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References
- 1 2 "B. Mennucci at unipi" . Retrieved 15 June 2021.
- 1 2 3 "Molecolab.dcci.unipi.it" . Retrieved 15 June 2021.
- 1 2 Mennucci, Benedetta (2012). "Polarizable continuum model" . WIREs Computational Molecular Science. 2 (3): 386–404. doi:10.1002/wcms.1086. S2CID 121504403.
- ↑ "Editorial Board JPCL" . Retrieved 16 June 2021.
- ↑ "Editorial Advisory Board ChemRev" . Retrieved 16 June 2021.
- ↑ "Editorial Board JCTC" . Retrieved 17 June 2021.
- ↑ "Advisory board cell reports phys sci" . Retrieved 17 June 2021.
- ↑ "Editorial Board TCA" . Retrieved 16 June 2021.
- ↑ Cancès, E., Mennucci, B. and Tomasi, J. (1997). "A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics". The Journal of Chemical Physics. 107 (8): 3032. Bibcode:1997JChPh.107.3032C. doi: 10.1063/1.474659 . Retrieved 16 June 2021.
{{cite journal}}: CS1 maint: multiple names: authors list (link) - 1 2 "Light-Induced Function: from Excitation to Signal through Time and Space" . Retrieved 15 June 2021.
- ↑ "ORCID B. Mennucci" . Retrieved 16 June 2021.
- ↑ Mennucci, Benedetta; Cammi, Roberto (28 February 2008). Continuum Solvation Models in Chemical Physics: From Theory to Applications. ISBN 9780470515228 . Retrieved 15 June 2021.
- ↑ "IAQMS Members" . Retrieved 15 June 2021.
- ↑ "Watoc Board" . Retrieved 15 June 2021.
- ↑ "The interplay between quantum coherence and environment in the photosynthetic electronic energy transfer and light-harvesting: a quantum chemical picture" . Retrieved 15 June 2021.
