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2020 – today
- 2024
[j22]Éric Brémond
, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti:
Preface of Carlo Adamo's virtual special issue. J. Comput. Chem. 45(25, September): 2110-2111 (2024)- [j21]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): 2284-2293 (2024) - 2023
- [j20]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): 2308-2318 (2023) - 2022
- [j19]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): 1464-1473 (2022) - [j18]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): 2001-2008 (2022) - 2021
- [j17]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) - [j16]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): 970-981 (2021) - [j15]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): 1054-1063 (2021) - [j14]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): 1212-1224 (2021) - 2020
- [j13]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): 1242-1251 (2020) - [j12]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): 1740-1747 (2020) - [j11]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): 1835-1841 (2020)
2010 – 2019
- 2019
- [j10]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): 127-134 (2019) - [j9]Federica Maschietto, Juan Sanz García, Marco Campetella, Ilaria Ciofini:
Using density based indexes to characterize excited states evolution. J. Comput. Chem. 40(4): 650-656 (2019) - [j8]Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella:
Excited state tracking during the relaxation of coordination compounds. J. Comput. Chem. 40(14): 1420-1428 (2019) - 2018
- [j7]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): 735-742 (2018) - 2017
- [j6]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): 998-1004 (2017) - [j5]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): 1084-1092 (2017) - [j4]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): 2151-2156 (2017) - 2016
- [j3]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): 861-870 (2016) - 2013
- [j2]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): 2498-2501 (2013)
2000 – 2009
- 2008
- [j1]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): 921-925 (2008)
Coauthor Index
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