The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites
D. functional theory (DFT) has progressively emerged in the last 40 years as a leading methodol. for the modeling and simulation of chem. systems. In this paper, some historical landmarks in the development of this method are outlined, emphasizing on its main characteristic being an electron d.-based theory. This is in contrast with wavefunction-based methodologies which were exclusively employed previously. Interestingly, DFT has been first applied to solids, with a rather late recognition by chemists and mol. scientists. After this historical survey, several applications of DFT to the structure and properties of zeolites are reviewed as a tribute to Dr Annick Goursot. [on SciFinder (R)]
Keywords: Chemistry; Density functional theory; History; Simulation and Modeling (historical landmarks and applications to zeolites in relation to role of d. functional theory in chem.); Zeolites Role: PRP (Properties) (historical landmarks and applications to zeolites in relation to role of d. functional theory in chem.) ; history density functional theory chem zeolite
History, Education, and Documentation
Department of Physical Chemistry,University of Geneva,Geneva,Switz.
written in English.
Record created on 2007-10-22, modified on 2016-08-08