Molecular Modeling For The Design Of Novel Performance Chemicals And Materials

Author : Beena Rai
Publisher : CRC Press
ISBN 13 : 1439840792
Total Pages : 398 pages
Book Rating : 4.95/5 ( download)

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Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and

Author : Beena Rai
Publisher : CRC Press
ISBN 13 : 1439840784
Total Pages : 400 pages
Book Rating : 4.88/5 ( download)

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Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.

Author : Alan Hinchliffe
Publisher : John Wiley & Sons
ISBN 13 : 0470030054
Total Pages : 428 pages
Book Rating : 4.59/5 ( download)

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Download or read book Molecular Modelling for Beginners written by Alan Hinchliffe and published by John Wiley & Sons. This book was released on 2005-12-17 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each chapter Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.

Author : K. I. Ramachandran
Publisher : Springer Science & Business Media
ISBN 13 : 3540773029
Total Pages : 405 pages
Book Rating : 4.23/5 ( download)

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Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-06-13 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Author : W. Andrzej Sokalski
Publisher : Springer Science & Business Media
ISBN 13 : 140205372X
Total Pages : 597 pages
Book Rating : 4.26/5 ( download)

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Download or read book Molecular Materials with Specific Interactions - Modeling and Design written by W. Andrzej Sokalski and published by Springer Science & Business Media. This book was released on 2007-05-06 with total page 597 pages. Available in PDF, EPUB and Kindle. Book excerpt: Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

Author : Phillip R. Westmoreland
Publisher : Springer Science & Business Media
ISBN 13 : 9401707650
Total Pages : 596 pages
Book Rating : 4.57/5 ( download)

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Download or read book Applying Molecular and Materials Modeling written by Phillip R. Westmoreland and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 1402069731
Total Pages : 287 pages
Book Rating : 4.34/5 ( download)

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Download or read book Modeling Marvels written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2008-12-05 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. This is the first book to feature compounds/classes of compounds of theoretical interest that have been studied theoretically but have defied synthesis. It is hoped that this collection of idiosyncratic molecules will appeal to chemists who find the study of chemical oddities interesting and, on occasion, even rewarding.

Author : Peter Bladon
Publisher : Royal Society of Chemistry
ISBN 13 : 1788018176
Total Pages : 323 pages
Book Rating : 4.73/5 ( download)

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Download or read book Molecular Modelling written by Peter Bladon and published by Royal Society of Chemistry. This book was released on 2019-05-02 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a practical, easy to use guide for readers with limited experience of molecular modelling. It will provide students at the undergraduate and early postgraduate chemistry level with a similar entry to modelling. The needs of independent readers are catered for by the inclusion of instructions for acquiring and setting up a suitable computer. Unlike many other textbooks in this field, the authors avoid extensive discussion around complex mathematical foundations behind the methods, choosing instead to provide the reader with the choice of methods themselves. To further these aims of the book, compact discs are included that provide a comprehensive suite of modelling software and datasets. The continuing interest of the pharmaceutical industry in molecular modelling in early stage drug design is recognized by the inclusion of chapters Medicinal Chemistry and Drug Discovery. There is a chapter on modelling of the solid state, a subject that is also of importance for pharma, where problems due to polymorphism in the crystalline forms of drugs are often encountered in the later design stages.

Author : Artur Wymyslowski
Publisher : Springer
ISBN 13 : 3319128620
Total Pages : 203 pages
Book Rating : 4.27/5 ( download)

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Download or read book Molecular Modeling and Multiscaling Issues for Electronic Material Applications written by Artur Wymyslowski and published by Springer. This book was released on 2014-11-20 with total page 203 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers readers a snapshot of the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand materials to solve relevant issues in this field. The reader is introduced to the evolving role of molecular modeling, especially seen from the perspective of the IEEE community and modeling in electronics. This book also covers the aspects of molecular modeling needed to understand the relationship between structures and mechanical performance of materials. The authors also discuss the transitional topic of multiscale modeling and recent developments on the atomistic scale and current attempts to reach the submicron scale, as well as the role that quantum mechanics can play in performance prediction.

Author : Didier Mathieu
Publisher : Elsevier
ISBN 13 : 0128231106
Total Pages : 488 pages
Book Rating : 4.04/5 ( download)

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Download or read book Molecular Modeling of the Sensitivities of Energetic Materials written by Didier Mathieu and published by Elsevier. This book was released on 2022-04-01 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick and accessible format Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses