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Computational Methods In Catalysis And Materials Science
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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 Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile by : Sadasivan Shankar
Download or read book Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile written by Sadasivan Shankar and published by Springer Nature. This book was released on 2021-01-25 with total page 1344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
Book Synopsis Simulating Enzyme Reactivity by : Inaki Tunon
Download or read book Simulating Enzyme Reactivity written by Inaki Tunon and published by Royal Society of Chemistry. This book was released on 2016-11-25 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring the theories, methodologies and applications in simulations of enzymatic reactions, this book is a great resource for postgraduate students and researchers.
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.
Book Synopsis Computational Methods for Large Systems by : Jeffrey R. Reimers
Download or read book Computational Methods for Large Systems written by Jeffrey R. Reimers and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
Book Synopsis Heterogeneous Catalysts by : Wey Yang Teoh
Download or read book Heterogeneous Catalysts written by Wey Yang Teoh and published by John Wiley & Sons. This book was released on 2021-02-23 with total page 768 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents state-of-the-art knowledge of heterogeneous catalysts including new applications in energy and environmental fields This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. It provides the vision of addressing the foreseeable knowledge gap unfilled by classical knowledge in the field. Heterogeneous Catalysts: Advanced Design, Characterization and Applications begins with an overview on the evolution in catalysts synthesis and introduces readers to facets engineering on catalysts; electrochemical synthesis of nanostructured catalytic thin films; and bandgap engineering of semiconductor photocatalysts. Next, it examines how we are gaining a more precise understanding of catalytic events and materials under working conditions. It covers bridging pressure gap in surface catalytic studies; tomography in catalysts design; and resolving catalyst performance at nanoscale via fluorescence microscopy. Quantum approaches to predicting molecular reactions on catalytic surfaces follows that, along with chapters on Density Functional Theory in heterogeneous catalysis; first principles simulation of electrified interfaces in electrochemistry; and high-throughput computational design of novel catalytic materials. The book also discusses embracing the energy and environmental challenges of the 21st century through heterogeneous catalysis and much more. Presents recent developments in heterogeneous catalysis with emphasis on new fundamentals and emerging techniques Offers a comprehensive look at the important aspects of heterogeneous catalysis Provides an applications-oriented, bottoms-up approach to a high-interest subject that plays a vital role in industry and is widely applied in areas related to energy and environment Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry.
Book Synopsis Computational Approaches to Energy Materials by : Richard Catlow
Download or read book Computational Approaches to Energy Materials written by Richard Catlow and published by John Wiley & Sons. This book was released on 2013-04-03 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research. Topics covered include: • Introduction to computational methods and approaches • Modelling materials for energy generation applications: solar energy and nuclear energy • Modelling materials for storage applications: batteries and hydrogen • Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting • Nanostructures for energy applications This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.
Book Synopsis Design of Heterogeneous Catalysts by : Umit S. Ozkan
Download or read book Design of Heterogeneous Catalysts written by Umit S. Ozkan and published by John Wiley & Sons. This book was released on 2009-02-11 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: This long-awaited reference source is the first book to focus on this important and hot topic. As such, it provides examples from a wide array of fields where catalyst design has been based on new insights and understanding, presenting such modern and important topics as self-assembly, nature-inspired catalysis, nano-scale architecture of surfaces and theoretical methods. With its inclusion of all the useful and powerful tools for the rational design of catalysts, this is a true "must have" book for every researcher in the field.
