Computational Methods in Catalysis and Materials Science PDF Download

Author: Rutger A. van Santen
Publisher: John Wiley & Sons
ISBN: 3527802665
Category : Technology & Engineering
Languages : en
Pages : 472

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Book Description
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.

Author: Aravind Asthagiri
Publisher: Royal Society of Chemistry
ISBN: 1849734518
Category : Science
Languages : en
Pages : 277

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Book Description
This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.

Author: Rutger A. van Santen
Publisher: John Wiley & Sons
ISBN: 3527608346
Category : Science
Languages : en
Pages : 488

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Book Description
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.

Author: Inaki Tunon
Publisher: Royal Society of Chemistry
ISBN: 1782624295
Category : Science
Languages : en
Pages : 558

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Book Description
Exploring the theories, methodologies and applications in simulations of enzymatic reactions, this book is a great resource for postgraduate students and researchers.

Author: Feliu Maseras
Publisher: Springer Science & Business Media
ISBN: 0306477181
Category : Science
Languages : en
Pages : 368

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Book Description
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.

Author: Valentin P. Ananikov
Publisher: John Wiley & Sons
ISBN: 3527678220
Category : Science
Languages : en
Pages : 400

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Book Description
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.

Author: Jens K. Nørskov
Publisher: John Wiley & Sons
ISBN: 1118888952
Category : Technology & Engineering
Languages : en
Pages : 228

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Book Description
This book is based on a graduate course and suitable as a primer for any newcomer to the field, this book is a detailed introduction to the experimental and computational methods that are used to study how solid surfaces act as catalysts. Features include: First comprehensive description of modern theory of heterogeneous catalysis Basis for understanding and designing experiments in the field Allows reader to understand catalyst design principles Introduction to important elements of energy transformation technology Test driven at Stanford University over several semesters

Author: Franklin (Feng) Tao
Publisher: John Wiley & Sons
ISBN: 1118843525
Category : Science
Languages : en
Pages : 344

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Book Description
This book presents both the fundamentals concepts and latestachievements of a field that is growing in importance since itrepresents a possible solution for global energy problems. It focuses on an atomic-level understanding ofheterogeneous catalysis involved in important energy conversionprocesses. It presents a concise picture for the entire areaof heterogeneous catalysis with vision at the atomic- and nano-scales, from synthesis, ex-situ and in-situ characterization,catalytic activity and selectivity, to mechanistic understandingbased on experimental exploration and theoretical simulation. The book: Addresses heterogeneous catalysis, one of the crucialtechnologies employed within the chemical and energyindustries Presents the recent advances in the synthesis andcharacterization of nanocatalysts as well as a mechanisticunderstanding of catalysis at atomic level for important processesof energy conversion Provides a foundation for the potential design ofrevolutionarily new technical catalysts and thus the furtherdevelopment of efficient technologies for the global energyeconomy Includes both theoretical studies and experimentalexploration Is useful as both a textbook for graduate and undergraduatestudents and a reference book for scientists and engineers inchemistry, materials science, and chemical engineering

Author: Keiji Morokuma
Publisher: John Wiley & Sons
ISBN: 3527621970
Category : Science
Languages : en
Pages : 398

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Book Description
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.

Author: Yu Lan
Publisher: John Wiley & Sons
ISBN: 3527346015
Category : Science
Languages : en
Pages : 50

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Book Description
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.