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Computational Modeling Of Homogeneous Catalysis
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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.
Book Synopsis Computational Modeling for Homogeneous and Enzymatic Catalysis by : Keiji Morokuma
Download or read book Computational Modeling for Homogeneous and Enzymatic Catalysis written by Keiji Morokuma and published by John Wiley & Sons. This book was released on 2008-04-09 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope -- nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more -- this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts.
Book Synopsis Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis by : S. Ted Oyama
Download or read book Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis written by S. Ted Oyama and published by Elsevier. This book was released on 2011-10-13 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: The catalytic epoxidation of olefins plays an important role in the industrial production of several commodity compounds, as well as in the synthesis of many intermediates, fine chemicals, and pharmaceuticals. The scale of production ranges from millions of tons per year to a few grams per year. The diversity of catalysts is large and encompasses all the known categories of catalyst type: homogeneous, heterogeneous, and biological. This book summarizes the current status in these fields concentrating on rates, kinetics, and reaction mechanisms, but also covers broad topics including modeling, computational simulation, process concepts, spectroscopy and new catalyst development. The similarities and distinctions between the different reaction systems are compared, and the latest advances are described. - Comprehensive listing of epoxide products - Broad comparison of turnover frequencies of homogeneous, hetergeneous, main-group, biomimetic and biological catalysts - Analysis of the general strengths and weaknesses of varied catalytic systems - Detailed description of the mechanisms of reaction for classical and emerging catalysts
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.
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 2002-10-31 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Modelling of Homogeneous Catalysis is an extensive collection of recent results on a wide array of catalytic processes. The chapters are, in most cases, authored by the researchers who have performed the calculations. 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, including: -olefin polymerization; -hydrogenation; -alkene/alkyne isomerization; -hydroformylation; -hydroboration; hydrosylation; -dihydroxylation; -benzannulation; -epoxidation; -N-N triple bond activation. This book facilitates understanding by experimental chemists in the field on what has already been accomplished and what can be expected from calculations in the near future. In addition, the book provides computational chemists with a first-hand knowledge on the state of the art in this exciting field.
Book Synopsis Applied Homogeneous Catalysis by : Arno Behr
Download or read book Applied Homogeneous Catalysis written by Arno Behr and published by John Wiley & Sons. This book was released on 2012-04-16 with total page 717 pages. Available in PDF, EPUB and Kindle. Book excerpt: Auf fortgeschrittenem Niveau und mit didaktischem Anspruch bietet Ihnen dieser Band zahlreiche Fragen mit Antworten und eine breite Palette von Fallstudien aus der Industrie, ergänzt durch weiterführende Literaturhinweise und Referenzen der Originalliteratur. Insbesondere geht es um die modernsten katalytischen Prozesse mit ihren Anwendungen in der Pharmazie und der Feinchemikalien-Industrie, wobei auch kommerzielle Aspekte besprochen werden. Der Autor, ein erfahrener Dozent mit Industriepraxis, legt Chemikern und Chemieingenieuren damit ein praxistaugliches Hilfsmittel vor.
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.
Book Synopsis Homogeneous Catalysis Concepts and Basics by : Mohammad Reza Rahimpour
Download or read book Homogeneous Catalysis Concepts and Basics written by Mohammad Reza Rahimpour and published by Elsevier. This book was released on 2024-08-15 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Homogeneous Hydrogenation and Metathesis Reactions, a volume in the Advances in Catalysis series, covers hydrogenation and metathesis reactions in two separate sections. The first section is devoted to homogeneous hydrogenation reactions and related processes, including hydrogenation of alkenes, esters, olefins, etc. In the second section, the metathesis reactions of olefins, alkenes, and alkynes are presented. In addition, the industrial application of homogeneous metathesis reactions is investigated. - Includes thermodynamic and kinetic studies of homogeneous catalysts - Describes transition metal, ligand and solvent role in homogeneous catalysts - Explains preparation, characterization, deactivation and regeneration of homogeneous catalysts - Presents homogeneous catalysts by clusters, carbenes, fixed metal-complexes, and liquid-liquid multiphase catalysts
Author :Piet W.N.M. van Leeuwen Publisher :Springer Science & Business Media ISBN 13 :1402020007 Total Pages :413 pages Book Rating :4.4/5 (2 download)
Book Synopsis Homogeneous Catalysis by : Piet W.N.M. van Leeuwen
Download or read book Homogeneous Catalysis written by Piet W.N.M. van Leeuwen and published by Springer Science & Business Media. This book was released on 2006-08-02 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: No available as softcover No other book available that gives insight into so many reactions of importance, while the field of homogeneous catalysis is becoming more and more important to organic chemists, industrial chemists, and academia. Gives real insight in the many new and old reactions of importance, based on the author's extensive experience in both teaching and industrial practice. Provide background to chemists trained in a different discipline and graduate and masters students who take catalysis as a main or secondary topic.
