Computational Insights Into Catalytic Transformations

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Computational Insights into Catalytic Transformations

Author : Maria Biosca
Publisher : Elsevier
ISBN 13 : 0443313350
Total Pages : 0 pages
Book Rating : 4.4/5 (433 download)

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Book Synopsis Computational Insights into Catalytic Transformations by : Maria Biosca

Download or read book Computational Insights into Catalytic Transformations written by Maria Biosca and published by Elsevier. This book was released on 2024-10-01 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Insights into Catalytic Transformations, Volume 75 in the Advances in Catalysis series, highlights new advances in the field, with this new volume presenting interesting chapters on topics including Quantum Chemical Investigations on Electrophilic F/CF3/SCF3 Transfer Hypervalent Iodine Reagents, Combining DFT and experimental studies in enantioselective catalysis. From rationalization to prediction, Molecular Modelling of encapsulation and reactivity within metallocages, On the role of computational chemistry in the design of artificial metalloenzymes, and Computational Modelling of Catalytic Oxidation Reactions with H2O2 promoted by transition metal-substituted polyoxometalates. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in Advances in Catalysis serials Updated release includes the latest information in the field

Computational Catalysis

Author : Aravind Asthagiri
Publisher : Royal Society of Chemistry
ISBN 13 : 1849734518
Total Pages : 277 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Computational Catalysis by : Aravind Asthagiri

Download or read book Computational Catalysis written by Aravind Asthagiri and published by Royal Society of Chemistry. This book was released on 2014 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.

Computational Insights Into Organic and Organometallic Catalysis

Author : Xinglong Zhang
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (119 download)

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Book Synopsis Computational Insights Into Organic and Organometallic Catalysis by : Xinglong Zhang

Download or read book Computational Insights Into Organic and Organometallic Catalysis written by Xinglong Zhang and published by . This book was released on 2019 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Asymmetric Catalysis

Author : B. Bosnich
Publisher : Springer
ISBN 13 : 9789401087919
Total Pages : 172 pages
Book Rating : 4.0/5 (879 download)

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Book Synopsis Asymmetric Catalysis by : B. Bosnich

Download or read book Asymmetric Catalysis written by B. Bosnich and published by Springer. This book was released on 2011-09-26 with total page 172 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rate of advance in areas of science is seldom constant. Usually certain fields effloresce with activity because of the ~ealization that solutions are possible to long standing important problems. So it is now with asymmetric catalysis, a field which promises to change profoundly the strategic thinking of synthetic chemists. As this Report will show, reagents which can induce catalytic enantiocontrol of chemical transformations could represent the ultimate synthetic method. Nearly all synthetic strategies of complex molecules involve steps which require enantiocontrol and, in many cases, a specific catalytic transformation embodying enan tiocontrol has enormous advantages in terms of the rate and economy of the reaction. Because asymmetric catalysis is in a formative stage, workers with different backgrounds have joined the field. This Workshop had representatives with organometallic, organic, structural, kinetic, enzymatic, microbiological and industrial backgrounds. Each had his own perspective and this Report represents a consensus of this group of eleven people. The result is probably as compre hensive and balanced a view of the subject as is possible at present. It is hoped that those who have until now had but a glancing interest in asymmetric catalysis will find this Report a useful indication of its present state. We believe that asymmetric catalysis will have an increasing impact on the development of chemistry and will eventually dominate much of synthetic and industrial chemistry.

Insights Into Computational Methods for Surface Science and Catalysis

Author : Ryan Anthony Ciufo
Publisher :
ISBN 13 :
Total Pages : 216 pages
Book Rating : 4.:/5 (131 download)

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Book Synopsis Insights Into Computational Methods for Surface Science and Catalysis by : Ryan Anthony Ciufo