Book Synopsis Surface Organometallic Chemistry: Molecular Approaches to Surface Catalysis by : Jean-Marie Basset
Download or read book Surface Organometallic Chemistry: Molecular Approaches to Surface Catalysis written by Jean-Marie Basset and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: Surface organometallic chemistry is a new field bringing together researchers from organometallic, inorganic, and surface chemistry and catalysis. Topics ranging from reaction mechanisms to catalyst preparation are considered from a molecular basis, according to which the "active site" on a catalyst surface has a supra-molecular character. This. the first book on the subject, is the outcome of a NATO Workshop held in Le Rouret. France, in May. 1986. It is our hope that the following chapters and the concluding summary of recommendations for research may help to provide a definition of surface organometallic chemistry. Besides catalysis. the central theme of the Workshop, four main topics are considered: 1) Reactions of organometallics with surfaces of metal oxides, metals. and zeolites; 2) Molecular models of surfaces, metal oxides, and metals; 3) Molecular approaches to the mechanisms of surface reactions; 4) Synthesis and modification of zeolites and related microporous solids. Most surface organometallic chemistry has been carried out on amorphous high-surf ace-area metal oxides such as silica. alumina. magnesia, and titania. The first chapter. contributed by KNOZINGER. gives a short summary of the structure and reactivity of metal oxide surfaces. Most of our understanding of these surfaces is based on acid base and redox chemistry; this chemistry has developed from X-ray and spectroscopic data, and much has been inferred from the structures and reactivities of adsorbed organic probe molecules. There are major opportunities for extending this understanding by use of well-defined (single crystal) oxide surfaces and organometallic probe molecules.
Book Synopsis Machine Learning-Based Modelling in Atomic Layer Deposition Processes by : Oluwatobi Adeleke
Download or read book Machine Learning-Based Modelling in Atomic Layer Deposition Processes written by Oluwatobi Adeleke and published by CRC Press. This book was released on 2023-12-15 with total page 353 pages. Available in PDF, EPUB and Kindle. Book excerpt: While thin film technology has benefited greatly from artificial intelligence (AI) and machine learning (ML) techniques, there is still much to be learned from a full-scale exploration of these technologies in atomic layer deposition (ALD). This book provides in-depth information regarding the application of ML-based modeling techniques in thin film technology as a standalone approach and integrated with the classical simulation and modeling methods. It is the first of its kind to present detailed information regarding approaches in ML-based modeling, optimization, and prediction of the behaviors and characteristics of ALD for improved process quality control and discovery of new materials. As such, this book fills significant knowledge gaps in the existing resources as it provides extensive information on ML and its applications in film thin technology. Offers an in-depth overview of the fundamentals of thin film technology, state-of-the-art computational simulation approaches in ALD, ML techniques, algorithms, applications, and challenges. Establishes the need for and significance of ML applications in ALD while introducing integration approaches for ML techniques with computation simulation approaches. Explores the application of key techniques in ML, such as predictive analysis, classification techniques, feature engineering, image processing capability, and microstructural analysis of deep learning algorithms and generative model benefits in ALD. Helps readers gain a holistic understanding of the exciting applications of ML-based solutions to ALD problems and apply them to real-world issues. Aimed at materials scientists and engineers, this book fills significant knowledge gaps in existing resources as it provides extensive information on ML and its applications in film thin technology. It also opens space for future intensive research and intriguing opportunities for ML-enhanced ALD processes, which scale from academic to industrial applications. . .
Book Synopsis Multiscale Molecular Methods in Applied Chemistry by : Barbara Kirchner
Download or read book Multiscale Molecular Methods in Applied Chemistry written by Barbara Kirchner and published by Springer Science & Business Media. This book was released on 2012-01-25 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Book Synopsis Applied Homogeneous Catalysis by : Arno Behr
Download or read book Applied Homogeneous Catalysis written by Arno Behr and published by John Wiley & Sons. This book was released on 2012-04-16 with total page 717 pages. Available in PDF, EPUB and Kindle. Book excerpt: Auf fortgeschrittenem Niveau und mit didaktischem Anspruch bietet Ihnen dieser Band zahlreiche Fragen mit Antworten und eine breite Palette von Fallstudien aus der Industrie, ergänzt durch weiterführende Literaturhinweise und Referenzen der Originalliteratur. Insbesondere geht es um die modernsten katalytischen Prozesse mit ihren Anwendungen in der Pharmazie und der Feinchemikalien-Industrie, wobei auch kommerzielle Aspekte besprochen werden. Der Autor, ein erfahrener Dozent mit Industriepraxis, legt Chemikern und Chemieingenieuren damit ein praxistaugliches Hilfsmittel vor.
Book Synopsis Materials Informatics and Catalysts Informatics by : Keisuke Takahashi
Download or read book Materials Informatics and Catalysts Informatics written by Keisuke Takahashi and published by Springer Nature. This book was released on with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Synthesis of Solid Catalysts by : Krijn P. de Jong
Download or read book Synthesis of Solid Catalysts written by Krijn P. de Jong and published by John Wiley & Sons. This book was released on 2009-06-22 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical book combines recent progress with a discussion of the general aspects of catalyst preparation. The first part deals with the basic principles of solid catalyst preparation, explaining the main aspects of sol-gel chemistry and interfacial chemistry, followed by such techniques as co-precipitation and immobilization. New tools for catalyst preparation research, including microspectroscopy and high-throughput experimentation, are also taken into account. The second part heightens the practical relevance by providing six case studies on such topics as the preparation of zeolites, hydrotreating catalysts, methanol catalysts and gold catalysts
Book Synopsis Mechanisms In Heterogeneous Catalysis by : Rutger A Van Santen
Download or read book Mechanisms In Heterogeneous Catalysis written by Rutger A Van Santen and published by World Scientific. This book was released on 2023-06-28 with total page 719 pages. Available in PDF, EPUB and Kindle. Book excerpt: Heterogeneous catalysis has developed over the past two centuries as a technology driven by the needs of society, and is part of Nobel Prize-winning science. This book describes the spectacular increase in molecular understanding of heterogenous catalytic reactions in important industrial processes. Reaction mechanism and kinetics are discussed with a unique focus on their relation with the inorganic chemistry of the catalyst material. An introductory chapter presents the development of catalysis science and catalyst discovery from a historical perspective. Five chapters that form the thrust of the book are organized by type of reaction, reactivity principles, and mechanistic theories, which provide the scientific basis to structure-function relationships of catalyst performance. Present-day challenges to catalysis are sketched in a final chapter. Written by one of the world's leading experts on the topic, this definitive text is an essential reference for students, researchers and engineers working in this multibillion-dollar field.
Book Synopsis Mastering Chemistry: A Comprehensive Guide to Excellence by : Dominic Front
Download or read book Mastering Chemistry: A Comprehensive Guide to Excellence written by Dominic Front and published by Richards Education. This book was released on with total page 217 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unlock the secrets of the universe through the lens of chemistry with 'Mastering Chemistry: A Comprehensive Guide to Excellence.' Delve into the intricate world of atoms, molecules, and reactions as you embark on a journey through ten meticulously crafted chapters designed to equip you with the knowledge and skills needed to master this fascinating science. From the fundamental principles of atomic structure and chemical bonding to advanced topics such as quantum chemistry and nanotechnology, this book covers it all. Explore the wonders of the laboratory with detailed explanations of essential techniques and safety protocols, ensuring your experiments are conducted with precision and care. Whether you're a student navigating the complexities of organic chemistry or a seasoned professional seeking to expand your understanding of environmental chemistry, 'Mastering Chemistry' provides comprehensive coverage of key concepts, real-world applications, and cutting-edge research. With clear explanations, insightful examples, and practical tips, this book is your indispensable companion on the path to becoming truly amazing at chemistry. Discover the power of chemistry to transform the world around you and unlock your full potential with 'Mastering Chemistry.' Embrace the beauty of this dynamic science and embark on a journey of discovery that will ignite your curiosity, expand your horizons, and propel you towards excellence.
Book Synopsis Computational Materials Science by : Wofram Hergert
Download or read book Computational Materials Science written by Wofram Hergert and published by Springer Science & Business Media. This book was released on 2004-04-29 with total page 346 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Physics is now a discipline in its own right, comparable with theoretical and experimental physics. Computational Materials Science concentrates on the calculation of materials properties starting from microscopic theories. It has become a powerful tool in industrial research for designing new materials, modifying materials properties and optimizing chemical processes. This book focusses on the application of computational methods in new fields of research, such as nanotechnology, spintronics and photonics, which will provide the foundation for important technological advances in the future. Methods such as electronic structure calculations, molecular dynamics simulations and beyond are presented, the discussion extending from the basics to the latest applications.
