Chemical Modelling Volume 11 PDF Download
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Author: Michael Springborg
Publisher: Royal Society of Chemistry
ISBN: 1849739544
Category : Science
Languages : en
Pages : 210
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Book Description
In a field as diverse as Chemical Modelling it can be difficult to keep up with the literature, or discover the latest applications of computational and theoretical chemistry. Specialist Periodical Reports present comprehensive and critical reviews of the recent literature, providing the reader with informed opinion and latest detailed information in their field. The latest volume of Chemical Modelling presents a diverse range of authors invited by the volume editors. Topics include Quantum Chemistry of Large Systems, Theoretical Studies of Special Relativity in Atoms and Molecules, MOFs: From Theory Towards Applications, and Multi-Scale Modelling. Other chapters look at Catalysis, Descriptive DFT, Phase Transitions. An essential resource for experienced researchers and those just entering the field of chemical modelling, this latest Specialist Periodical Report is an essential resource for any research group active in the field or chemical sciences library.
Author: Michael Springborg
Publisher: Royal Society of Chemistry
ISBN: 1849739544
Category : Science
Languages : en
Pages : 210
Get Book Here
Book Description
In a field as diverse as Chemical Modelling it can be difficult to keep up with the literature, or discover the latest applications of computational and theoretical chemistry. Specialist Periodical Reports present comprehensive and critical reviews of the recent literature, providing the reader with informed opinion and latest detailed information in their field. The latest volume of Chemical Modelling presents a diverse range of authors invited by the volume editors. Topics include Quantum Chemistry of Large Systems, Theoretical Studies of Special Relativity in Atoms and Molecules, MOFs: From Theory Towards Applications, and Multi-Scale Modelling. Other chapters look at Catalysis, Descriptive DFT, Phase Transitions. An essential resource for experienced researchers and those just entering the field of chemical modelling, this latest Specialist Periodical Report is an essential resource for any research group active in the field or chemical sciences library.
Author: Dr Hilke Bahmann
Publisher: Royal Society of Chemistry
ISBN: 1839167416
Category : Science
Languages : en
Pages : 217
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Book Description
Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, considerations towards rigorous foundations for the natural-orbital representation of molecular electronic transitions, quantum and classical embedding schemes for optical properties, machine learning for excited states, ultrafast and wave function-based electron dynamics, and attosecond chemistry.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126159
Category : Science
Languages : en
Pages : 458
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Book Description
Volume 11 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The Theme of this Eleventh Volume is Computer-Aided Ligand Design and Modeling of Biomolecules. A Stellar Group of Scientists from Around the World Join in this Volume to Provide Tutorials for Beginners and Experts. Chapters 1 and 2 Take A Detailed Look at De Novo Design Methodologies for Discovering New Ligands which May Become Pharmaceuticals. Chapters 3 and 4 Cover the Methods and Applications of Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) Currently Used in Drug Discovery. Ways to Compute the Correct Lipophilic/Hydrophilic Behavior of Molecules are Taught in Chapter 5. Chapter 6 is an Exposition of Realistically Simulating DNA in the Complex Milieu of Ions that Surround it. An Appendix to this Volume Gives A Compendium of Software and Internet Tools for Computational Chemistry. -From Reviews of the Series . This Well-Respected Series Continues the Fine Selection of Topics and Presentation Qualities Set Forth by the Previous Members. For Example, Each Chapter Contains Thorough Treatment of the Theory Behind the Topic Being Covered. Moreover, the Background Material is Followed by Ample Timely Examples Culled From Recent Literature. Journal of Medicinal Chemistry
Author: Stephen J. Lippard
Publisher: John Wiley & Sons
ISBN: 0470166622
Category : Science
Languages : en
Pages : 416
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Book Description
This comprehensive series of volumes on inorganic chemistry provides inorganic chemists with a forum for critical, authoritative evaluations of advances in every area of the discipline. Every volume reports recent progress with a significant, up-to-date selection of papers by internationally recognized researchers, complemented by detailed discussions and complete documentation. Each volume features a complete subject index and the series includes a cumulative index as well.
Author: Michael Springborg
Publisher: Royal Society of Chemistry
ISBN: 1782625410
Category : Reference
Languages : en
Pages : 292
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Book Description
Chemical modelling covers a wide range of disciplines and with the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in this field. This book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, its coverage includes materials for energy storage, nanoflakes, chemical modelling of fluidics near surfaces and organic solar cells.
Author: Olivier Dulieu
Publisher: Royal Society of Chemistry
ISBN: 1788013557
Category : Science
Languages : en
Pages : 692
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Book Description
Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of techniques to prepare cold and ultracold molecules and ions, to store them in optical lattices or in charged quasicristalline structures, and to use them in crossed or merged beam experiments have opened many new possibilities to study the most fundamental aspects of molecular interactions. At the same time, theoretical work has made progress in tackling these problems and accurately describing quantum effects in complex systems, and in proposing viable options to control chemical reactions at ultralow energies. Through tutorials on both the theoretical and experimental aspects of research in cold and ultracold molecular collisions, this book provides advanced undergraduate students, graduate students and researchers with the foundations needed to understand this exciting field.
Author: Ilya Prigogine
Publisher: John Wiley & Sons
ISBN: 0470143967
Category : Science
Languages : en
Pages : 420
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Book Description
The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Author: Georgios M. Kontogeorgis
Publisher: Elsevier
ISBN: 0080472281
Category : Science
Languages : en
Pages : 437
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Book Description
Properties of chemical compounds and their mixtures are needed in almost every aspect of process and product design. When the use of experimental data is not possible, one of the most widely used options in the use of property estimation models. Computer Aided Property Estimation for Process and Product Design provides a presentation of the most suitable property estimation models available today as well as guidelines on how to select an appropriate model. Problems that users are faced with, such as: which models to use and what their accuracy is, are addressed using a systematical approach to property estimation. The volume includes contributions from leading experts from academia and industry. A wide spectrum of properties and phase equilibria types is covered, making it indispensable for research, development and educational purposes.* This book presents the latest developments in computational modelling for thermodynamic property estimation.* It combines theory with practice and includes illustrative examples of software applications. * The questions users of property models are faced with are addressed comprehensively.
Author: Bertrand Braunschweig
Publisher: Elsevier
ISBN: 0080541364
Category : Computers
Languages : en
Pages : 713
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Book Description
The idea of editing a book on modern software architectures and tools for CAPE (Computer Aided Process Engineering) came about when the editors of this volume realized that existing titles relating to CAPE did not include references to the design and development of CAPE software. Scientific software is needed to solve CAPE related problems by industry/academia for research and development, for education and training and much more. There are increasing demands for CAPE software to be versatile, flexible, efficient, and reliable. This means that the role of software architecture is also gaining increasing importance. Software architecture needs to reconcile the objectives of the software; the framework defined by the CAPE methods; the computational algorithms; and the user needs and tools (other software) that help to develop the CAPE software. The object of this book is to bring to the reader, the software side of the story with respect to computer aided process engineering.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126108
Category : Science
Languages : en
Pages : 502
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Book Description
Volume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise.
