Computational Methods In Organometallic Catalysis
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Computational Methods In Organometallic Catalysis
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Author : Yu Lan
language : en
Publisher: John Wiley & Sons
Release Date : 2021-03-24
Computational Methods In Organometallic Catalysis written by Yu Lan and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-24 with Science categories.
Computational Methods in Organometallic Catalysis Discover recent advances in the mechanistic study of organometallic catalysis In Computational Methods in Organometallic Catalysis: From Elementary Reactions to Mechanisms, distinguished chemist and author Yu Lan delivers a synthesis of the use of calculation methods and experimental techniques to improve the efficiency of reaction and yield of product and to uncover the factors that control the selectivity of product. Providing not only a theoretical overview of organometallic catalysis, the book also describes computational studies for the mechanism of transition-metal-assisted reactions. You’ll learn about Ni-, Pd-, Pt-, Co-, Rh-, Ir-, Fe-, Ru-, Mn-, Cu-, Ag-, and Au- catalysis. You’ll also discover many of the experimental and theoretical advances in organometallic catalysis reported in the recent literature. The book summarizes and generalizes the advances made in the mechanistic study of organometallic catalysis. Readers will also benefit from the inclusion of: A thorough introduction to computational organometallic chemistry, including a brief history of the discipline and the use of computational tools to study the mechanism of organometallic chemistry An exploration of computational methods in organometallic chemistry, including density functional theory methods and basis sets and their application in mechanism studies A practical discussion of elementary reactions in organometallic chemistry, including coordination and dissociation, oxidative addition, reductive elimination, insertion, elimination, transmetallation, and metathesis A concise treatment of the theoretical study of transition-metal catalysis. Perfect for organic, catalytic, complex, and structural chemists, Computational Methods in Organometallic Catalysis will also earn a place in the libraries of theoretical chemists seeking a one-stop organometallic catalysis resource with a focus on the mechanism of transition-metal-assisted reactions.
Computational Methods In Catalysis And Materials Science
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Author : Rutger A. van Santen
language : en
Publisher: John Wiley & Sons
Release Date : 2015-11-19
Computational Methods In Catalysis And Materials Science written by Rutger A. van Santen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-19 with Technology & Engineering categories.
This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.
Organometallic Compounds
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Author : Dakeshwar Kumar Verma
language : en
Publisher: John Wiley & Sons
Release Date : 2023-02-10
Organometallic Compounds written by Dakeshwar Kumar Verma and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-10 with Science categories.
Organometallic Compounds An up-to-date overview of the fundamentals, synthesis, and applications of organometallic compounds Organometallic Compounds: Synthesis, Reactions, and Applications delivers an accessible and robust introduction to the fundamentals of organometallic compounds, including their reactions, catalytic mechanisms, and modern applications, including carbon-dioxide fixation, reduction, gas adsorption and purification, drug delivery, renewable energy, and wastewater treatment. The book also covers toxicological and computational studies. The authors address the current challenges confronting researchers seeking to sustainably synthesize and process organometallic compounds and offer complete coverage on the most recent advancements in applications relating to the fields of environmental science, electronics, fossil fuels, and more. Readers will also find: Introduces to fundamentals, nomenclature, properties, and classification of organometallic compounds Discusses methods of synthesis of organometallic compounds Practical discussions of organometallic complexes of the lanthanoids and actinoids, as well as bio-organometallic chemistry Includes characterization techniques of organometallic compounds Perfect for organic, environmental, inorganic, water, and catalytic chemists, Organometallic Compounds: Synthesis, Reactions, and Applications will also benefit chemical engineers and industrial chemists.
Computational Methods In Medicinal Chemistry Pharmacology And Toxicology
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Author : Muhammad Ishfaq
language : en
Publisher: Academic Press
Release Date : 2025-06-13
Computational Methods In Medicinal Chemistry Pharmacology And Toxicology written by Muhammad Ishfaq and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-06-13 with Medical categories.
Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology is a comprehensive resource that offers an advanced overview of computational techniques employed in drug discovery, design, and toxicity prediction. The book discusses various topics, including molecular modeling, virtual screening, machine learning, and network pharmacology. It serves as an essential guide for researchers, practitioners, and students in pharmacology, toxicology, medicinal chemistry, bioinformatics, and systems biology fields, showcasing practical applications and future perspectives on new technologies. In addition to covering computational approaches, the book provides real-world examples of drug discovery, candidate optimization, and safety assessment.Other sections explore computer applications in pharmacology and toxicology and discusses the importance of these methods in advancing medicinal research. - Offers comprehensive coverage of computational methods that are relevant to pharmacology and toxicology, including molecular modeling, virtual screening, machine learning, and network pharmacology - Includes practical examples and case studies that demonstrate how these methods can be applied in drug discovery, design, and toxicity prediction - Discusses emerging trends and future directions in the field of computational pharmacology and toxicology that can help readers stay up-to-date with the latest advances and anticipate future developments
Understanding Organometallic Reaction Mechanisms And Catalysis
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Author : Valentin P. Ananikov
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-29
Understanding Organometallic Reaction Mechanisms And Catalysis written by Valentin P. Ananikov and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-29 with Science categories.