Download or read book Insights Into Computational Methods for Surface Science and Catalysis written by Ryan Anthony Ciufo and published by . This book was released on 2021 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fundamental understanding of both the reactions at catalytic surfaces and the ways in which these surfaces change throughout a catalytic cycle and lifetime are important for both academic and industrial disciplines. To develop these understandings on complex catalytic systems, ultra-high vacuum techniques such as molecular beam studies, temperature programmed desorption, reflection-absorption infrared spectroscopy and Auger electron spectroscopy can be used to study the simplest interactions between gas molecules and surfaces. These interactions can be studied from a bottom-up approach to learn about the system in question, upon which additional complexities can be added. To parallel these experimental techniques, a number of computational methods can be used to support findings and guide new experiments. Ab-initio electronic structure calculations allow for a better understanding of adsorbate-surface interactions, while long timescale dynamic simulations provide insight into the time evolution and kinetics of catalysts and catalytic surfaces. Empirical and machine-learning guided potentials can be developed to lessen computational cost while retaining accuracies comparable to ab-initio calculations. Fitting such potentials ultimately allows for larger calculations to be performed and longer timescales to be simulated. The above methods will be applied to a number of industrially and academically relevant catalytic systems, including studying the interaction of H2 and CO with Cobalt based Fischer-Tropsch catalysts and the interaction between hydrogen and palladium surfaces. Additionally, the development of a machine learning package to fit and use interatomic potentials will be discussed

Computational Methods in Catalysis and Materials Science

Author : Rutger A. van Santen
Publisher : John Wiley & Sons
ISBN 13 : 3527802665
Total Pages : 475 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Computational Methods in Catalysis and Materials Science by : Rutger A. van Santen

Download or read book Computational Methods in Catalysis and Materials Science written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2015-11-19 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Modeling of Homogeneous Catalysis

Author : Feliu Maseras
Publisher : Springer Science & Business Media
ISBN 13 : 0306477181
Total Pages : 373 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Computational Modeling of Homogeneous Catalysis by : Feliu Maseras

Download or read book Computational Modeling of Homogeneous Catalysis written by Feliu Maseras and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent results on a wide array of catalytic processes are collected in this volume. The book illustrates the importance of computational modelling in homogeneous catalysis by providing up-to-date reviews of its application to a variety of reactions of industrial interest.

Understanding Organometallic Reaction Mechanisms and Catalysis

Author : Valentin P. Ananikov
Publisher : John Wiley & Sons
ISBN 13 : 3527678220
Total Pages : 483 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Understanding Organometallic Reaction Mechanisms and Catalysis by : Valentin P. Ananikov

Download or read book Understanding Organometallic Reaction Mechanisms and Catalysis written by Valentin P. Ananikov and published by John Wiley & Sons. This book was released on 2014-08-29 with total page 483 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Modern Developments In Catalysis

Author : Graham J Hutchings
Publisher : World Scientific
ISBN 13 : 1786341239
Total Pages : 347 pages
Book Rating : 4.7/5 (863 download)

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Book Synopsis Modern Developments In Catalysis by : Graham J Hutchings

Download or read book Modern Developments In Catalysis written by Graham J Hutchings and published by World Scientific. This book was released on 2016-11-14 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: The UK Catalysis Hub is a consortium of universities working together on fundamental and applied research to find out how catalysts work and to improve their effectiveness. The contribution of catalysis to manufacturing contributes to almost 40% of global GDP, making development and innovation within the field integral to industry.Modern Developments in Catalysis provides a review of current research and practise on catalysis, focussing on five main themes: catalysis design, environmental catalysis, catalysis and energy, chemical transformation and biocatalysis and biotransformations. Topics range from complex reactions to the intricacies of catalyst preparation for supported nanoparticles, while chapters illustrate the challenges facing catalytic science and the directions in which the field is developing. Edited by leaders of the UK Hub, this book provides insight into one of the most important areas of modern chemistry — it represents a unique learning opportunity for students and professionals studying and working towards speeding-up, improving and increasing the rate of catalytic reactions in science and industry.

