Ilaria Ciofini - Dissemin

Papers authored by Ilaria Ciofini

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2014 Ilaria Ciofini

, Carlo Adamo

On the starting blocks

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Marika Savarese

, Umberto Raucci

, Paolo A. Netti, Carlo Adamo, Ilaria Ciofini

, Nadia Rega

Modeling of charge transfer processes to understand photophysical signatures: The case of Rhodamine 110

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Marika Savarese

, Umberto Raucci, Carlo Adamo, Paolo A. Netti, Ilaria Ciofini

, Nadia Rega

Non-radiative decay paths in rhodamines: new theoretical insights

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Eric Brémond, Tangui Le Bahers, Gino Ricci, Ilaria Ciofini

, Carlo Adamo

In silico assessment of the HPLC–UV response coefficients

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Diane Bousquet, Ryoichi Fukuda, Denis Jacquemin, Ilaria Ciofini

, Carlo Adamo, Masahiro Ehara

Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI

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Tangui Le Bahers, Eric Brémond, Ilaria Ciofini

, Carlo Adamo

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

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A. Szemjonov, T. Pauporté, S. Ithurria, N. Lequeux, B. Dubertret, I. Ciofini

, F. Labat

Ligand-stabilized CdSe nanoplatelet hybrid structures with tailored geometric and electronic properties. New insights from theory

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Roberto Giacovazzi, Ilaria Ciofini

, Li Rao, Christian Amatore

, Carlo Adamo

Copper–amyloid-β complex may catalyze peroxynitrite production in brain: evidence from molecular modeling

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Marika Savarese

, Paolo A. Netti, Nadia Rega, Carlo Adamo, Ilaria Ciofini

Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory

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2013 Éric Brémond

, Ilaria Ciofini

, Frédéric Labat, Gino Ricci, Carlo Adamo

Simulations of UV–visible spectra for analytical applications: phenothiazines as a case study

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Marika Savarese

, Paolo A. Netti, Carlo Adamo, Nadia Rega, Ilaria Ciofini

Exploring the Metric of Excited State Proton Transfer Reactions

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Jérôme Fortage, Grégory Dupeyre, Fabien Tuyèras, Valérie Marvaud, Philippe Ochsenbein, Ilaria Ciofini

, Magdaléna Hromadová, Lubomír Pospísil, Antonino Arrigo, Emanuela Trovato, Fausto Puntoriero, Philippe P. Lainé, Sebastiano Campagna

Molecular Dyads of Ruthenium(II)– or Osmium(II)–Bis(terpyridine) Chromophores and Expanded Pyridinium Acceptors: Equilibration between MLCT and Charge-Separated Excited States

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Eric Brémond

, Mahboubeh Poor Kalhor, Diane Bousquet, Pierre Mignon, Ilaria Ciofini

, Carlo Adamo, Pietro Cortona, Henry Chermette

Assessing the performances of some recently proposed density functionals for the description of organometallic structures

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Romain Paulino Neto, Denis Jacquemin, Carlo Adamo, Ilaria Ciofini

Probing the performances of HISS functionals for the description of excited states of molecular systems

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Masahiro Ehara, Ryoichi Fukuda, Carlo Adamo, Ilaria Ciofini

Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

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Diane Bousquet, Eric Brémond, Juan C. Sancho García

, Ilaria Ciofini

, Carlo Adamo

Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets

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Gregorio García, Ilaria Ciofini

, Manuel Fernández-Gómez, Carlo Adamo

Confinement Effects on UV–Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case

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Diane Bousquet, Ryoichi Fukuda, Phornphimon Maitarad, Denis Jacquemin, Ilaria Ciofini

, Carlo Adamo, Masahiro Ehara

Excited-state geometries of heteroaromatic compounds: A comparative TD-DFT and SAC-CI study

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Tangui Le Bahers, Tangui Le Bahers, Thierry Pauporté, Philippe P. Lainé, Frédéric Labat, Carlo Adamo, Ilaria Ciofini

Modeling Dye-Sensitized Solar Cells: From Theory to Experiment

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Guillaume Lefèvre, Anis Tlili, Marc Taillefer, Carlo Adamo, Ilaria Ciofini

, Anny Jutand

Discriminating role of bases in diketonate copper(I)- catalyzed C-O couplings: phenol versus diarylether

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Papers authored by Ilaria Ciofini