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Saturday, May 9, 2020 | History

7 edition of Computational Modeling of Homogeneous Catalysis (Catalysis by Metal Complexes) found in the catalog.

Computational Modeling of Homogeneous Catalysis (Catalysis by Metal Complexes)

  • 184 Want to read
  • 31 Currently reading

Published by Springer .
Written in English

    Subjects:
  • Catalysis,
  • Science/Mathematics,
  • Science,
  • Technology & Industrial Arts,
  • Chemistry - Physical & Theoretical,
  • General,
  • Medical-General,
  • Science / Chemistry / Inorganic,
  • Science-Chemistry - Physical & Theoretical,
  • Technology / General,
  • Computer Simulation

  • Edition Notes

    ContributionsF. Maseras (Editor), Agustí Lledós (Editor)
    The Physical Object
    FormatHardcover
    Number of Pages384
    ID Numbers
    Open LibraryOL8370316M
    ISBN 10140200933X
    ISBN 109781402009334

    The enormous challenge of moving our societies to a more sustainable future offers several exciting opportunities for computational chemists. The first principles approach to “catalysis by design” will enable new and much greener chemical routes to produce vital fuels and fine chemicals. This prospective outlines a wide variety of case studies to underscore how the use of theoretical. The methods commonly used for the computational modeling of homogeneous catalysis are briefly reviewed, with emphasis on their accuracy and range of applicability.

    Machine Learning for Computational Heterogeneous Catalysis. data science and machine learning have largely advanced and shaped the fields of chemistry, materials science and homogeneous catalysis. 8, 9 Data about heterogeneous catalysts (chemical or electro‐chemical) can be used to train machine learning models in order to predict.   simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surfaceAuthor: Olaf Deutschmann.

    The section “Computational Catalysis” is dedicated to publishing original computational-based investigations within the broad field of catalysis. This includes the development of new computational techniques and screening methods, as well as the rigorous application of current computational tools for discovering new catalysts, reaction. no book available that gives real insight in the many new and old reactions of importance. This book aims to provide a balanced overview of the vibrant and growing field of homogeneous catalysis to chemists trained in different disciplines, and to graduate students who take catalysis as a main or secondary subject.


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Computational Modeling of Homogeneous Catalysis (Catalysis by Metal Complexes) Download PDF EPUB FB2

Computational Modelling of Homogeneous Catalysis is an Computational Modeling of Homogeneous Catalysis book 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 : Paperback.

Computational Modeling of Homogeneous Catalysis (Catalysis by Metal Complexes Book 25) - Kindle edition by Feliu Maseras, Agustí Lledós. Download it once and read it on your Kindle device, PC, phones or tablets.

Use features like bookmarks, note taking and highlighting while reading Computational Modeling of Homogeneous Catalysis (Catalysis by Metal Complexes Book 25).

Computational Modeling of Homogeneous Catalysis. Editors (view affiliations) Feliu Maseras; Agustí Lledós; Book. 67 Citations; Search within book. Front Matter. Pages i-xii.

PDF. Computational Methods for Homogeneous Catalysis. Feliu Maseras, Agustí Lledós. Pages "This book presents an updated account on the status of the computational modeling of homogenous catalysis at the beginning of the 21st century.

The reader will be able to use the book as a reference. it should be of interest both to established researchers and to interested graduate students.

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. As a result, computational modelling is now an essential tool for the characterization and understanding of the reaction mechanisms at play in homogeneous catalysis.

Computational Modelling of Homogeneous Catalysis is an extensive collection of recent results on a wide array of catalytic processes. Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge‐Base for Designing Efficient Catalysts. Computational methods for homogeneous catalysis --Olefin polymerization by early transition metal catalysts --The key steps in olefin polymerization catalyzed by late transition metals --Hydrogenation of carbon dioxide --Catalytic enantioselective hydrogenation of alkenes --Isomerization of double and triple C-C bonds at a metal center --Rhodium diphosphine hydroformylation --Transition metal catalyzed borations --Enantioselective hydrosilylation by chiral Pd based homogeneous catalysts.

RETURN TO ISSUE PREV Book Review NEXT. Book Review of Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts. Russell J. Boyd; View Author Information. Dalhousie University. Cite this: J. Chem. Soc., 31, Cited by: 1. models[13] and reactor design.[14] However, since the catalyst functionality is often determined by microscopic enviroments such as step sites and defects,[15] atomistic models, in particular in combination with density functional theory (DFT), remain the workhorses of computational heterogeneous catalysis research.

The methods commonly used for the computational modeling of homogeneous catalysis are briefly reviewed, with emphasis on their accuracy and range of applicability. Special mention is made to extended Hückel, Hartree-Fock and derived methods, density functional theory, molecular mechanics and hybrid quantum mechanics/molecular mechanics by: 4.

Microkinetic modeling, consisting in the construction of explicit kinetic reaction networks merging the rate constants provided by calculation and concentration data supplied by experiment, is a simple and elegant way to introduce concentration effects in the computational description of homogeneous by: 8.

Get this from a library. Computational Modeling of Homogeneous Catalysis. [Feliu Maseras; Agustí Lledós] -- 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. Gadi Rothenberg- Catalysis: Concepts and Green Applications (Wiley-VCH, ) R.A. van Santan, M. Neurock - Molecular Heterogeneous Catalysis: A conceptual and computational approach (Wiley-VCH, ) History of Catalysis: List of Web pages, including Fifty Years of Catalysis - A list of major advances in the field Preliminaries; Contents; Contributors; Acknowledgements; Preface; Computational Methods for Homogeneous Catalysis; Olefin Polymerization by Early Transition Metal Catalysts; The Key Steps in Olefin Polymerization Catalyzed by Late Transition; Hydrogenation of Carbon Dioxide; Catalytic Enantioselective Hydrogenation of Alkenes; Isomerization of Double and Triple C-C Bonds at a Metal.

Introduction. The discovery of Ziegler-Natta (ZN) catalysts in the s for the polymerization of olefins is one of the fundamental events of the last century in chemistry that has also had huge impact on the chemical industry [, ].Heterogeneous ZN catalysts, are among the most important industrial catalysts used in polymerization reactions to produce polyethylene (PE) and isotactic Cited by: 8.

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. Keywords: Computational Chemistry, Density functional theory (DFT), Molecular Modeling, Homogeneous Catalysis, Catalyst Design.

Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide. An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade.

Experimental work has extended from ultra-high vacuum and low temperature towards operando conditions. These developments have motivated the computational community New catalytic materials for energy and chemistry in transitionCited by:   The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials.

With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical. Computational methods based on quantum mechanical modeling are increasingly used to provide insight into mechanistic aspects of homogeneous catalysis.

While the potential and value of such methods are obvious, it is also clear that it remains challenging to obtain reliable and predictive mechanistic insights from modeling.

In this Perspective, we assess the various factors influencing the Cited by: 5.simulation becoming valuable tools in heterogeneous catalysis.

This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface.Book Editor(s): Prof.

Dr. Keiji Morokuma. Cherry L. Emerson Center for Scientific Computation, Emory University, Department of Chemistry, Dickey Dr., Atlanta, GAUSA Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge‐Base for Designing Efficient Catalysts.

Related; Information; Close Figure Viewer.