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The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites

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Published in Journal of Molecular Structure (Theochem). 2006, vol. 762, no. 1-3, p. 1-7
Abstract 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.
Keywords Density functional theoryHistorical landmarksZeolitesMagnetic propertiesA. Goursot contributions
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Research group Groupe Weber
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CORMINBOEUF, Anne-Clémence, TRAN, Fabien, WEBER, Jacques. The role of density functional theory in chemistry: Some historical landmarks and applications to zeolites. In: Journal of Molecular Structure (Theochem), 2006, vol. 762, n° 1-3, p. 1-7. https://archive-ouverte.unige.ch/unige:3647

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Deposited on : 2009-10-02

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