Molecular Modeling Applications In Crystallization
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Molecular Modeling Applications In Crystallization
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Author : Allan S. Myerson
language : en
Publisher: Cambridge University Press
Release Date : 1999-06-28
Molecular Modeling Applications In Crystallization written by Allan S. Myerson and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-06-28 with Science categories.
The first book to introduce molecular modeling and its applications in crystallization - written by leading experts in the field.
Chemical Applications Of Molecular Modelling
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Author : Jonathan M. Goodman
language : en
Publisher:
Release Date : 1998
Chemical Applications Of Molecular Modelling written by Jonathan M. Goodman and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Science categories.
This book explores the molecular modeling, enabling the nonspecialist to appreciate the power as well as the limitations of the computational tools available and giving a background to the methods used and how they were developed. It also provides examples of how molecular modeling has been used to address chemical questions commonly asked by the experimental chemist, and includes practical examples and case studies. 143 illus.
Computational Chemistry And Molecular Modeling
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Author : K. I. Ramachandran
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-06-13
Computational Chemistry And Molecular Modeling written by K. I. Ramachandran 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 2008-06-13 with Science categories.
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.
Molecular Modelling
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Author : Andrew R. Leach
language : en
Publisher: Prentice Hall
Release Date : 1996
Molecular Modelling written by Andrew R. Leach and has been published by Prentice Hall this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Science categories.
This book provides a broad, practical introduction to the major techniques employed in molecular modelling and computational chemistry. It leads the reader through the relevant chemical and physical principles to an in-depth understanding of the methods.
Molecular Modeling And Multiscaling Issues For Electronic Material Applications
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Author : Nancy Iwamoto
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-18
Molecular Modeling And Multiscaling Issues For Electronic Material Applications written by Nancy Iwamoto 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 2012-01-18 with Science categories.
Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue. Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example of the use of quasi-continuum methods that are being used to address multiscaling issues. Part III is a more specific look at molecular dynamics in the determination of the thermal conductivity of carbon-nanotubes. Part IV covers the many aspects of molecular modeling needed to understand the relationship between the molecular structure and mechanical performance of materials. Finally, Part V discusses the transitional topic of multiscale modeling and recent developments to reach the submicronscale using mesoscale models, including examples of direct scaling and parameterization from the atomistic to the coarse-grained particle level.
Molecular Modelling The Chemistry Of The 21st Century
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Author : Marco Antonio Chaer Nascimento
language : en
Publisher: World Scientific
Release Date : 1994-03-28
Molecular Modelling The Chemistry Of The 21st Century written by Marco Antonio Chaer Nascimento and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994-03-28 with categories.
This volume attempts to show molecular modeling as a new multidisciplinary area of research that transcends the boundaries traditionally separating biology, chemistry and physics. To this purpose, leading scientists present applications of molecular modeling to a variety of important problems such as: drug design, protein modeling, catalyst modeling, properties of glass, mechanical properties of materials and materials design. The emphasis here is on the atomistic approach.
Applying Molecular And Materials Modeling
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Author : Phillip R. Westmoreland
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17
Applying Molecular And Materials Modeling written by Phillip R. Westmoreland 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 2013-04-17 with Science categories.
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.
Handbook Of Polymer Crystallization
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Author : Ewa Piorkowska
language : en
Publisher: John Wiley & Sons
Release Date : 2013-07-01
Handbook Of Polymer Crystallization written by Ewa Piorkowska 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 2013-07-01 with Technology & Engineering categories.
Polymeric crystals are more complex in nature than other materials' crystal structures due to significant structural disorder present. The only comprehensive reference on polymer crystallization, Handbook of Polymer Crystallization provides readers with a broad, in-depth guide on the subject, covering the numerous problems encountered during crystallization as well as solutions to resolve those problems to achieve the desired result. Edited by leading authorities in the field, topics explored include neat polymers, heterogeneous systems, polymer blends, polymer composites orientation induced crystallization, crystallization in nanocomposites, and crystallization in complex thermal processing conditions.
Theoretical Aspects And Computer Modeling Of The Molecular Solid State
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Author : Angelo Gavezzotti
language : en
Publisher: John Wiley & Sons
Release Date : 1997-03-06
Theoretical Aspects And Computer Modeling Of The Molecular Solid State written by Angelo Gavezzotti 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 1997-03-06 with Computers categories.
The theoretical aspects of crystal packing, the study of the nature and magnitude of the forces that hold molecules together in organic crystals, and of the most favourable arrangements of molecules in crystals are dealt with in this book. After an introductory chapter on the definition and relevance of symmetry in crystal packing, a chapter deals with the physical foundations of weak intermolecular forces and with their simulation by quantum chemical methods. Subsequently, the relationships between crystal structure and crystal thermodynamics are described using empirical intermolecular potentials to bridge the gap by computer modelling.
Molecular Modeling Of Inorganic Compounds
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Author : Peter Comba
language : en
Publisher: Wiley-VCH
Release Date : 1995-09-13
Molecular Modeling Of Inorganic Compounds written by Peter Comba and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-09-13 with Science categories.
An introduction to the field of molecular modelling of inorganic compounds, which should be of interest to medicinal, inorganic, co-ordination and theoretical chemists. The book provides reliable calculations of stereo-selective interactions of metal complexes with biomolecules