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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.


Metal-Organic Frameworks. Applications from Catalysis to Gas Storage Metal-Organic Frameworks. Applications from Catalysis to Gas Storage

Автор: David Farrusseng

Год издания: 

An international and interdisciplinary team of leading experts from both academia and industry report on the wide range of hot applications for MOFs, discussing both the advantages and limits of the material. The resulting overview covers everything from catalysis, H2 and CH4 storage and gas purification to drug delivery and sensors. From the Contents: – Design of Porous Coordination Polymers/Metal-Organic Frameworks: Past, Present and Future – Design of Functional Metal-Organic Frameworks by Post-Synthetic Modification – Thermodynamic Methods for Prediction of Gas Separation in Flexible Frameworks – Separation and purification of gases by MOFs – Opportunities for MOFs in CO2 capture from flue gases, natural gas and syngas by adsorption – Manufacture of MOF thin films on structured supports for separation and catalysis – Research status of Metal-Organic Frameworks for on-board cryo-adsorptive hydrogen storage applications – Separation of xylene isomers – Metal-Organic Frameworks as Catalysts for Organic Reactions – Biomedical applications of Metal Organic Frameworks – Metal Organic Frameworks for Biomedical Imaging – Luminescent Metal-Organic Frameworks – Deposition of thin films for sensor applications – Industrial MOF Synthesis – MOF shaping and immobilisation A must-have for every scientist in the field.


Searching for Molecular Solutions. Empirical Discovery and Its Future Searching for Molecular Solutions. Empirical Discovery and Its Future

Автор: Ian Dunn S.

Год издания: 

A comprehensive look at empirical approaches to molecular discovery, their relationships with rational design, and the future of both Empirical methods of discovery, along with serendipitous and rational design approaches, have played an important role in human history. Searching for Molecular Solutions compares empirical discovery strategies for biologically useful molecules with serendipitous discovery and rational design, while also considering the strengths and limitations of empirical pathways to molecular discovery. Logically arranged, this text examines the different modes of molecular discovery, empha-sizing the historical and ongoing importance of empirical strategies. Along with a broad overview of the subject matter, Searching for Molecular Solutions explores: The differing modes of molecular discovery Biological precedents for evolutionary approaches Directed evolutionary methods and related areas Enzyme evolution and design Functional nucleic acid discovery Antibodies and other recognition molecules General aspects of molecular recognition Small molecule discovery approaches Rational molecular design The interplay between empirical and rational strategies and their ongoing roles in the future of molecular discovery Searching for Molecular Solutions covers several major areas of modern research, development, and practical applications of molecular sciences. This text offers empirical-rational principles of broad relevance to scientists, professionals, and students interested in general aspectsof molecular discovery, as well as the thought processes behind experimental approaches. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.


Stereoselective Organocatalysis. Bond Formation Methodologies and Activation Modes Stereoselective Organocatalysis. Bond Formation Methodologies and Activation Modes

Автор: Ramon Torres Rios

Год издания: 

Sets forth an important group of environmentally friendly organic reactions With contributions from leading international experts in organic synthesis, this book presents all the most important methodologies for stereoselective organocatalysis, fully examining both the activation mode as well as the type of bond formed. Clear explanations guide researchers through all the most important methods used to form key chemical bonds, including carbon-carbon (C–C), carbon-nitrogen (C–N), and carbon-halogen (C–X) bonds. Moreover, readers will discover how the use of non-metallic catalysts facilitates a broad range of important reactions that are environmentally friendly and fully meet the standards of green chemistry. Stereoselective Organocatalysis begins with an historical overview and a review of activation modes in asymmetric organocatalysis. The next group of chapters is organized by bond type, making it easy to find bonds according to their applications. The first of these chapters takes a detailed look at the many routes to C–C bond formation. Next, the book covers: Organocatalytic C–N bond formation C–O bond formation C–X bond formation C–S, C–Se, and C–B bond formation Enantioselective organocatalytic reductions Cascade reactions forming both C–C bonds and C–heteroatom bonds The final chapter is devoted to the use of organocatalysis for the synthesis of natural products. All the chapters in the book are extensively referenced, serving as a gateway to the growing body of original research reports and reviews in the field. Based on the most recent findings and practices in organic synthesis, Stereoselective Organocatalysis equips synthetic chemists with a group of organocatalytic reactions that will help them design green reactions and overcome many challenges in organic synthesis.


Self-Assembled Supramolecular Architectures. Lyotropic Liquid Crystals Self-Assembled Supramolecular Architectures. Lyotropic Liquid Crystals

Автор: Nissim Garti

Год издания: 

This book will describe fundamentals and recent developments in the area of Self-Assembled Supramolecular Architecture and their relevance to the understanding of the functionality of membranes as delivery systems for active ingredients. As the heirarchial architectures determine their performance capabilities, attention will be paid to theoretical and design aspects related to the construction of lyotropic liquid crystals: mesophases such as lamellar, hexagonal, cubic, sponge phase micellosomes. The book will bring to the reader mechanistic aspects, compositional considerations, transition within phases, solubilization capacities, drug entrapment and release mechanisms and transmembrane, transdermal, and other transport phenomena. It will stress the importance of these mesostructures to crystallization and polymorphism of drugs, fats, and nutraceuticals and will discuss regioselectivity of organic and enzymatic reactions that take place at interfaces and within the channels of the mesophase. The book will bring studies on the use of these mesophase as crystallization or particulation media for the formation of nanoparticles and nanocrystals. Chapters will discuss applications in the areas of pharmaceuticals, food, cosmetics, plastics, paper, agro-chemistry and industrial applications.


Molecular Metal-Metal Bonds. Compounds, Synthesis, Properties Molecular Metal-Metal Bonds. Compounds, Synthesis, Properties

Автор: Stephen Liddle T.

Год издания: 

Systematically covering all the latest developments in the field, this is a comprehensive and handy introduction to metal-metal bonding. The chapters follow a uniform, coherent structure for a clear overview, allowing readers easy access to the information. The text covers such topics as synthesis, properties, structures, notable features, reactivity and examples of applications of the most important compounds in each group with metal-metal bonding throughout the periodic table. With its general remarks at the beginning of each chapter, this is a must-have reference for all molecular inorganic chemists, including PhD students and postdocs, as well as more experienced researchers.