Computational Catalysis

Computational Catalysis
Title Computational Catalysis PDF eBook
Author Aravind Asthagiri
Publisher Royal Society of Chemistry
Pages 277
Release 2014
Genre Science
ISBN 1849734518

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

Computational Modeling of Homogeneous Catalysis

Computational Modeling of Homogeneous Catalysis
Title Computational Modeling of Homogeneous Catalysis PDF eBook
Author Feliu Maseras
Publisher Springer Science & Business Media
Pages 373
Release 2006-04-11
Genre Science
ISBN 0306477181

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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

Computational Modeling for Homogeneous and Enzymatic Catalysis
Title Computational Modeling for Homogeneous and Enzymatic Catalysis PDF eBook
Author Keiji Morokuma
Publisher John Wiley & Sons
Pages 398
Release 2008-04-09
Genre Science
ISBN 3527621970

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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.

Simulating Enzyme Reactivity

Simulating Enzyme Reactivity
Title Simulating Enzyme Reactivity PDF eBook
Author Inaki Tunon
Publisher Royal Society of Chemistry
Pages 558
Release 2016-11-25
Genre Science
ISBN 1782624295

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

Fundamental Concepts in Heterogeneous Catalysis

Fundamental Concepts in Heterogeneous Catalysis
Title Fundamental Concepts in Heterogeneous Catalysis PDF eBook
Author Jens K. Nørskov
Publisher John Wiley & Sons
Pages 228
Release 2014-10-27
Genre Technology & Engineering
ISBN 1118888952

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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

Reviews in Computational Chemistry, Volume 31

Reviews in Computational Chemistry, Volume 31
Title Reviews in Computational Chemistry, Volume 31 PDF eBook
Author Abby L. Parrill
Publisher John Wiley & Sons
Pages 368
Release 2018-11-06
Genre Science
ISBN 1119518024

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The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics

Understanding Organometallic Reaction Mechanisms and Catalysis

Understanding Organometallic Reaction Mechanisms and Catalysis
Title Understanding Organometallic Reaction Mechanisms and Catalysis PDF eBook
Author Valentin P. Ananikov
Publisher John Wiley & Sons
Pages 483
Release 2014-08-29
Genre Science
ISBN 3527678220

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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.