Molecular Materials With Specific Interactions Modeling And Design
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Molecular Materials With Specific Interactions Modeling And Design
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Author : W. Andrzej Sokalski
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-06
Molecular Materials With Specific Interactions Modeling And Design written by W. Andrzej Sokalski 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 2007-05-06 with Science categories.
"Molecular Materials with Specific Interactions: Modeling and Design" has a very interdisciplinary character and is intended to provide 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. One of the first requirements to initiate the molecular modeling of molecular materials is an accurate and realistic description of the electronic structure, intermolecular interactions and chemical reactions at microscopic and macroscopic scale. Therefore the first four chapters contain an extensive introduction into the latest theories of intermolecular interactions, functional density techniques, microscopic and mezoscopic modeling techniques as well as first-principle molecular dynamics. In the following chapters, techniques bridging microscopic and mezoscopic modeling scales are presented. The authors then illustrate various successful applications of molecular design of new materials, drugs, biocatalysts, etc. before presenting challenging topics in molecular materials design.
Molecular Materials With Specific Interactions
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Author : W. Andrzej Sokalski
language : en
Publisher:
Release Date : 2007
Molecular Materials With Specific Interactions written by W. Andrzej Sokalski and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with categories.
Molecular Modeling Techniques In Material Sciences
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Author : Jörg-Rüdiger Hill
language : en
Publisher: CRC Press
Release Date : 2005-03-30
Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-03-30 with Science categories.
Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.
Molecular Modeling In Drug Design
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Author : Rebecca Wade
language : en
Publisher: MDPI
Release Date : 2019-03-26
Molecular Modeling In Drug Design written by Rebecca Wade and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-26 with Science categories.
Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.
Design And Applications Of Nanomaterials For Sensors
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Author : Jorge M. Seminario
language : en
Publisher: Springer
Release Date : 2014-07-08
Design And Applications Of Nanomaterials For Sensors written by Jorge M. Seminario and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-07-08 with Technology & Engineering categories.
Design and Applications of Nano materials for Sensors begins with an introductory contribution by the editors that: gives an overview of the present state of computational and theoretical methods for nanotechnology; outlines hot topics in this field and points to expected developments in the near future. This general introduction is followed by 15-30 review chapters by invited experts who have substantially contributed to the recent developments of nano materials for sensors. Guided by molecular and quantum theories, this contributed volume gives a broad picture of the current and past advances that were necessary to develop nano sensors using nano materials. To illustrate the important and relevant applications of nano materials, Design and Applications of Nano materials for Sensors focuses on recent advances that extend the scope of possible applications of the theory, improve the accuracy with respect to experimentation and reduce the cost of these calculations. This volume also features new applications of theoretical chemistry methods to problems of recent general interest in nanotechnology whereby large computational experiments are now necessary.
Multidisciplinary Research In Arts Science Commerce Volume 13
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Author : Chief Editor- Biplab Auddya, Editor- Prof. Prabhjot Kaur, Dr. Mandeep Kaur, Dr. Reghunath K, Dr. Yalla Poli Naidu, Dr. Jayanti Jatav, Prof. Abhilash T P
language : en
Publisher: The Hill Publication
Release Date : 2024-12-05
Multidisciplinary Research In Arts Science Commerce Volume 13 written by Chief Editor- Biplab Auddya, Editor- Prof. Prabhjot Kaur, Dr. Mandeep Kaur, Dr. Reghunath K, Dr. Yalla Poli Naidu, Dr. Jayanti Jatav, Prof. Abhilash T P and has been published by The Hill Publication this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-12-05 with Antiques & Collectibles categories.
Nanotechnology
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Author : M. H. Fulekar
language : en
Publisher: I. K. International Pvt Ltd
Release Date : 2010
Nanotechnology written by M. H. Fulekar and has been published by I. K. International Pvt Ltd this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with Technology & Engineering categories.
Highlights the latest developments and advances in the field of nanoscience and nanotechnology and their applications in the design and development of material science and devices, energy, drug delivery, cosmetics, biology, biotechnology, tissue engineering, bioinformatics, information technology, agriculture and food, environmental protection, health risk, ethics, and regulations.
Reviews In Chemistry
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Author : Omotayo Ademola Arotiba
language : en
Publisher: Frontiers Media SA
Release Date : 2024-01-03
Reviews In Chemistry written by Omotayo Ademola Arotiba and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-01-03 with Science categories.
Energy Materials Coordinating Committe Emacc Fiscal Year 1998 Annual Technical Report
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Author :
language : en
Publisher: DIANE Publishing
Release Date :
Energy Materials Coordinating Committe Emacc Fiscal Year 1998 Annual Technical Report written by and has been published by DIANE Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on with categories.
Multidisciplinary Research In Arts Science Commerce Volume 15
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Author : Chief Editor- Biplab Auddya, Editor- Dr. Bijikumary P, Dr. Pravin Vivek Kaslikar, Prof. Rohit Kulkarni, Mr. Enock I, Dr. J.Sathish Kumar, Dr. Balaji Shivraj Hokarne
language : en
Publisher: The Hill Publication
Release Date : 2024-12-19
Multidisciplinary Research In Arts Science Commerce Volume 15 written by Chief Editor- Biplab Auddya, Editor- Dr. Bijikumary P, Dr. Pravin Vivek Kaslikar, Prof. Rohit Kulkarni, Mr. Enock I, Dr. J.Sathish Kumar, Dr. Balaji Shivraj Hokarne and has been published by The Hill Publication this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-12-19 with Antiques & Collectibles categories.