Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others
- ISBN-10
- 3527612297
- ISBN-13
- 9783527612291
- Category
- Science
- Pages
- 300
- Language
- English
- Published
- 2008-01-08
- Publisher
- John Wiley & Sons
- Author
- Richard Dronskowski
Description
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.
Get the book
Similar books
-
Chemical Bonding: From Plane Waves via Atomic Orbitals
By Richard DronskowskiModern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination.
-
Computational Methods for Large Molecules and Localized States in Solids: Proceedings of a Symposium, Held May 15–17, 1972, at the...
By F. HermanDuring the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local ized states in solids.
-
Computational Pharmaceutical Solid State Chemistry
By Yuriy A. AbramovThis 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 ...
-
Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends
By Jerzy Leszczynski, Manoj ShuklaThis volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”?
-
Computational Materials Chemistry: Methods and Applications
By L.A. Curtiss, M.S. GordonFor 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.
-
Handbook of Solid State Chemistry, 6 Volume Set
By Andreas Stein, Richard Dronskowski, Shinichi Kikkawa... R. Deka, A. J. O'Malley, A. Chutia, and A. Thetford for input on quantum mechanical/molecular mechanical studies. ... Janetzko, F., Bredow, T., and Jug, K. (2002) Effects of long-range interactions in cyclic cluster calculations of ...
-
Orbital Interactions in Chemistry
By Jeremy K. Burdett, Thomas A. Albright, Myung-Hwan WhangboP. T. Brain, A. J. Downs, M. Fanfarillo, M. J. Goode, A. G. Massey, D. W. H. Rankin, and H. E. Robertson, J. Mol. ... Q. Yu, A. Purath, A. Donchev, and H. Schnockel, J. Organomet. ... Z. Dong and J. D. Corbett, J. Am. Chem.
-
Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals
By Robert A. EvarestovChem. Acc. 103, 294 (2000) S. Hirata, H. Tori, M. Tatsumi, Phys. Rev. B 57, 11994 (1998) D.Jacquemin, J.M. Andre, B. Champagne, J. Chem. Phys. 111, 5306, 5324 (1999) B. Civalleri, Ph.D'Arco, R. Orlando, V.R. Saunders, R. Dovesi, Chem.
-
Quantum Computational Chemistry: Modelling and Calculation for Functional Materials
By Taku OnishiThis book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials.
-
Turning Points in Solid-state, Materials and Surface State: A Book in Celebration of the Life and Work of Sir John...
By Royal Society of Chemistry, Kenneth D. M. Harris, Peter P. EdwardsWhat distinguishes the subject from pure solid state chemistry is the ultimate materials objective''. As noted in Section 2, the origin of materials chemistry results from the evolution of chemistry in materials science, catalysed by ...