Ilaria Ciofini

22 papers Journal 22

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation. J. Comput. Chem. Aurore E. F. Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L. Perrin, Pierre-Adrien Payard
2024	J	`jnl`	Preface of Carlo Adamo's virtual special issue. J. Comput. Chem. Éric Brémond, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti
2023	J	`jnl`	Concerted versus stepwise proton transfer reactions in the [2, 2′-bipyridyl]-3-3′-diol molecule: A static and dynamic ab-initio investigation. J. Comput. Chem. Lorenzo Briccolani-Bandini, Éric Brémond, Marco Pagliai, Gianni Cardini, Ilaria Ciofini, Carlo Adamo
2022	J	`jnl`	Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules. J. Comput. Chem. Feven Alemu Korsaye, Aurélien de la Lande, Ilaria Ciofini
2022	J	`jnl`	Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach. J. Comput. Chem. Davide Luise, Massimo Christian D'Alterio, Giovanni Talarico, Ilaria Ciofini, Frédéric Labat
2021	J	`jnl`	A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. J. Comput. Chem. Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jérôme Gomar, Umberto Raucci, Carlo Adamo, Ilaria Ciofini
2021	J	`jnl`	Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals. J. Comput. Chem. Éric Brémond, Alistar Ottochian, Ángel J. Pérez-Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho-García, Carlo Adamo
2021	J	`jnl`	Cover Image. J. Comput. Chem. Éric Brémond, Alistar Ottochian, Ángel J. Pérez-Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho-García, Carlo Adamo
2021	J	`jnl`	Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe. J. Comput. Chem. Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini
2020	J	`jnl`	An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions. J. Comput. Chem. Umberto Raucci, Maria Gabriella Chiariello, Federico Coppola, Fulvio Perrella, Marika Savarese, Ilaria Ciofini, Nadia Rega
2020	J	`jnl`	Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states. J. Comput. Chem. Alistar Ottochian, Carmela Morgillo, Ilaria Ciofini, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo
2020	J	`jnl`	Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations. J. Comput. Chem. Jun Su, Tao Zhu, Thierry Pauporté, Ilaria Ciofini, Frédéric Labat
2019	J	`jnl`	Excited state tracking during the relaxation of coordination compounds. J. Comput. Chem. Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella
2019	J	`jnl`	Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study. J. Comput. Chem. Takafumi Shiraogawa, Gaëlle Candel, Ryoichi Fukuda, Ilaria Ciofini, Carlo Adamo, Akimitsu Okamoto, Masahiro Ehara
2019	J	`jnl`	Using density based indexes to characterize excited states evolution. J. Comput. Chem. Federica Maschietto, Juan Sanz García, Marco Campetella, Ilaria Ciofini
2018	J	`jnl`	How are the charge transfer descriptors affected by the quality of the underpinning electronic density? J. Comput. Chem. Federica Maschietto, Marco Campetella, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini
2017	J	`jnl`	Charge transfer excitations in TDDFT: A ghost-hunter index. J. Comput. Chem. Marco Campetella, Federica Maschietto, Mike J. Frisch, Giovanni Scalmani, Ilaria Ciofini, Carlo Adamo
2017	J	`jnl`	Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study. J. Comput. Chem. Marika Savarese, Umberto Raucci, Ryoichi Fukuda, Carlo Adamo, Masahiro Ehara, Nadia Rega, Ilaria Ciofini
2017	J	`jnl`	Theoretical approaches for predicting the color of rigid dyes in solution. J. Comput. Chem. Stefania Di Tommaso, Diane Bousquet, Delphine Moulin, Frédéric Baltenneck, Priscilla Riva, Hervé David, Aziz Fadli, Jérôme Gomar, Ilaria Ciofini, Carlo Adamo
2016	J	`jnl`	Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. J. Comput. Chem. Davide Presti, Frédéric Labat, Alfonso Pedone, Michael J. Frisch, Hrant P. Hratchian, Ilaria Ciofini, Maria Cristina Menziani, Carlo Adamo
2013	J	`jnl`	Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations. J. Comput. Chem. Masahiro Ehara, Ryoichi Fukuda, Carlo Adamo, Ilaria Ciofini
2008	J	`jnl`	Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals. J. Comput. Chem. Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini, Carlo Adamo