Computational Catalysis

Computational Catalysis
Author: Aravind Asthagiri
Publisher: Royal Society of Chemistry
Total Pages: 277
Release: 2014
Genre: Science
ISBN: 1849734518

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
Author: Feliu Maseras
Publisher: Springer Science & Business Media
Total Pages: 373
Release: 2006-04-11
Genre: Science
ISBN: 0306477181

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
Author: Keiji Morokuma
Publisher: John Wiley & Sons
Total Pages: 398
Release: 2008-04-09
Genre: Science
ISBN: 3527621970

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
Author: Inaki Tunon
Publisher: Royal Society of Chemistry
Total Pages: 558
Release: 2016-11-25
Genre: Science
ISBN: 1782624295

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
Author: Jens K. Nørskov
Publisher: John Wiley & Sons
Total Pages: 228
Release: 2014-10-27
Genre: Technology & Engineering
ISBN: 1118888952

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

Understanding Organometallic Reaction Mechanisms and Catalysis

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

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.

Reviews in Computational Chemistry, Volume 31

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

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

Contemporary Catalysis

Contemporary Catalysis
Author: Paul C J Kamer
Publisher: Royal Society of Chemistry
Total Pages: 897
Release: 2017
Genre: Science
ISBN: 1849739900

Providing an integrated approach to the various aspects of catalysis, this textbook is ideal for graduate students from catalysis, engineering, and organic synthesis.

Heterogeneous Catalysts

Heterogeneous Catalysts
Author: Wey Yang Teoh
Publisher: John Wiley & Sons
Total Pages: 768
Release: 2021-02-23
Genre: Technology & Engineering
ISBN: 352781356X

Presents state-of-the-art knowledge of heterogeneous catalysts including new applications in energy and environmental fields This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. It provides the vision of addressing the foreseeable knowledge gap unfilled by classical knowledge in the field. Heterogeneous Catalysts: Advanced Design, Characterization and Applications begins with an overview on the evolution in catalysts synthesis and introduces readers to facets engineering on catalysts; electrochemical synthesis of nanostructured catalytic thin films; and bandgap engineering of semiconductor photocatalysts. Next, it examines how we are gaining a more precise understanding of catalytic events and materials under working conditions. It covers bridging pressure gap in surface catalytic studies; tomography in catalysts design; and resolving catalyst performance at nanoscale via fluorescence microscopy. Quantum approaches to predicting molecular reactions on catalytic surfaces follows that, along with chapters on Density Functional Theory in heterogeneous catalysis; first principles simulation of electrified interfaces in electrochemistry; and high-throughput computational design of novel catalytic materials. The book also discusses embracing the energy and environmental challenges of the 21st century through heterogeneous catalysis and much more. Presents recent developments in heterogeneous catalysis with emphasis on new fundamentals and emerging techniques Offers a comprehensive look at the important aspects of heterogeneous catalysis Provides an applications-oriented, bottoms-up approach to a high-interest subject that plays a vital role in industry and is widely applied in areas related to energy and environment Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry.