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AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials

2023-01-25 Science
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Release : 2023-01-25
Genre : Science
Kind : eBook
Book Rating : 776/5 ( reviews)

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Book Synopsis AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials by : German Sastre

Download or read book AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials written by German Sastre. This book was released on 2023-01-25. Available in PDF, EPUB and Kindle. Book excerpt: AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials A cohesive and insightful compilation of resources explaining the latest discoveries and methods in the field of nanoporous materials In Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction a team of distinguished researchers delivers a robust compilation of the latest knowledge and most recent developments in computational chemistry, synthetic chemistry, and artificial intelligence as it applies to zeolites, porous molecular materials, covalent organic frameworks and metal-organic frameworks. The book presents a common language that unifies these fields of research and advances the discovery of new nanoporous materials. The editors have included resources that describe strategies to synthesize new nanoporous materials, construct databases of materials, structure directing agents, and synthesis conditions, and explain computational methods to generate new materials. They also offer material that discusses AI and machine learning algorithms, as well as other, similar approaches to the field. Readers will also find a comprehensive approach to artificial intelligence applied to and written in the language of materials chemistry, guiding the reader through the fundamental questions on how far computer algorithms and numerical representations can drive our search of new nanoporous materials for specific applications. Designed for academic researchers and industry professionals with an interest in synthetic nanoporous materials chemistry, Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction will also earn a place in the libraries of professionals working in large energy, chemical, and biochemical companies with responsibilities related to the design of new nanoporous materials.

AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials

2023-04-17 Science
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Release : 2023-04-17
Genre : Science
Kind : eBook
Book Rating : 75X/5 ( reviews)

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Book Synopsis AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials by : German Sastre

Download or read book AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials written by German Sastre. This book was released on 2023-04-17. Available in PDF, EPUB and Kindle. Book excerpt: A cohesive and insightful compilation of resources explaining the latest discoveries and methods in the field of nanoporous materials In Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction a team of distinguished researchers delivers a robust compilation of the latest knowledge and most recent developments in computational chemistry, synthetic chemistry, and artificial intelligence as it applies to zeolites, porous molecular materials, covalent organic frameworks and metal-organic frameworks. The book presents a common language that unifies these fields of research and advances the discovery of new nanoporous materials. The editors have included resources that describe strategies to synthesize new nanoporous materials, construct databases of materials, structure directing agents, and synthesis conditions, and explain computational methods to generate new materials. They also offer material that discusses AI and machine learning algorithms, as well as other, similar approaches to the field. Readers will also find a comprehensive approach to artificial intelligence applied to and written in the language of materials chemistry, guiding the reader through the fundamental questions on how far computer algorithms and numerical representations can drive our search of new nanoporous materials for specific applications. Designed for academic researchers and industry professionals with an interest in synthetic nanoporous materials chemistry, Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction will also earn a place in the libraries of professionals working in large energy, chemical, and biochemical companies with responsibilities related to the design of new nanoporous materials.

Artificial Intelligence driven Materials Design

2024-10-01 Science
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Release : 2024-10-01
Genre : Science
Kind : eBook
Book Rating : 619/5 ( reviews)

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Book Synopsis Artificial Intelligence driven Materials Design by : Piyush Tagade

Download or read book Artificial Intelligence driven Materials Design written by Piyush Tagade. This book was released on 2024-10-01. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the application of machine learning and deep learning to Materials Design. Traditional materials design relies on a trial and error based iterative approach towards attaining target material properties often interspersed with accidental discoveries. This approach is very time consuming as both processing/fabrication, characterization of new compositions/structures are quite laborious. The field of machine learning and deep learning can greatly benefit expediting this approach by narrowing down the search space and reducing the number of compounds/structures that are explored in the lab. This book covers the fundamentals of how one goes about applying Artificial Intelligence to materials design followed by specific examples. The book contains 4 sections. In the first section, fundamentals of AI, materials structure representation/digitization and theoretical framework are discussed. In the second section, materials optimization using evolutionary algorithms is discussed. In the third section, application of AI for forward prediction, i.e., given a material structure, how to predict properties, is considered. In the fourth section, we cover inverse prediction or inverse materials design, that is, predicting materials/structures with target properties. The inverse design of materials is an emerging field of materials design and the techniques we present are very novel. We provide examples from both organic and inorganic materials space with diverse fields of applications. The book includes sample codes for these example problems to help readers gain hands-on experience. ​

Density Functional Theory

2011-09-20 Science
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Release : 2011-09-20
Genre : Science
Kind : eBook
Book Rating : 049/5 ( reviews)

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Book Synopsis Density Functional Theory by : David S. Sholl

Download or read book Density Functional Theory written by David S. Sholl. This book was released on 2011-09-20. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.

Verified Synthesis of Zeolitic Materials

2001-06-26 Architecture
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Release : 2001-06-26
Genre : Architecture
Kind : eBook
Book Rating : 037/5 ( reviews)

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Book Synopsis Verified Synthesis of Zeolitic Materials by : H. Robson

Download or read book Verified Synthesis of Zeolitic Materials written by H. Robson. This book was released on 2001-06-26. Available in PDF, EPUB and Kindle. Book excerpt: Zeolite synthesis is an active field of research. As long as this continues, new phases will be discovered and new techniques for preparing existing phases will appear. This edition of Verified Synthesis of Zeolitic Materials contains all the recipes from the first edition plus 24 new recipes. Five new introductory articles have been included plus those from the first edition, some of which have been substantially revised. The XRD patterns have been recorded using different instrument settings from those in the first edition and are intended to conform to typical X-ray diffraction practice. In most cases, only the XRD pattern for the productas synthesised is printed here. The exceptions are those phases which show marked changes in the XRD pattern upon calcination.

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