Computational Catalysis

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Computational Catalysis
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Author : Aravind Asthagiri
language : en
Publisher: Royal Society of Chemistry
Release Date : 2024-12-20
Computational Catalysis written by Aravind Asthagiri and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-12-20 with Science categories.
First-principles-based modelling of catalysts is a growing field and the past decade has seen the range of applications for it increase. Improvements in computing power and developments in the areas of machine learning have made many exciting advances possible. The new edition of Computational Catalysis provides an update on the contents of the previous edition whilst introducing new chapters on kinetic Monte Carlo, modelling solvent effects, machine learning for catalyst modelling and design, and modelling complex heterogeneous structures. Written to be accessible to anyone with a familiarity with quantum mechanical methods, this book is a valuable resource for both early career researchers and graduate students.
Computational Modeling Of Homogeneous Catalysis
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Author : Feliu Maseras
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Computational Modeling Of Homogeneous Catalysis written by Feliu Maseras and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
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 Methods In Catalysis And Materials Science
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Author : Rutger A. van Santen
language : en
Publisher: John Wiley & Sons
Release Date : 2015-11-19
Computational Methods In Catalysis And Materials Science written by Rutger A. van Santen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-19 with Technology & Engineering categories.
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.
Reviews In Computational Chemistry Volume 31
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Author : Abby L. Parrill
language : en
Publisher: John Wiley & Sons
Release Date : 2018-11-06
Reviews In Computational Chemistry Volume 31 written by Abby L. Parrill and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-06 with Science categories.
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
Transition Metals In Coordination Environments
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Author : Ewa Broclawik
language : en
Publisher: Springer
Release Date : 2019-03-16
Transition Metals In Coordination Environments written by Ewa Broclawik and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-16 with Science categories.
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.
Catalysis
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Author : Jun Bao
language : en
Publisher: Royal Society of Chemistry
Release Date : 2013
Catalysis written by Jun Bao and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Reference categories.
"Catalysis" is sure to be of interest to readers working in academia and industry that need an up-to-date critical analysis and summary of catalysis research and applications.
Exploring Chemical Concepts Through Theory And Computation
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Author : Shubin Liu
language : en
Publisher: John Wiley & Sons
Release Date : 2024-10-21
Exploring Chemical Concepts Through Theory And Computation written by Shubin Liu and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-10-21 with Science categories.
Deep, theoretical resource on the essence of chemistry, explaining the sixteen most important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, and as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.
Modern Heterogeneous Catalysis
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Author : Rutger A. van Santen
language : en
Publisher: John Wiley & Sons
Release Date : 2017-02-15
Modern Heterogeneous Catalysis written by Rutger A. van Santen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-02-15 with Technology & Engineering categories.
Written by one of the world's leading experts on the topic, this advanced textbook is the perfect introduction for newcomers to this exciting field. Concise and clear, the text focuses on such key aspects as kinetics, reaction mechanism and surface reactivity, concentrating on the essentials. The author also covers various catalytic systems, catalysis by design, and activation-deactivation. A website with supplementary material offers additional figures, original material and references.
Morphological Compositional And Shape Control Of Materials For Catalysis
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Author : Paolo Fornasiero
language : en
Publisher: Elsevier
Release Date : 2017-05-23
Morphological Compositional And Shape Control Of Materials For Catalysis written by Paolo Fornasiero and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-05-23 with Technology & Engineering categories.
Morphological, Compositional, and Shape Control of Materials for Catalysis, Volume 177, the latest in the Studies in Surface Science and Catalysis series, documents the fast-growing developments in the synthesis, characterization, and utilization of nanostructures for catalysis. The book provides essential background on using well-defined materials for catalysis and presents exciting new paradigms in the preparation and application of catalytic materials, with an emphasis on how structure determines catalytic properties. In addition, the book uniquely features discussions on the future of the field, with ample space for future directions detailed in each chapter. - Presents the latest paradigms in the preparation and application of catalytic materials - Provides essential background on using well-defined materials for catalysis - Features discussion of future directions at the end of each chapter
Heterogeneous Catalysis At Nanoscale For Energy Applications
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Author : Franklin Tao
language : en
Publisher: John Wiley & Sons
Release Date : 2015-02-09
Heterogeneous Catalysis At Nanoscale For Energy Applications written by Franklin Tao and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-09 with Science categories.
This book presents both the fundamentals concepts and latest achievements of a field that is growing in importance since it represents a possible solution for global energy problems. It focuses on an atomic-level understanding of heterogeneous catalysis involved in important energy conversion processes. It presents a concise picture for the entire area of heterogeneous catalysis with vision at the atomic- and nano- scales, from synthesis, ex-situ and in-situ characterization, catalytic activity and selectivity, to mechanistic understanding based on experimental exploration and theoretical simulation. The book: Addresses heterogeneous catalysis, one of the crucial technologies employed within the chemical and energy industries Presents the recent advances in the synthesis and characterization of nanocatalysts as well as a mechanistic understanding of catalysis at atomic level for important processes of energy conversion Provides a foundation for the potential design of revolutionarily new technical catalysts and thus the further development of efficient technologies for the global energy economy Includes both theoretical studies and experimental exploration Is useful as both a textbook for graduate and undergraduate students and a reference book for scientists and engineers in chemistry, materials science, and chemical engineering