β Scribed by C.R.A. Catlow; J.D. Gale; R.W. Grimes
No coin nor oath required. For personal study only.
We discuss the role of computational studies in solid state chemistry. The principle methodologies are first summarized. We then highlight some areas in which there has been rapid recent progress. These include the modeling of crystal structures, the behavior of defects and dopants in ceramic oxides, and the interaction of molecules with BrΓΈnsted acid sites in zeolites. We emphasize the increasingly predictive nature of simulation techniques in solid state chemistry.
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## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
Theoretical and Computational Chemistry has seen a remarkable development in the past decades. While it started as a discipline of a few experts in the 1960s, the field has grown enormously due to advances in computational resources and software packages. In addition to the dramatic increase in comp