Molecular Modelling with Materials Studio®
Molecular Modelling with Materials Studio®

Author: Ruth H. Howard

Publisher: CRC Press

Published: 2016-07-26

Total Pages: 400

ISBN-13: 9781482249613

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Increasingly useful in materials research and development, molecular modelling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. This book will help students and researchers alike in their application of modelling techniques and tools in the Materials Studio software suite adopted widely by academia and industry for their molecular modelling applications. It the last five years, over 10,000 scientific and peer-reviewed publications referenced the Materials Studio program.

Molecular Modeling and Multiscaling Issues for Electronic Material Applications
Molecular Modeling and Multiscaling Issues for Electronic Material Applications

Author: Artur Wymyslowski

Publisher: Springer

Published: 2014-11-20

Total Pages: 203

ISBN-13: 3319128620

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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.

Molecular Modelling for Beginners
Molecular Modelling for Beginners

Author: Alan Hinchliffe

Publisher: John Wiley & Sons

Published: 2011-08-17

Total Pages: 369

ISBN-13: 1119964814

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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.

Applying Molecular and Materials Modeling
Applying Molecular and Materials Modeling

Author: Phillip R. Westmoreland

Publisher: Springer Science & Business Media

Published: 2013-04-17

Total Pages: 596

ISBN-13: 9401707650

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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.

Molecular Materials with Specific Interactions - Modeling and Design
Molecular Materials with Specific Interactions - Modeling and Design

Author: W. Andrzej Sokalski

Publisher: Springer Science & Business Media

Published: 2007-05-06

Total Pages: 597

ISBN-13: 140205372X

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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.

Molecular Modeling and Simulation
Molecular Modeling and Simulation

Author: Tamar Schlick

Publisher: Springer Science & Business Media

Published: 2013-04-18

Total Pages: 669

ISBN-13: 0387224645

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Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Molecular Modelling: The Chemistry Of The 21st Century
Molecular Modelling: The Chemistry Of The 21st Century

Author: Marco Antonio Chaer Nascimento

Publisher: World Scientific

Published: 1994-03-28

Total Pages: 174

ISBN-13: 9814552119

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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.

Computational Chemistry and Molecular Modeling
Computational Chemistry and Molecular Modeling

Author: K. I. Ramachandran

Publisher: Springer Science & Business Media

Published: 2008-06-13

Total Pages: 405

ISBN-13: 3540773029

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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.

Applying Molecular and Materials Modeling
Applying Molecular and Materials Modeling

Author: Phillip Westmoreland

Publisher: Springer

Published: 2014-03-14

Total Pages: 574

ISBN-13: 9789401707664

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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.