Theoretical Aspects of Transition Metal Catalysis

Author : Gernot Frenking
Publisher : Springer Science & Business Media
ISBN 13 : 9783540235101
Total Pages : 284 pages
Book Rating : 4.2/5 (351 download)

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Book Synopsis Theoretical Aspects of Transition Metal Catalysis by : Gernot Frenking

Download or read book Theoretical Aspects of Transition Metal Catalysis written by Gernot Frenking and published by Springer Science & Business Media. This book was released on 2005-06-23 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Transition metal catalysis belongs to the most important chemical research areas because a ubiquitous number of chemical reactions are catalyzed by transition metal compounds. Many efforts are being made by industry and academia to find new and more efficient catalysts for chemical processes. Transition metals play a prominent role in catalytic research because they have been proven to show an enormous diversity in lowering the activation barrier for chemical reactions. For many years, the search for new catalysts was carried out by trial and error, which was costly and time consuming. The understanding of the mechanism of the catalytic process is often not very advanced because it is difficult to study the elementary steps of the catalysis with experimental techniques. The development of modern quantum chemical methods for calculating possible intermediates and transition states was a breakthrough in gaining an understanding of the reaction pathways of transition metal catalyzed reactions. This volume, organized into eight chapters written by leading scientists in the field, illustrates the progress made during the last decade. The reader will obtain a deep insight into the present state of quantum chemical research in transition metal catalysis.

Computational Methods in Organometallic Catalysis

Author : Yu Lan
Publisher : John Wiley & Sons
ISBN 13 : 3527346058
Total Pages : 672 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Computational Methods in Organometallic Catalysis by : Yu Lan

Download or read book Computational Methods in Organometallic Catalysis written by Yu Lan and published by John Wiley & Sons. This book was released on 2021-03-24 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book includes a historical introduction to organometallic chemistry, a survey of mechanisms, and an extensive introduction to quantum mechanical computational methods.

Molecular Heterogeneous Catalysis

Author : Rutger A. van Santen
Publisher : John Wiley & Sons
ISBN 13 : 3527608346
Total Pages : 488 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Molecular Heterogeneous Catalysis by : Rutger A. van Santen

Download or read book Molecular Heterogeneous Catalysis written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2009-06-10 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.

Non-Noble Metal Catalysis

Author : Robertus J. M. Klein Gebbink
Publisher : John Wiley & Sons
ISBN 13 : 3527340610
Total Pages : 610 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Non-Noble Metal Catalysis by : Robertus J. M. Klein Gebbink

Download or read book Non-Noble Metal Catalysis written by Robertus J. M. Klein Gebbink and published by John Wiley & Sons. This book was released on 2019-04-29 with total page 610 pages. Available in PDF, EPUB and Kindle. Book excerpt: An expert overview of current research, applications, and economic and environmental advantages The study and development of new homogeneous catalysts based on first-row metals (Mn, Fe, Co, Ni, and Cu) has grown significantly due to the economic and environmental advantages that non-noble metals present. Base metals offer reduced cost, greater supply, and lower toxicity levels than noble metals?enabling greater opportunity for scientific investigation and increased development of practical applications. Non-Noble Metal Catalysis provides an authoritative survey of the field, from fundamental concepts and computational methods to industrial applications and reaction classes. Recognized experts in organometallic chemistry and homogeneous catalysis, the authors present a comprehensive overview of the conceptual and practical aspects of non-noble metal catalysts. Examination of topics including non-innocent ligands, proton-coupled electron transfer, and multi-nuclear complexes provide essential background information, while areas such as kinetic lability and lifetimes of intermediates reflect current research and shifting trends in the field. This timely book demonstrates the efficacy of base metal catalysts in the pharmaceutical, fine-chemical, and agrochemical industries, addressing both environmental and economic concerns. Providing essential conceptual and practical exploration, this valuable resource: -Illustrates how unravelling new reactivity patterns can lead to new catalysts and new applications -Highlights the multiple advantages of using non-noble metals in homogenous catalysis -Demonstrates how the availability of non-noble metal catalysis reduces costs and leads to immense savings for the chemical industry -Reveals how non-noble metal catalysis are more sustainable than noble metals such as palladium or platinum Non-Noble Metal Catalysis: Molecular Approaches and Reactions is an indispensable source of up-to-date information for catalytic chemists, organic chemists, industrial chemists, organometallic chemists, and those seeking to broaden their knowledge of catalytic chemistry.

