Computational Modeling Of Homogeneous Catalysis
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Computational Modeling Of Homogeneous Catalysis
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Author : Feliu Maseras
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Computational Modeling Of Homogeneous Catalysis written by Feliu Maseras 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 2006-04-11 with Science categories.
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.
Computational Modeling For Homogeneous And Enzymatic Catalysis
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Author : Keiji Morokuma
language : en
Publisher: John Wiley & Sons
Release Date : 2008-04-09
Computational Modeling For Homogeneous And Enzymatic Catalysis written by Keiji Morokuma 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 2008-04-09 with Science categories.
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.
Mechanisms In Homogeneous And Heterogeneous Epoxidation Catalysis
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Author : S. Ted Oyama
language : en
Publisher: Elsevier
Release Date : 2011-10-13
Mechanisms In Homogeneous And Heterogeneous Epoxidation Catalysis written by S. Ted Oyama and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-13 with Technology & Engineering categories.
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
Transition Metals In Coordination Environments
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Author : Ewa Broclawik
language : en
Publisher: Springer
Release Date : 2019-03-16
Transition Metals In Coordination Environments written by Ewa Broclawik and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-16 with Science categories.
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.
Computational Studies In Organometallic Chemistry
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Author : Stuart A. Macgregor
language : en
Publisher: Springer
Release Date : 2016-05-14
Computational Studies In Organometallic Chemistry written by Stuart A. Macgregor and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-05-14 with Science categories.
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.
Contemporary Catalysis
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Author : Paul C J Kamer
language : en
Publisher: Royal Society of Chemistry
Release Date : 2017-07-05
Contemporary Catalysis written by Paul C J Kamer and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-07-05 with Science categories.
Encompassing an integrated approach to the various aspects of catalysis, covering heterogeneous, homogeneous, organo-, bio-, and computational catalysis, as well as reaction and reactor engineering on an advanced level, this textbook is ideal for graduate students with diverse backgrounds, including catalysis, engineering, and organic synthesis. The basic principles of the various fields of catalysis are introduced in a concise way, preparing the reader for the more advanced chapters. Organometallic chemistry, surface science, biochemistry, nanoscience, transport phenomena and kinetics, reactor and reaction engineering are presented, spanning from the underlying science to industrial applications. Several important case studies on industrial applications are given. It includes catalyst preparation and characterisation and explores recent developments in the understanding of catalytic mechanisms, exploring advanced techniques such as operando spectroscopy.
Computational Modeling From Chemistry To Materials To Biology Proceedings Of The 25th Solvay Conference On Chemistry
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Author : Kurt Wuthrich
language : en
Publisher: World Scientific
Release Date : 2020-12-21
Computational Modeling From Chemistry To Materials To Biology Proceedings Of The 25th Solvay Conference On Chemistry written by Kurt Wuthrich and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-12-21 with Science categories.
Chaired by K Wüthrich (Nobel Laureate in Chemistry, 2002) and co-chaired by B Weckhuysen, this by-invitation-only conference has gathered 39 participants — who are leaders in the field of computational modeling and its applications in Chemistry, Material Sciences and Biology. Highlights of the Conference Proceedings are short, prepared statements by all the participants and the records of lively discussions on the current and future perspectives in the field of computational modeling, from chemistry to materials to biology.
Quantum Inorganic Chemistry
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Author :
language : en
Publisher: Royal Society of Chemistry
Release Date : 2003
Quantum Inorganic Chemistry written by and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with Science categories.
A discussion of recent developments in all aspects of computational chemistry.
The Organometallic Chemistry Of The Transition Metals
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Author : Robert H. Crabtree
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-20
The Organometallic Chemistry Of The Transition Metals written by Robert H. Crabtree 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 2011-09-20 with Science categories.
"One impressive and compressive book. . . . This review would have to be book size to do full justice to all the insights in this volume." —Journal of Metals Online Fully updated and expanded to reflect recent advances, this Fifth Edition of the classic text provides students and professional chemists with a comprehensive introduction to the principles and general properties of organometallic compounds, as well as including practical information on reaction mechanisms and detailed descriptions of contemporary applications. With increased focus on organic synthesis applications, nanoparticle science, and green chemistry, the Fifth Edition brings this vital resource up to date. New to the Fifth Edition: Chapters have been updated with relevant examples in the field, modern trends, and new applications; the organic applications chapter has been completely rewritten New end-of-chapter problems, along with their solutions Coverage enhanced with developments in nanoparticle science Increased focus on green chemistry An unparalleled pedagogic resource as well as a valuable working reference for professional chemists, with comprehensive coverage and up-to-date information, students and researchers in organic and organometallic chemistry will turn to The Organometallic Chemistry of the Transition Metals, Fifth Edition for the critical information they need on organometallic compounds, their preparation, and their use in synthesis.
Proceedings Of The 240 Conference
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Author : Aaron R. Dinner
language : en
Publisher: John Wiley & Sons
Release Date : 2015-01-07
Proceedings Of The 240 Conference written by Aaron R. Dinner 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 2015-01-07 with Science categories.
Based on the '240' Conference held at the University of Chicago in September of 2012, this special volume of The Advances in Chemical Physics series celebrates scientific research contributions and careers of R. Stephen Berry, Stuart A. Rice and Joshua Jortner. In addition to continuing the chemical physics field with a forum for critical, authoritative evaluations of advances in the discipline, Volume 157 explores the following topics: The Emergence and Breakdown of Complexity Dynamics at Extremes Grand Questions Regarding Biomolecular Homochirality in the Origin and Evolution of Life The book: celebrates the scientific research contributions and careers of R. Stephen Berry, Stuart A. Rice and Joshua Jortner contributes to the only series available that presents the cutting edge of research in chemical physics includes contributions from experts in this field of research structured with an editorial framework that makes the book an excellent supplement to an advanced graduate class in physical chemistry or chemical physics