Computational Chemistry of Solid State Materials - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computational Chemistry of Solid State Materials write by Richard Dronskowski. This book was released on 2008-01-08. Computational Chemistry of Solid State Materials available in PDF, EPUB and Kindle. 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
Computational Pharmaceutical Solid State Chemistry - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computational Pharmaceutical Solid State Chemistry write by Yuriy A. Abramov. This book was released on 2016-04-18. Computational Pharmaceutical Solid State Chemistry available in PDF, EPUB and Kindle. 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 Methods for Large Molecules and Localized States in Solids
Computational Methods for Large Molecules and Localized States in Solids - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computational Methods for Large Molecules and Localized States in Solids write by F. Herman. This book was released on 2012-12-06. Computational Methods for Large Molecules and Localized States in Solids available in PDF, EPUB and Kindle. 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.
Computational Materials Science
Computational Materials Science - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computational Materials Science write by Kaoru Ohno. This book was released on 2018-04-14. Computational Materials Science available in PDF, EPUB and Kindle. 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 Materials Chemistry
Computational Materials Chemistry - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computational Materials Chemistry write by L.A. Curtiss. This book was released on 2006-01-16. Computational Materials Chemistry available in PDF, EPUB and Kindle. As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other “layering” methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.
