期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 762, 期 1-3, 页码 1-7出版社
ELSEVIER
DOI: 10.1016/j.theochem.2005.07.036
关键词
density functional theory; historical landmarks; zeolites; magnetic properties; A. Goursot contributions
Density functional theory (DFT) has progressively emerged in the last 40 years as a leading methodology for the modelling and simulation of chemical systems. In this paper, some historical landmarks in the development of this method are outlined, emphasizing on its main characteristic being an electron density-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 molecular 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. (c) 2005 Elsevier B.V. All rights reserved.
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