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Computational Modeling For Homogeneous And Enzymatic Catalysis
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Book Synopsis Computational Modeling for Homogeneous and Enzymatic Catalysis by : Keiji Morokuma
Download or read book Computational Modeling for Homogeneous and Enzymatic Catalysis written by Keiji Morokuma and published by John Wiley & Sons. This book was released on 2008-04-09 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Modeling of Homogeneous Catalysis by : Feliu Maseras
Download or read book Computational Modeling of Homogeneous Catalysis written by Feliu Maseras and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computer Modeling of Chemical Reactions in Enzymes and Solutions by : Arieh Warshel
Download or read book Computer Modeling of Chemical Reactions in Enzymes and Solutions written by Arieh Warshel and published by Wiley-Interscience. This book was released on 1991-11-29 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Book Synopsis Computational Studies in Organometallic Chemistry by : Stuart A. Macgregor
Download or read book Computational Studies in Organometallic Chemistry written by Stuart A. Macgregor and published by Springer. This book was released on 2016-05-14 with total page 186 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Modeling of Catalytic Mechanisms of Glycyl Radical Enzymes by : Mikolaj Feliks
Download or read book Computational Modeling of Catalytic Mechanisms of Glycyl Radical Enzymes written by Mikolaj Feliks and published by . This book was released on 2014 with total page 86 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Methods in Catalysis and Materials Science by : Rutger A. van Santen
Download or read book Computational Methods in Catalysis and Materials Science written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2015-11-19 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Modeling of Inorganic Compounds by : Peter Comba
Download or read book Molecular Modeling of Inorganic Compounds written by Peter Comba and published by John Wiley & Sons. This book was released on 2009-07-10 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Fundamentals of Organometallic Catalysis by : Dirk Steinborn
Download or read book Fundamentals of Organometallic Catalysis written by Dirk Steinborn and published by John Wiley & Sons. This book was released on 2011-11-30 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Computational Catalysis by : Aravind Asthagiri
Download or read book Computational Catalysis written by Aravind Asthagiri and published by Royal Society of Chemistry. This book was released on 2014 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.
Download or read book Labs on Chip written by Eugenio Iannone and published by CRC Press. This book was released on 2018-09-03 with total page 1351 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Applied Homogeneous Catalysis with Organometallic Compounds by : Boy Cornils
Download or read book Applied Homogeneous Catalysis with Organometallic Compounds written by Boy Cornils and published by John Wiley & Sons. This book was released on 2017-09-05 with total page 1770 pages. Available in PDF, EPUB and Kindle. Book excerpt: The completely revised third edition of this four-volume classic is fully updated and now includes such topics as as CH-activation and multicomponent reactions. It describes the most important reaction types, new methods and recent developments in catalysis. The internationally renowned editors and a plethora of international authors (including Nobel laureate R. Noyori) guarantee high quality content throughout the book. A "must read" for everyone in academia and industry working in this field.
Book Synopsis Quantum Biochemistry by : Chérif F. Matta
Download or read book Quantum Biochemistry written by Chérif F. Matta and published by John Wiley & Sons. This book was released on 2010-01-14 with total page 978 pages. Available in PDF, EPUB and Kindle. Book excerpt: Divided into five major parts, the two volumes of this ready reference cover the tailoring of theoretical methods for biochemical computations, as well as the many kinds of biomolecules, reaction and transition state elucidation, conformational flexibility determination, and drug design. Throughout, the chapters gradually build up from introductory level to comprehensive reviews of the latest research, and include all important compound classes, such as DNA, RNA, enzymes, vitamins, and heterocyclic compounds. The result is in-depth and vital knowledge for both readers already working in the field as well as those entering it. Includes contributions by Prof. Ada Yonath (Nobel Prize in Chemistry 2009) and Prof. Jerome Karle (Nobel Prize in Chemistry 1985).
Book Synopsis Privileged Chiral Ligands and Catalysts by : Qi-Lin Zhou
Download or read book Privileged Chiral Ligands and Catalysts written by Qi-Lin Zhou and published by John Wiley & Sons. This book was released on 2011-02-10 with total page 670 pages. Available in PDF, EPUB and Kindle. Book excerpt: Catalytic asymmetric synthesis has been one of the most active research areas in chemistry (Nobel Prize in 2001). The development of efficient chiral catalysts plays a crucial role in asymmetric catalysis. Although many chiral ligands/catalysts have been developed in the past decades, the most efficient catalysts are derived from a few core structures, called "privileged chiral catalysts". This ultimate "must have" and long awaited reference for every chemist working in the field of asymmetric catalysis starts with the core structure of the catalysts, explaining why a certain ligand or catalyst is so successful. It describes in detail the history, the basic structural characteristics, and the applications of these "privileged catalysts". This novel presentation provides readers with a much deeper insight into the topic and makes it a must-have for organic chemists, catalytic chemists, chemists working with/on organometallics, chemists in industry, and libraries. From the contents: * BINAP * Bisphosphacycles - From DuPhos and BPE to a Diverse Set of Broadly Applied Ligands * Josiphos Ligands: From Discovery to Technical Applications * Chiral Spiro Ligands * Chiral Bisoxazoline Ligands * PHOX Ligands * Chiral Salen Complexes * BINOL * TADDOLate Ligands * Cinchona Alkaloids * Proline Derivatives
Book Synopsis Phosphorus Compounds by : Maurizio Peruzzini
Download or read book Phosphorus Compounds written by Maurizio Peruzzini and published by Springer Science & Business Media. This book was released on 2011-06-10 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: Each chapter of Phosphorus Compounds: Advanced Tools in Catalysis and Material Sciences have been carefully selected by the editors in order to represent a state-of-the-art overview of how phosphorus chemistry can provide solutions in various fields of applications. The editors have assembled an international array of world-renowned scientists and each chapter is written by experts in the fields of synthetic chemistry, homogeneous catalysis, dendrimers, theoretical calculations, materials science, and medicinal chemistry with a special focus on the chemistry of phosphorus compounds. Phosphorus Compounds: Advanced Tools in Catalysis and Material Sciences is of interest to a general readership ranging from advanced university course students to experts in academia and industry.
