Performance of 12 DFT Functionals in the Study of Crystal Systems: Al2SiO5 Orthosilicates and Al Hydroxides as a Case Study

Demichelis, Raffaella; Civalleri, B.; D'Arco, P.; Dovesi, R.

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Authors

Demichelis, Raffaella

Civalleri, B.

D'Arco, P.

Dovesi, R.

Date

2010

Type

Journal Article

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Citation

Demichelis, R. and Civalleri, B. and D'Arco, P. and Dovesi, R. 2010. Performance of 12 DFT Functionals in the Study of Crystal Systems: Al2SiO5 Orthosilicates and Al Hydroxides as a Case Study. International Journal of Quantum Chemistry. 110: pp. 2260-2273.

Source Title

International Journal of Quantum Chemistry