Download or read book Transition State Modeling for Catalysis written by Donald G. Truhlar and published by . This book was released on 1999 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the latest research on the applications of computational chemistry, computational biochemistry, and computational physics to the new field of direct modeling of transition states for catalytic reactions. It includes all types of catalysts: organometals, metals and metalloids, metal oxides and zeolites, and enzymes.
Download or read book Transition States of Biochemical Processes written by R. Gandour and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 625 pages. Available in PDF, EPUB and Kindle. Book excerpt: The transItIOn-state theory has been, from the point of its inception, the most influential principle in the development of our knowledge of reaction mechanisms in solution. It is natural that as the field of biochemical dynamics has achieved new levels of refinement its students have increasingly adopted the concepts and methods of transition-state theory. Indeed, every dynamical problem of biochemistry finds its most elegant and economical statement in the terms of this theory. Enzyme catalytic power, for example, derives from the interaction of enzyme and substrate structures in the transition state, so that an understanding of this power must grow from a knowledge of these structures and interactions. Similarly, transition-state interactions, and the way in which they change as protein structure is altered, constitute the pivotal feature upon which molecular evolution must turn. The complete, coupled dynamical system of the organism, incorporating the transport of matter and energy as well as local chemical processes, will eventually have to yield to a description of its component transition-state structures and their energetic response characteristics, even if the form of the description goes beyond present-day transition-state theory. Finally, the importance of biochemical effectors in medicine and agriculture carries the subject into the world of practical affairs, in the use of transition-state information for the construction of ultra potent biological agents.
Download or read book Reaction Rate Theory and Rare Events written by Baron Peters and published by Elsevier. This book was released on 2017-03-22 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. - Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere - Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events - Uses graphics and explicit examples to explain concepts - Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises
Download or read book Theoretical Aspects of Transition Metal Catalysis written by Gernot Frenking and published by Springer Science & Business Media. This book was released on 2005-06-23 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Transition metal catalysis belongs to the most important chemical research areas because a ubiquitous number of chemical reactions are catalyzed by transition metal compounds. Many efforts are being made by industry and academia to find new and more efficient catalysts for chemical processes. Transition metals play a prominent role in catalytic research because they have been proven to show an enormous diversity in lowering the activation barrier for chemical reactions. For many years, the search for new catalysts was carried out by trial and error, which was costly and time consuming. The understanding of the mechanism of the catalytic process is often not very advanced because it is difficult to study the elementary steps of the catalysis with experimental techniques. The development of modern quantum chemical methods for calculating possible intermediates and transition states was a breakthrough in gaining an understanding of the reaction pathways of transition metal catalyzed reactions. This volume, organized into eight chapters written by leading scientists in the field, illustrates the progress made during the last decade. The reader will obtain a deep insight into the present state of quantum chemical research in transition metal catalysis.
Download or read book Chemistry 2e written by Paul Flowers and published by . This book was released on 2019-02-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
Download or read book Frontiers of Green Catalytic Selective Oxidations written by Konstantin P. Bryliakov and published by Springer. This book was released on 2020-10-15 with total page 295 pages. Available in PDF, EPUB and Kindle. Book excerpt: The demand for novel efficient and environmentally sustainable chemo, regio- and stereoselective catalyst systems for the oxidation of organic substrates is continuously growing in line with toughening economic and environmental constraints. This book addresses these issues; it consists of eleven chapters written by world-recognized experts in green and sustainable oxidation catalysis. The most urgent and challenging topics, in the judgment of the editor, such as green asymmetric epoxidations, sulfoxidatiuons, C–H oxidations; oxidation catalysis by polyoxometalates and oxidations in non-conventional solvents, etc. have been critically reviewed in this book. Both fundamental aspects, such as catalysts design, catalytic properties, nature of catalytically active sites and reaction mechanisms, and practical outlook of the oxidations have been addressed by the authors. The book appeals to a broad readership, particularly graduate students, employees of universities and research organizations, and industrial researchers, particularly those working in the areas of homogeneous oxidation catalysis, asymmetric synthesis, organocatalysis, sustainable catalytic processes and green chemistry, mechanisms of catalytic reactions, synthesis of bioactive compounds, biomimetic chemistry, etc. Konstantin Bryliakov is Leading Researcher at the Boreskov Institute of Catalysis. In 2016, he was elected Honorary Professor of the Russian Academy of Sciences.
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.
Download or read book Transition Metal Sulphides written by Th. Weber and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrotreating catalysis with transition metal sulphides is one of the most important areas of industrial heterogeneous catalysis. The present book deals with the chemical and catalytic aspects of transition metal sulphides, focusing on their use in hydrotreating catalysis. The book¿s 12 chapters present reviews of solid-state, coordination and organometallic chemistry, surface science and spectroscopic studies, quantum chemical calculations, catalytic studies with model and real catalysts, as well as refinery processes. A presentation of state-of-the-art background to pertinent work in the field. Can be used as an introduction to the chemical and catalytic properties of transition metal sulphides as well as an advanced level reference.
