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Computational Chemistry of Solid State Materials

2008-01-08 Science
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Release : 2008-01-08
Genre : Science
Kind : eBook
Book Rating : 297/5 ( reviews)

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Book Synopsis Computational Chemistry of Solid State Materials by : Richard Dronskowski

Download or read book Computational Chemistry of Solid State Materials written by Richard Dronskowski. This book was released on 2008-01-08. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

Computational Pharmaceutical Solid State Chemistry

2016-04-18 Science
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Release : 2016-04-18
Genre : Science
Kind : eBook
Book Rating : 740/5 ( reviews)

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Book Synopsis Computational Pharmaceutical Solid State Chemistry by : Yuriy A. Abramov

Download or read book Computational Pharmaceutical Solid State Chemistry written by Yuriy A. Abramov. This book was released on 2016-04-18. Available in PDF, EPUB and Kindle. Book excerpt: This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection • Includes real industrial case examples related to application of modeling methods in problem solving • Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science

Computational Materials Science

2018-04-14 Technology & Engineering
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Release : 2018-04-14
Genre : Technology & Engineering
Kind : eBook
Book Rating : 420/5 ( reviews)

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Book Synopsis Computational Materials Science by : Kaoru Ohno

Download or read book Computational Materials Science written by Kaoru Ohno. This book was released on 2018-04-14. Available in PDF, EPUB and Kindle. Book excerpt: This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.

Computational Methods for Large Molecules and Localized States in Solids

2012-12-06 Science
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Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 135/5 ( reviews)

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Book Synopsis Computational Methods for Large Molecules and Localized States in Solids by : F. Herman

Download or read book Computational Methods for Large Molecules and Localized States in Solids written by F. Herman. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological importance, as well as to selected solid state problems involving localized electronic states. In creasingly, solid state physicists are adopting a molecular point of view in attempting to understand the nature of electronic states associated with (a) isolated structural and chemical defects in solids; (b) surfaces and interfaces; and (c) bulk disordered solids, most notably amorphous semiconductors. Moreover, many concepts and methods already widely used in solid state physics are being adapted to molecular problems. These adaptations include pseudopotentials, statistical exchange approxi mations, muffin-tin model potentials, and multiple scattering and cellular methods. In addition, many new approaches are being de vised to deal with progressively more complex molecular and local ized electronic state problems.

Quantum Chemistry of Solids

2007-08-16 Science
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Release : 2007-08-16
Genre : Science
Kind : eBook
Book Rating : 484/5 ( reviews)

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Book Synopsis Quantum Chemistry of Solids by : Robert A. Evarestov

Download or read book Quantum Chemistry of Solids written by Robert A. Evarestov. This book was released on 2007-08-16. Available in PDF, EPUB and Kindle. Book excerpt: This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.

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