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Benedetta Mennucci
Researcher at University of Pisa
Publications - 365
Citations - 53968
Benedetta Mennucci is an academic researcher from University of Pisa. The author has contributed to research in topics: Polarizable continuum model & Solvation. The author has an hindex of 75, co-authored 349 publications receiving 48307 citations. Previous affiliations of Benedetta Mennucci include University of Seville & Hungarian Academy of Sciences.
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Book ChapterDOI
Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model
Claudio Amovilli,Vincenzo Barone,Roberto Cammi,Eric Cancès,Maurizio Cossi,Benedetta Mennucci,Christian Silvio Pomelli,Jacopo Tomasi +7 more
TL;DR: In this article, a set of methods addressed to the study of solvation problems at the quantum mechanical level with the use of polarizable continuum model (PCM) are presented.
Journal ArticleDOI
TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes
TL;DR: It turned out that PBE0 and M06 are the most effective functionals in terms of average deviation, however, both the M06-2X global hybrid that contains more exact exchange and the CAM-B3LYP range-separated hybrid significantly improve the consistency of the prediction for a relatively negligible degradation of the average error.
Journal ArticleDOI
Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level
TL;DR: In this article, the effects of the continuum solvation on excited states are studied in the framework of a nonequilibrium regime between solute and solvent charge distributions, which exploits a separation of the polarization into slow and fast components.
Journal ArticleDOI
What is solvatochromism
TL;DR: A time dependent density functional theory approach coupled to complementary solvation approaches has allowed us to clearly disentangle the complex interplay between specific and nonspecific interactions of the solvent with the probes and show that strong H-bonding effects not only can lead to large solvatochromic shifts but also can affect the nature of the emitting species with resulting reduction of the quantum yield.