Molecular Modeling Applications in Crystallization PDF Download
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Author: Jonathan M. Goodman Publisher: ISBN: Category : Science Languages : en Pages : 244
Book Description
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.
Author: Andrew R. Leach Publisher: Prentice Hall ISBN: Category : Science Languages : en Pages : 638
Book Description
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.
Author: Nancy Iwamoto Publisher: Springer Science & Business Media ISBN: 1461417287 Category : Science Languages : en Pages : 260
Book Description
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.
Author: Alan Hinchliffe Publisher: John Wiley & Sons ISBN: 1119964814 Category : Science Languages : en Pages : 369
Book Description
A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.
Author: Neil Widlak Publisher: The American Oil Chemists Society ISBN: 9781893997219 Category : Science Languages : en Pages : 270
Book Description
Annotation The crystallization and solidification properties of lipids influence their functional properties in biological systems, foods, personal care products, pharmaceuticals, and oleo chemicals. To help its members and others optimize products or systems containing lipids, the American Oil Chemists Society devoted its 2000 conference, held in Toronto, to the fundamental principles of lipid crystallization. The resulting 20 papers discuss phase behavior and polymorphism, lipid crystallization kinetics, microstructure and rheology, and crystallization in emulsions. They also consider applications to dairy systems, manufacturing chocolate confection, and the texture of fats. Annotation c. Book News, Inc., Portland, OR (booknews.com).
Author: Phillip R. Westmoreland Publisher: Springer Science & Business Media ISBN: 9401707650 Category : Science Languages : en Pages : 596
Book Description
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: K. I. Ramachandran Publisher: Springer Science & Business Media ISBN: 3540773045 Category : Science Languages : en Pages : 405
Book Description
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: Anton Amann Publisher: Springer Science & Business Media ISBN: 1489902120 Category : Science Languages : en Pages : 247
Book Description
Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry. This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design. The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches. The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.
Author: Marco Antonio Chaer Nascimento Publisher: World Scientific ISBN: 9814552119 Category : Languages : en Pages : 174
Book Description
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.
Author: Allan S. Myerson
Author: Allan S. Myerson
Author: Jonathan M. Goodman
Author: Andrew R. Leach
Author: Nancy Iwamoto
Author: Alan Hinchliffe
Author: Neil Widlak
Author: Phillip R. Westmoreland
Author: K. I. Ramachandran
Author: Anton Amann
Author: Marco Antonio Chaer Nascimento