Download or read book Glutathione written by Leopold Flohe and published by CRC Press. This book was released on 2018-08-29 with total page 642 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first serious attempt to synthesize all that became known of glutathione over the last three decades. The book contains an update of glutathione biosynthesis with special emphasis on its regulation in adaptive stress responses. Other chapters review glutathione transport systems and glutathione peroxidases and their differences in substrate specificities and localization. Further contributions center on the diversified roles of different glutathione-S-transferases and the roles of nitrosoglutathione and glutaredoxins - a subfamily of redoxins. The book closes with discussions of the analogous or homologous thiol metabolism in pathogens and the potential suitability of involved enzymes as drug targets. Key selling features: Summarizing the way glutathione is involved in stress responses Compiling the multiple ways glutathione affects inflammatory responses Disclosing how glutathione dampens programmed cell death such as ferroptosis Exploring the enigma of how enzymes accelerate glutathione-dependent processes Discussing how detoxification and redox regulation is mediated by glutathionylation Reviewing the ways glutaredoxins catalyze protein disulfide reduction Highlighting the medical impact of glutathione-related metabolic pathways Illustrating the role thiol metabolism of pathogens might play in drug discovery
Book Synopsis Computational Modeling of Heterogeneous Catalysis for Molecular and Kinetic Understanding of Aerobic Oxidation and Electrocatalytic Oxygen Reduction by : Aurora Naomi Janes
Download or read book Computational Modeling of Heterogeneous Catalysis for Molecular and Kinetic Understanding of Aerobic Oxidation and Electrocatalytic Oxygen Reduction written by Aurora Naomi Janes and published by . This book was released on 2021 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rational design of heterogeneous catalysts is of utmost importance to improve the efficiency of industrial chemical synthesis. In this thesis, we investigate two chemical reactions catalyzed by heterogeneous catalysts through theoretical modeling, the aerobic esterification of primary alcohols and the two electron oxygen reduction reaction. First, we develop a microkinetic modeling code, Micki, that both provides an easy-to-use interface for standard statistical mechanical methods for microkinetic modeling as well as novel ways to incorporate complex physics that influence the liquid-solid interface. Then we use Micki to determine the role of P block promoters for the aerobic esterification of alcohols. Tellurium atoms modify the electronic structure of the catalyst which reduces the barrier of the rate limiting step, C-H bond scission, as well as providing lower energy pathways for O2 reduction. Next, we develop a theoretical framework to evaluate the performance of cobalt dichalcogenides based on density functional theory calculations. Together with experimental collaborators, we discover the best 2e? ORR catalysts in acidic media to date as well as transferable physical principles. We apply these physical principles to nickel dichalcogenides and cobalt nickel dichalcogen alloys. We conclude that while nickel dichalcogenides show great promise for 2e? ORR, the alloy does not as neighboring metal centers have little electronic influence on each other. Finally we use Micki to develop an electrochemical microkinetic model of 2e? ORR on cobalt dichalcogenide catalysts and compare results to bulk electrolysis experiments. While significant work must be done to reach quantitative accuracy for electrochemical kinetic models, our results indicate qualitative trends are properly modeled and electrochemical kinetic models can be used to predict catalyst performance.
Book Synopsis Complexity in Chemistry and Beyond: Interplay Theory and Experiment by : Craig Hill
Download or read book Complexity in Chemistry and Beyond: Interplay Theory and Experiment written by Craig Hill and published by Springer. This book was released on 2013-01-08 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: Complexity occurs in biological and synthetic systems alike. This general phenomenon has been addressed in recent publications by investigators in disciplines ranging from chemistry and biology to psychology and philosophy. Studies of complexity for molecular scientists have focussed on breaking symmetry, dissipative processes, and emergence. Investigators in the social and medical sciences have focused on neurophenomenology, cognitive approaches and self-consciousness. Complexity in both structure and function is inherent in many scientific disciplines of current significance and also in technologies of current importance that are rapidly evolving to address global societal needs. Several of these multifaceted scientific disciplines are addressed in this book including complexity from the general and philosophical perspective, magnetic phenomena, control of self assembly and function in large multicomponent clusters, application of theory to probe structure and mechanism in highly complex molecular species, and the design of multifunctional nanoscale molecules of value in decontamination and solar fuels research. Each chapter is both a review and addresses some ongoing challenges, thus each should provide a good preparation for further work in these highly active areas of research endeavour.
