Ilaria Ciofini

Publication Activity (10 Years)

Years Active: 2008-2024
Publications (10 Years): 20

Top Topics

Nonlinear Manifold Learning

Top Venues

J. Comput. Chem.

Publications

Aurore E. F. Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L. Perrin, Pierre-Adrien Payard
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation. J. Comput. Chem. 45 (27, October) (2024)
Éric Brémond, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti
Preface of Carlo Adamo's virtual special issue. J. Comput. Chem. 45 (25, September) (2024)
Lorenzo Briccolani-Bandini, Éric Brémond, Marco Pagliai, Gianni Cardini, Ilaria Ciofini, Carlo Adamo
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. 44 (30) (2023)
Davide Luise, Massimo Christian D'Alterio, Giovanni Talarico, Ilaria Ciofini, Frédéric Labat
Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approach. J. Comput. Chem. 43 (30) (2022)
Feven Alemu Korsaye, Aurélien de la Lande, Ilaria Ciofini
Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules. J. Comput. Chem. 43 (22) (2022)
Davide Luise, Liam Wilbraham, Frédéric Labat, Ilaria Ciofini
Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe. J. Comput. Chem. 42 (17) (2021)
Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jérôme Gomar, Umberto Raucci, Carlo Adamo, Ilaria Ciofini
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. J. Comput. Chem. 42 (15) (2021)
Éric Brémond, Alistar Ottochian, Ángel J. Pérez-Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho-García, Carlo Adamo
Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals. J. Comput. Chem. 42 (14) (2021)
Éric Brémond, Alistar Ottochian, Ángel J. Pérez-Jiménez, Ilaria Ciofini, Giovanni Scalmani, Michael J. Frisch, Juan Carlos Sancho-García, Carlo Adamo
Cover Image. J. Comput. Chem. 42 (14) (2021)
Jun Su, Tao Zhu, Thierry Pauporté, Ilaria Ciofini, Frédéric Labat
Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations. J. Comput. Chem. 41 (19) (2020)
Alistar Ottochian, Carmela Morgillo, Ilaria Ciofini, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states. J. Comput. Chem. 41 (13) (2020)
Umberto Raucci, Maria Gabriella Chiariello, Federico Coppola, Fulvio Perrella, Marika Savarese, Ilaria Ciofini, Nadia Rega
An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions. J. Comput. Chem. 41 (20) (2020)
Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella
Excited state tracking during the relaxation of coordination compounds. J. Comput. Chem. 40 (14) (2019)
Takafumi Shiraogawa, Gaëlle Candel, Ryoichi Fukuda, Ilaria Ciofini, Carlo Adamo, Akimitsu Okamoto, Masahiro Ehara
Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study. J. Comput. Chem. 40 (1) (2019)
Federica Maschietto, Juan Sanz García, Marco Campetella, Ilaria Ciofini
Using density based indexes to characterize excited states evolution. J. Comput. Chem. 40 (4) (2019)
Federica Maschietto, Marco Campetella, Michael J. Frisch, Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini
How are the charge transfer descriptors affected by the quality of the underpinning electronic density? J. Comput. Chem. 39 (12) (2018)
Marika Savarese, Umberto Raucci, Ryoichi Fukuda, Carlo Adamo, Masahiro Ehara, Nadia Rega, Ilaria Ciofini
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. 38 (14) (2017)
Stefania Di Tommaso, Diane Bousquet, Delphine Moulin, Frédéric Baltenneck, Priscilla Riva, Hervé David, Aziz Fadli, Jérôme Gomar, Ilaria Ciofini, Carlo Adamo
Theoretical approaches for predicting the color of rigid dyes in solution. J. Comput. Chem. 38 (13) (2017)
Marco Campetella, Federica Maschietto, Mike J. Frisch, Giovanni Scalmani, Ilaria Ciofini, Carlo Adamo
Charge transfer excitations in TDDFT: A ghost-hunter index. J. Comput. Chem. 38 (25) (2017)
Davide Presti, Frédéric Labat, Alfonso Pedone, Michael J. Frisch, Hrant P. Hratchian, Ilaria Ciofini, Maria Cristina Menziani, Carlo Adamo
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. J. Comput. Chem. 37 (9) (2016)
Masahiro Ehara, Ryoichi Fukuda, Carlo Adamo, Ilaria Ciofini
Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations. J. Comput. Chem. 34 (29) (2013)
Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini, Carlo Adamo
Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals. J. Comput. Chem. 29 (6) (2008)