. This book was released on 1999 with total page 506 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Electron Density

Author : Pratim Kumar Chattaraj
Publisher : John Wiley & Sons
ISBN 13 : 1394217625
Total Pages : 613 pages
Book Rating : 4.3/5 (942 download)

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Book Synopsis Electron Density by : Pratim Kumar Chattaraj

Download or read book Electron Density written by Pratim Kumar Chattaraj and published by John Wiley & Sons. This book was released on 2024-09-30 with total page 613 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theory and Applications of Computational Chemistry

Author : Clifford Dykstra
Publisher : Elsevier
ISBN 13 : 0080456243
Total Pages : 1336 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra

Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field

High Performance Computing in Science and Engineering ’03

Author : Egon Krause
Publisher : Springer Science & Business Media
ISBN 13 : 3642558763
Total Pages : 478 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis High Performance Computing in Science and Engineering ’03 by : Egon Krause

Download or read book High Performance Computing in Science and Engineering ’03 written by Egon Krause and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the state of the art in modeling and simulation on supercomputers. Leading German research groups present their results achieved on high-end systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2003. The reports cover all fields of computational science and engineering ranging from computational fluid dynamics via computational physics and chemistry to computer science. Special emphasis is given to industrially relevant applications. Presenting results for both vector-systems and micro-processor based systems, the book allows the reader to compare performance levels and usability of a variety of supercomputer architectures. In the light of the success of the Japanese Earth-Simulator, this book may serve as a guide book for a US response. The book covers the main methods in high performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for both the scientist and the engineer. The book comes with a wealth of color illustrations and tables of results.

Frustrated Lewis Pairs II

Author : Gerhard Erker
Publisher : Springer
ISBN 13 : 3642377599
Total Pages : 321 pages
Book Rating : 4.6/5 (423 download)

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Book Synopsis Frustrated Lewis Pairs II by : Gerhard Erker

Download or read book Frustrated Lewis Pairs II written by Gerhard Erker and published by Springer. This book was released on 2013-12-12 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frustrated Lewis Pairs: From Dihydrogen Activation to Asymmetric Catalysis, by Dianjun Chen, Jürgen Klankermayer Coexistence of Lewis Acid and Base Functions: A Generalized View of the Frustrated Lewis Pair Concept with Novel Implications for Reactivity, by Heinz Berke, Yanfeng Jiang, Xianghua Yang, Chunfang Jiang, Subrata Chakraborty, Anne Landwehr New Organoboranes in "Frustrated Lewis Pair" Chemistry, by Zhenpin Lu, Hongyan Ye, Huadong Wang Paracyclophane Derivatives in Frustrated Lewis Pair Chemistry, by Lutz Greb, Jan Paradies Novel Al-Based FLP Systems, by Werner Uhl, Ernst-Ulrich Würthwein N-Heterocyclic Carbenes in FLP Chemistry, by Eugene L. Kolychev, Eileen Theuergarten, Matthias Tamm Carbon-Based Frustrated Lewis Pairs, by Shabana Khan, Manuel Alcarazo Selective C-H Activations Using Frustrated Lewis Pairs. Applications in Organic Synthesis, by Paul Knochel, Konstantin Karaghiosoff, Sophia Manolikakes FLP-Mediated Activations and Reductions of CO2 and CO, by Andrew E. Ashley, Dermot O’Hare Radical Frustrated Lewis Pairs, by Timothy H. Warren and Gerhard Erker Polymerization by Classical and Frustrated Lewis Pairs, by Eugene Y.-X. Chen Frustrated Lewis Pairs Beyond the Main Group: Transition Metal-Containing Systems, by D. Wass Reactions of Phosphine-Boranes and Related Frustrated Lewis Pairs with Transition Metal Complexes, by Abderrahmane Amgoune, Ghenwa Bouhadir, Didier Bourissou

Computational Chemistry

Author :
Publisher : Academic Press
ISBN 13 : 0128157291
Total Pages : 560 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Computational Chemistry by :

Download or read book Computational Chemistry written by and published by Academic Press. This book was released on 2019-02-20 with total page 560 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry, Volume 73, the latest release in the Advances in Inorganic Chemistry series, presents timely and informative summaries on current progress in a variety of subject areas. This acclaimed serial features reviews written by experts in the field, serving as an indispensable reference to advanced researchers that empowers readers to pursue new developments in each field. Users will find this to be a comprehensive overview of recent findings and trends from the last decade that covers various kinds of inorganic topics, from theoretical oriented supramolecular chemistry, to the quest for accurate calculations of spin states in transition metals. - Features comprehensive reviews on the latest developments in computational studies in inorganic chemistry - Includes contributions from leading experts in the field of inorganic reaction mechanisms - Serves as an indispensable reference to advanced researchers in many related fields

Practical Aspects of Computational Chemistry I

Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
ISBN 13 : 9400709196
Total Pages : 687 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Practical Aspects of Computational Chemistry I by : Jerzy Leszczynski

Download or read book Practical Aspects of Computational Chemistry I written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-02 with total page 687 pages. Available in PDF, EPUB and Kindle. Book excerpt: Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals. Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Advances in Organometallic Chemistry

Author : Pedro J. Perez
Publisher : Academic Press
ISBN 13 : 0323850685
Total Pages : 344 pages
Book Rating : 4.3/5 (238 download)

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Book Synopsis Advances in Organometallic Chemistry by : Pedro J. Perez