Exploring and highlighting the new horizons in the studies of reaction mechanisms that open joint application of experimental studies and theoretical calculations is the goal of this book. The latest insights and developments in the mechanistic studies of organometallic reactions and catalytic processes are presented and reviewed. The book adopts a unique approach, exemplifying how to use experiments, spectroscopy measurements, and computational methods to reveal reaction pathways and molecular structures of catalysts, rather than concentrating solely on one discipline. The result is a deeper understanding of the underlying reaction mechanism and correlation between molecular structure and reactivity. The contributions represent a wealth of first-hand information from renowned experts working in these disciplines, covering such topics as activation of small molecules, C-C and C-Heteroatom bonds formation, cross-coupling reactions, carbon dioxide converison, homogeneous and heterogeneous transition metal catalysis and metal-graphene systems. With the knowledge gained, the reader will be able to improve existing reaction protocols and rationally design more efficient catalysts or selective reactions. An indispensable source of information for synthetic, analytical, and theoretical chemists in academia and industry.
Computational Organometallic Chemistry
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Author : Olaf Wiest
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-02-27
Computational Organometallic Chemistry written by Olaf Wiest and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-02-27 with Science categories.
Computational methods have become an indispensible tool for elucidating the mechanism of organometallic reactions. This snapshot of state-of-the-art computational studies provides an overview of the vast field of computational organometallic chemistry. Authors from Asia, Europe and the US have been selected to contribute a chapter on their specialist areas. Topics addressed include: DFT studies on zirconium-mediated reactions, force field methods in organometallic chemistry, hydrogenation of π-systems, oxidative functionalization of unactivated C-H bonds and olefins, the osmylation reaction, and cobalt carbonyl clusters. The breadth and depth of the contributions demonstrate not only the crucial role that computational methods play in the study of a wide range of organometallic reactions, but also attest the robust health of the field, which continues to benefit from, as well as inspire novel experimental studies.
Fundamentals Of Organometallic Catalysis
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Author : Dirk Steinborn
language : en
Publisher: John Wiley & Sons
Release Date : 2011-11-30
Fundamentals Of Organometallic Catalysis written by Dirk Steinborn and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-11-30 with Technology & Engineering categories.
Clearly structured and written with advanced undergraduate, graduate and PhD students in mind, this English edition of a successful German textbook not only focuses on organic reactions, but also on bio-relevant reactions. Important aspects of the catalytic mechanisms are discussed in detail while much additional information is also provided, such as industrial applications of the processes covered. With its many questions and answers included in all chapters at different knowledge levels, this book is also ideal for self-testing before exams.
New Directions In The Modeling Of Organometallic Reactions
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Author : Agustí Lledós
language : en
Publisher: Springer Nature
Release Date : 2020-11-05
New Directions In The Modeling Of Organometallic Reactions written by Agustí Lledós and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-05 with Science categories.
This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists’ methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Given the broad interest and extensive application that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists.
Artificial Metalloenzymes And Metallodnazymes In Catalysis
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Author : Montserrat Diéguez
language : en
Publisher: John Wiley & Sons
Release Date : 2018-02-21
Artificial Metalloenzymes And Metallodnazymes In Catalysis written by Montserrat Diéguez and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-02-21 with Technology & Engineering categories.
An important reference for researchers in the field of metal-enzyme hybrid catalysis Artificial Metalloenzymes and MetalloDNAzymes in Catalysis offers a comprehensive review of the most current strategies, developed over recent decades, for the design, synthesis, and optimization of these hybrid catalysts as well as material about their application. The contributors—noted experts in the field—present information on the preparation, characterization, and optimization of artificial metalloenzymes in a timely and authoritative manner. The authors present a thorough examination of this interesting new platform for catalysis that combines the excellent selective recognition/binding properties of enzymes with transition metal catalysts. The text includes information on the various applications of metal-enzyme hybrid catalysts for novel reactions, offers insights into the latest advances in the field, and contains an informative perspective on the future: Explores the development of artificial metalloenzymes, the modern and strongly evolving research field on the verge of industrial application Contains a comprehensive reference to the research area of metal-enzyme hybrid catalysis that has experienced tremendous growth in recent years Includes contributions from leading researchers in the field Shows how this new catalysis combines the selective recognition/binding properties of enzymes with transition metal catalysts Written for catalytic chemists, bioinorganic chemists, biochemists, and organic chemists, Artificial Metalloenzymes and MetalloDNAzymes in Catalysis offers a unique reference to the fundamentals, concepts, applications, and the most recent developments for more efficient and sustainable synthesis.
Advances In Organometallic Chemistry
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Author :
language : en
Publisher: Academic Press
Release Date : 2022-06-29
Advances In Organometallic Chemistry written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-06-29 with Science categories.
Advances in Organometallic Chemistry, Volume 78, the latest release in this longstanding serial known for its comprehensive coverage of topics in organometallic synthesis, reactions, mechanisms, homogeneous catalysis, and more includes a variety of new chapters in this updated release. Users will find amazing coverage on Multiple bonds stabilized by Terphenyl Ligands, Selectivity in the Activation of C-H Bonds by Rhodium and Iridium Complexes, Transition Metal-Catalyzed C–C and C-B Bond Formation Reactions: Lessons from Computational Studies, Effect of C-Donor Ligands onto Metal-Catalyzed Carbene and/or Nitrene Transfer Reactions, Chemical Bonding and Dynamic Magnetism in f-Element Organometallic Sandwich Compounds, and much 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