Download or read book Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis written by G.F. Froment and published by Elsevier. This book was released on 1997-09-03 with total page 611 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many processes of the chemical industry are based upon heterogeneous catalysis. Two important items of these processes are the development of the catalyst itself and the design and optimization of the reactor. Both aspects would benefit from rigorous and accurate kinetic modeling, based upon information on the working catalyst gained from classical steady state experimentation, but also from studies using surface science techniques, from quantum chemical calculations providing more insight into possible reaction pathways and from transient experimentation dealing with reactions and reactors. This information is seldom combined into a kinetic model and into a quantitative description of the process. Generally the catalytic aspects are dealt with by chemists and by physicists, while the chemical engineers are called upon for mechanical aspects of the reactor design and its control. The symposium "Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis" aims at illustrating a more global and concerted approach through a number of prestigious keynote lectures and severely screened oral and poster presentations.
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 Molecular Heterogeneous Catalysis written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2009-06-10 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Fundamental Concepts in Heterogeneous Catalysis written by Jens K. Nørskov and published by John Wiley & Sons. This book was released on 2014-10-27 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Handbook of Transition Metal Polymerization Catalysts written by Ray Hoff and published by John Wiley & Sons. This book was released on 2018-04-20 with total page 895 pages. Available in PDF, EPUB and Kindle. Book excerpt: Including recent advances and historically important catalysts, this book overviews methods for developing and applying polymerization catalysts – dealing with polymerization catalysts that afford commercially acceptable high yields of polymer with respect to catalyst mass or productivity. • Contains the valuable data needed to reproduce syntheses or use the catalyst for new applications • Offers a guide to the design and synthesis of catalysts, and their applications in synthesis of polymers • Includes the information essential for choosing the appropriate reactions to maximize yield of polymer synthesized • Presents new chapters on vanadium catalysts, Ziegler catalysts, laboratory homopolymerization, and copolymerization
Download or read book Asymmetric Organocatalysis Combined with Metal Catalysis written by Bruce A. Arndtsen and published by Springer Nature. This book was released on 2020-04-24 with total page 211 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience.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 are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.The chapter "Enamine/Transition Metal Combined Catalysis: Catalytic Transformations Involving Organometallic Electrophilic Intermediates" is available open access under a CC BY 4.0 License via link.springer.com.
Download or read book Deep Learning for the Life Sciences written by Bharath Ramsundar and published by O'Reilly Media. This book was released on 2019-04-10 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt: Deep learning has already achieved remarkable results in many fields. Now it’s making waves throughout the sciences broadly and the life sciences in particular. This practical book teaches developers and scientists how to use deep learning for genomics, chemistry, biophysics, microscopy, medical analysis, and other fields. Ideal for practicing developers and scientists ready to apply their skills to scientific applications such as biology, genetics, and drug discovery, this book introduces several deep network primitives. You’ll follow a case study on the problem of designing new therapeutics that ties together physics, chemistry, biology, and medicine—an example that represents one of science’s greatest challenges. Learn the basics of performing machine learning on molecular data Understand why deep learning is a powerful tool for genetics and genomics Apply deep learning to understand biophysical systems Get a brief introduction to machine learning with DeepChem Use deep learning to analyze microscopic images Analyze medical scans using deep learning techniques Learn about variational autoencoders and generative adversarial networks Interpret what your model is doing and how it’s working
Download or read book Model Systems in Catalysis written by Robert Rioux and published by Springer Science & Business Media. This book was released on 2009-11-11 with total page 531 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is an excellent compilation of cutting-edge research in heterogeneous catalysis and related disciplines – surface science, organometallic catalysis, and enzymatic catalysis. In 23 chapters by noted experts, the volume demonstrates varied approaches using model systems and their successes in understanding aspects of heterogeneous catalysis, both metal- and metal oxide-based catalysis in extended single crystal and nanostructured catalytic materials. To truly appreciate the astounding advances of modern heterogeneous catalysis, let us first consider the subject from a historical perspective. Heterogeneous catalysis had its beginnings in England and France with the work of scientists such as Humphrey Davy (1778–1829), Michael Faraday (1791–1867), and Paul Sabatier (1854–1941). Sabatier postulated that surface compounds, si- lar to those familiar in bulk to chemists, were the intermediate species leading to catalytic products. Sabatier proposed, for example, that NiH moieties on a Ni sur- 2 face were able to hydrogenate ethylene, whereas NiH was not. In the USA, Irving Langmuir concluded just the opposite, namely, that chemisorbed surface species are chemically bound to surfaces and are unlike known molecules. These chemisorbed species were the active participants in catalysis. The equilibrium between gas-phase molecules and adsorbed chemisorbed species (yielding an adsorption isotherm) produced a monolayer by simple site-filling kinetics.
Download or read book Catalytic Antibodies written by Sudhir Paul and published by Karger Medical and Scientific Publishers. This book was released on 2000-01-01 with total page 172 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume addresses fundamental questions concerning the immunological genesis of the catalytic activity in antibodies, its relationship with classical antigen binding activity, and the biochemical mechanisms involved in catalysis. The contents reflect three main challenges in the field, i.e. to delineate the biological functions of catalytic antibodies in autoimmune disease; to isolate therapy-grade antibody catalysts with sufficient specificity and turnover to permit rapid removal of microbial and tumor antigens; and to develop immunogens that recruit immature catalyst-producing B cells into the clonal selection pathway and induce adaptive improvements of the catalytic function. Well-edited and up-to-date, this book reviews the current knowledge in the field and explores ways by which natural and engineered catalytic activities can be harnessed for medical applications. It should therefore be of special interest to immunologists, biochemists, biotechnologists, rheumatologists and pathologists.