Heterogeneous Catalysis in Organic Transformations

Author : Varun Rawat
Publisher : CRC Press
ISBN 13 : 100055550X
Total Pages : 214 pages
Book Rating : 4.0/5 (5 download)

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Book Synopsis Heterogeneous Catalysis in Organic Transformations by : Varun Rawat

Download or read book Heterogeneous Catalysis in Organic Transformations written by Varun Rawat and published by CRC Press. This book was released on 2022-04-26 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt: As the broad challenges around energy and the environment have become the focus of much research, scientists and experts have dedicated their efforts to developing more active and selective catalytic systems for key chemical transformations. For many decades environmentally viable protocols for the synthesis of fine chemicals have been the crux of academic and industrial research. Heterogeneous Catalysis in Organic Transformations serves as an overview of this work, providing a complete description of role of heterogeneous catalysis in organic transformations and offering a review of the current and near future technologies and applications. Discusses the fundamentals of catalysis and compares the advantages and disadvantages of different types of catalyst systems Examines oxide nanoparticles and noble metal nanoparticles Consider organometallic compounds, solid-supported catalysts, and mesoporous materials Describes recent advances in metal-based heterogeneous catalysts and new reactions with possible mechanistic pathways Providing a comprehensive review of heterogeneous catalysis from the basics through recent advances, this book will be of keen interest to undergraduates, graduates, and researchers in chemistry, chemical engineering, and associated fields.

Computational Mechanisms of Au and Pt Catalyzed Reactions

Author : Elena Soriano
Publisher : Springer Science & Business Media
ISBN 13 : 3642210821
Total Pages : 265 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Computational Mechanisms of Au and Pt Catalyzed Reactions by : Elena Soriano

Download or read book Computational Mechanisms of Au and Pt Catalyzed Reactions written by Elena Soriano and published by Springer Science & Business Media. This book was released on 2011-06-19 with total page 265 pages. Available in PDF, EPUB and Kindle. Book excerpt: Structure, Bonding, and Reactivity of Reactant Complexes and Key Intermediates, by Elena Soriano and José Marco-Contelles.- Cycloisomerization of 1,n-Enynes Via Carbophilic Activation, by Patrick Yves Toullec and Véronique Michelet.- DFT-Based Mechanistic Insights into Noble Metal-Catalyzed Rearrangement of Propargylic Derivatives: Chirality Transfer Processes, by Olalla Nieto Faza and Angel R. de Lera.- N-Heterocyclic Carbene Complexes of Au, Pd, and Pt as Effective Catalysts in Organic Synthesis, by Andrea Correa, Steven P. Nolan and Luigi Cavallo.- Activation of Allenes by Gold Complexes: A Theoretical Standpoint, by Max Malacria, Louis Fensterbank and Vincent Gandon.- Heterocyclization of Allenes Catalyzed by Late Transition Metals: Mechanisms and Regioselectivity, by Benito Alcaide, Pedro Almendros, Teresa Martínez del Campo, Elena Soriano and José Marco-Contelles.- Gold-Catalyzed Cycloadditions Involving Allenes: Mechanistic Insights from Theoretical Studies, by Sergi Montserrat, Gregori Ujaque, Fernando López, José L. Mascareñas and Agustí Lledós.-

Computational Methods in Organometallic Catalysis

Author : Yu Lan
Publisher : John Wiley & Sons
ISBN 13 : 3527346031
Total Pages : 50 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Computational Methods in Organometallic Catalysis by : Yu Lan

Download or read book Computational Methods in Organometallic Catalysis written by Yu Lan and published by John Wiley & Sons. This book was released on 2021-04-13 with total page 50 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Beyond the Molecular Frontier

Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309168392
Total Pages : 238 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Beyond the Molecular Frontier by : National Research Council

Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.