Download or read book Advances in Organometallic Chemistry written by Pedro J. Perez and published by Academic Press. This book was released on 2021-04-06 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Organometallic Chemistry, Volume 75, the latest release in this longstanding serial that is known for its comprehensive coverage of topics in organometallic synthesis, reactions, mechanisms, homogeneous catalysis, and more provides a wide range of information, with this updated release including chapters on Two- and three-coordinate complexes featuring M-C bonds, Polymerization of terpene and terpenoids using well defined organometallic compounds, Bimetallic Frustrated Lewis Pairs, Organometallic based magnetic switches under confinement, Chemical Bonding and Dynamic Magnetism in f-Element Organometallic Sandwich Compounds, Tris-pyridyl Main Group Ligands: Design and Applications, Reactivities of N-heterocyclic carbenes at metal centers, and more. - Contains contributions from leading authorities in the field of organometallic chemistry - Covers topics in organometallic synthesis, reactions, mechanisms, homogeneous catalysis, and more - Informs and updates readers on the latest developments in the field - Carefully edited to provide easy-to-read material

Reviews in Computational Chemistry

Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470126124
Total Pages : 346 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Reviews in Computational Chemistry by : Kenny B. Lipkowitz

Download or read book Reviews in Computational Chemistry written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 346 pages. Available in PDF, EPUB and Kindle. Book excerpt: Not only a major reference work for sale to the library market, this series is now receiving an increase in purchases by individuals. This increase is due to the explosive growth in the use of computational chemistry throughout many scientific disciplines As each volume does not follow a singular theme, the table of contents is a vital tool in the defining the areas examined by a volume The series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find useful Detailed author and subject indices on each volume help the reader to quickly discover particular topics Uniting the most respected authors in their fields, the series is designed to help the reader stay abreast of the many new developments in computational techniques The chapters are approached in a tutorial manner and wirtten in a non-mathematical style allowing students and researches to access computational methods outside their immediate area of expertise

Celebrating the Work of Prof. Sourav Pal: Computational Approaches in Catalysis

Author : Soumyajit Roy
Publisher : Frontiers Media SA
ISBN 13 : 2889762106
Total Pages : 160 pages
Book Rating : 4.8/5 (897 download)

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Book Synopsis Celebrating the Work of Prof. Sourav Pal: Computational Approaches in Catalysis by : Soumyajit Roy

Download or read book Celebrating the Work of Prof. Sourav Pal: Computational Approaches in Catalysis written by Soumyajit Roy and published by Frontiers Media SA. This book was released on 2022-05-25 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Atomic Clusters with Unusual Structure, Bonding and Reactivity

Author : Pratim Kumar Chattaraj
Publisher : Elsevier
ISBN 13 : 0128231017
Total Pages : 446 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Atomic Clusters with Unusual Structure, Bonding and Reactivity by : Pratim Kumar Chattaraj

Download or read book Atomic Clusters with Unusual Structure, Bonding and Reactivity written by Pratim Kumar Chattaraj and published by Elsevier. This book was released on 2022-10-06 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approaches available for accurately assessing the properties of a cluster, while also highlighting how such clusters can be adapted and utilized for the development of novel materials and applications. Sections provide an introduction to the computational methods used to obtain global minima for clusters and effectively analyze bonds, outline experimental approaches to produce clusters, discuss specific applications, and explore cluster reactivity and usage across a number of fields.Drawing on the knowledge of its expert editors and contributors, this book provides a detailed guide to ascertaining the stability, bonding and properties of atomic clusters. Atomic clusters, which exhibit unusual properties, offer huge potential as building blocks for new materials and novel applications, but understanding their properties, stability and bonding is essential in order to accurately understand, characterize and manipulate them for further use. Searching for the most stable geometry of a given cluster is difficult and becomes even more so for clusters of medium and large sizes, where the number of possible isomers sharply increase, hence this book provides a unique and comprehensive approach to the topic and available techniques and applications. - Introduces readers to the vast structural and bonding diversity that clusters show and reflects on their potential for novel application and material development - Highlights the latest computational methods and theoretical tools available for identification of the most stable isomers and accurate analysis of bonding in the clusters - Focuses on clusters which violate the rules established in traditional chemistry and exhibit unusual structure, bonding and reactivity

Encyclopedia of Supramolecular Chemistry - Two-Volume Set (Print)

Author : Jerry L. Atwood
Publisher : CRC Press
ISBN 13 : 1482258161
Total Pages : 1745 pages
Book Rating : 4.4/5 (822 download)

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Book Synopsis Encyclopedia of Supramolecular Chemistry - Two-Volume Set (Print) by : Jerry L. Atwood

Download or read book Encyclopedia of Supramolecular Chemistry - Two-Volume Set (Print) written by Jerry L. Atwood and published by CRC Press. This book was released on 2013-10-09 with total page 1745 pages. Available in PDF, EPUB and Kindle. Book excerpt: The two-volume Encyclopedia of Supramolecular Chemistry offers authoritative, centralized information on a rapidly expanding interdisciplinary field. User-friendly and high-quality articles parse the latest supramolecular advancements and methods in the areas of chemistry, biochemistry, biology, environmental and materials science and engineering, physics, computer science, and applied mathematics. Designed for specialists and students alike, the set covers the fundamentals of supramolecular chemistry and sets the standard for relevant future research.

Computational Chemistry of Solid State Materials

Author : Richard Dronskowski
Publisher : John Wiley & Sons
ISBN 13 : 3527612297
Total Pages : 300 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Computational Chemistry of Solid State Materials by : Richard Dronskowski

Download or read book Computational Chemistry of Solid State Materials written by Richard Dronskowski and published by John Wiley & Sons. This book was released on 2008-01-08 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.