Book Synopsis Applied Homogeneous Catalysis with Organometallic Compounds by : Boy Cornils
Download or read book Applied Homogeneous Catalysis with Organometallic Compounds written by Boy Cornils and published by John Wiley & Sons. This book was released on 2017-09-05 with total page 1770 pages. Available in PDF, EPUB and Kindle. Book excerpt: The completely revised third edition of this four-volume classic is fully updated and now includes such topics as as CH-activation and multicomponent reactions. It describes the most important reaction types, new methods and recent developments in catalysis. The internationally renowned editors and a plethora of international authors (including Nobel laureate R. Noyori) guarantee high quality content throughout the book. A "must read" for everyone in academia and industry working in this field.
Book Synopsis Mechanisms in Homogeneous Catalysis by : Brian Heaton
Download or read book Mechanisms in Homogeneous Catalysis written by Brian Heaton and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: While chemists using spectroscopic methods need to learn from the specialists, they do not normally read the spectroscopists' original papers. This book provides this very information -- summarizing some recent advances in the mechanistic understanding of metallocene polymerization catalysts and the role of NMR spectroscopy in these endeavors. Adopting a real practice-oriented approach, the authors focus on two of the most important spectroscopic techniques with two parts devoted to each of NMR and IR spectroscopy - as well as on important industrial applications with regard to the reaction discussed. Rather than providing a complete and exhaustive review of homogeneous hydrogenation and its detailed mechanisms, the book focuses on the specific spectroscopic techniques and the mechanistic information that has been obtained from their application. The result is unique in its scope, allowing chemists from different fields to learn which techniques can be applied for their specific synthetic problems. The prizewinning editor, Professor Brian Heaton, is the key player in the field, and has brought together here a team of authors to cater for specialists, and researchers in industry and academia.
Book Synopsis Fundamentals of Organometallic Catalysis by : Dirk Steinborn
Download or read book Fundamentals of Organometallic Catalysis written by Dirk Steinborn and published by John Wiley & Sons. This book was released on 2011-11-30 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Organometallic Chemistry by : Olaf Wiest
Download or read book Computational Organometallic Chemistry written by Olaf Wiest and published by Springer Science & Business Media. This book was released on 2012-02-27 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Catalysis: An Integrated Approach by : R.A. van Santen
Download or read book Catalysis: An Integrated Approach written by R.A. van Santen and published by Elsevier. This book was released on 2000-09-26 with total page 646 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book concentrates on industrially relevant reactions which are catalyzed by heterogeneous and homogeneous catalysts. Homogeneous catalysis by metal complexes is treated jointly with heterogeneous catalysis using metallic and non-metallic solids. In both areas the high degree of sophistication of spectroscopic techniques and theoretical modelling has led to an enormous increase in our understanding at the molecular level. This holds for the kinetics of the reactions and the reactivities of the catalysts, as well as for the syntheses of the catalytic materials. The development of catalysis science since the first edition of this book has necessitated a thorough revision, including special chapters on biocatalysis, catalyst characterization and adsorption methods. The multidisciplinary nature of catalysis is reflected in the choice of a novel combination of basic disciplines which will be refreshing and inspiring to readers.
Book Synopsis New Directions in the Modeling of Organometallic Reactions by : Agustí Lledós
Download or read book New Directions in the Modeling of Organometallic Reactions written by Agustí Lledós and published by Springer Nature. This book was released on 2020-11-05 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Catalysis written by Gadi Rothenberg and published by John Wiley & Sons. This book was released on 2017-09-06 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: This introductory textbook covers all aspects of catalysis. It also bridges computational methods, industrial applications and green chemistry, with over 600 references. The book is aimed at chemistry and chemical engineering students, and is suitable for both senior undergraduate- and graduate-level courses, with many examples and hands-on exercises. The author, a renowned researcher in catalysis, is well known for his clear teaching and writing style (he was voted "lecturer of the year" by the chemistry students). Following an introduction to green chemistry and the basics of catalysis, the book covers the principles and applications of homogeneous catalysis, heterogeneous catalysis and biocatalysis. Each chapter includes up-to-date industrial examples, that demonstrate how catalysis helps our society reach the goals of sustainable development. Since its publication in 2008, Catalysis: Concepts and Green Applications has become the most popular textbook in catalysis. This second edition is updated with the latest developments in catalysis research in academia and industry. It also contains 50 additional exercises, based on the suggestions of students and teachers of chemistry and chemical engineering from all over the world. The book is also available in the Chinese language (https://detail.tmall.com/item.htm?spm=a212k0.12153887.0.0.4e60687dUTEDKm&id=619581126247). Additional teaching material (original figures as PowerPoint lecture slides) is freely available in the Supplementary Material.
Book Synopsis The Microkinetics of Heterogeneous Catalysis by : J. A. Dumesic
Download or read book The Microkinetics of Heterogeneous Catalysis written by J. A. Dumesic and published by Wiley-VCH. This book was released on 1993-04-20 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: Defines the emerging field of catalytic reaction synthesis in the search for new catalysts and catalytic processes. Illustrates how experimental data from diverse sources can be consolidated to form a quantitative description of the essential chemistry taking place on the catalyst surface. Elucidates the possible relationships between catalyst kinetic properties and surface chemical bonding properties. Offers examples of microkinetic analysis and catalytic reaction synthesis for a variety of catalytic reactions over metals, oxides, and zeolite catalysts. Illustrates the underlying strategy used to formulate a microkinetic model, calibrate the model to the existing experimental data, and assess the critical aspects of the essential surface chemistry involved in the catalytic process.
