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.

Computational Studies in Organometallic Chemistry

Computational Studies in Organometallic Chemistry
Title Computational Studies in Organometallic Chemistry PDF eBook
Author Stuart A. Macgregor
Publisher Springer
Pages 186
Release 2016-05-14
Genre Science
ISBN 3319316389

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The series Structure and Bonding publishes critical Reviews on Topics of Research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.

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 Methods in Catalysis and Materials Science

Computational Methods in Catalysis and Materials Science
Title Computational Methods in Catalysis and Materials Science PDF eBook
Author Rutger A. van Santen
Publisher John Wiley & Sons
Pages 475
Release 2015-11-19
Genre Technology & Engineering
ISBN 3527802665

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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.

Molecular Modeling of Inorganic Compounds

Molecular Modeling of Inorganic Compounds
Title Molecular Modeling of Inorganic Compounds PDF eBook
Author Peter Comba
Publisher John Wiley & Sons
Pages 344
Release 2009-07-10
Genre Science
ISBN 3527628134

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After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.

Fundamentals of Organometallic Catalysis

Fundamentals of Organometallic Catalysis
Title Fundamentals of Organometallic Catalysis PDF eBook
Author Dirk Steinborn
Publisher John Wiley & Sons
Pages 475
Release 2011-11-30
Genre Technology & Engineering
ISBN 3527327169

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Clearly structured and written with advanced undergraduate, graduate and PhD students in mind, this English edition of a successful German textbook not only focuses on organic reactions, but also on bio-relevant reactions. Important aspects of the catalytic mechanisms are discussed in detail while much additional information is also provided, such as industrial applications of the processes covered. With its many questions and answers included in all chapters at different knowledge levels, this book is also ideal for self-testing before exams.

Labs on Chip

Labs on Chip
Title Labs on Chip PDF eBook
Author Eugenio Iannone
Publisher CRC Press
Pages 1351
Release 2018-09-03
Genre Medical
ISBN 1351832069

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Labs on Chip: Principles, Design and Technology provides a complete reference for the complex field of labs on chip in biotechnology. Merging three main areas— fluid dynamics, monolithic micro- and nanotechnology, and out-of-equilibrium biochemistry—this text integrates coverage of technology issues with strong theoretical explanations of design techniques. Analyzing each subject from basic principles to relevant applications, this book: Describes the biochemical elements required to work on labs on chip Discusses fabrication, microfluidic, and electronic and optical detection techniques Addresses planar technologies, polymer microfabrication, and process scalability to huge volumes Presents a global view of current lab-on-chip research and development Devotes an entire chapter to labs on chip for genetics Summarizing in one source the different technical competencies required, Labs on Chip: Principles, Design and Technology offers valuable guidance for the lab-on-chip design decision-making process, while exploring essential elements of labs on chip useful both to the professional who wants to approach a new field and to the specialist who wants to gain a broader perspective.