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Journal Articles
- 2023
[j23]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)- 2021
- [j22]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) - [j21]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) - [j20]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) - 2020
- [j19]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) - 2019
- [j18]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) - 2018
- [j17]Chiara Ricca, Frédéric Labat, Claudia Zavala, Nino Russo, Carlo Adamo, Gabriel Merino, Emilia Sicilia:
B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. J. Comput. Chem. 39(11): 637-647 (2018) - [j16]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
- [j15]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) - [j14]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) - [j13]Juan Carlos Sancho-García, Ángel J. Pérez-Jiménez, Marika Savarese, Éric Brémond, Carlo Adamo:
Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals. J. Comput. Chem. 38(17): 1509-1514 (2017) - [j12]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
- [j11]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) - 2015
- [j10]Chiara Ricca, Armelle Ringuedé, Michel Cassir, Carlo Adamo, Frédéric Labat:
A comprehensive DFT investigation of bulk and low-index surfaces of ZrO2 polymorphs. J. Comput. Chem. 36(1): 9-21 (2015) - 2013
- [j9]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) - 2011
- [j8]Frédéric Labat, Claude Pouchan, Carlo Adamo, Gustavo E. Scuseria:
Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice. J. Comput. Chem. 32(10): 2177-2185 (2011) - 2010
- [j7]Vincent Tognetti, Pascal Le Floch, Carlo Adamo:
How the choice of a computational model could rule the chemical interpretation: The Ni(II) catalyzed ethylene dimerization as a case study. J. Comput. Chem. 31(5): 1053-1062 (2010) - 2008
- [j6]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) - [j5]Maammar Rekhis, Amar Saal, Carlo Adamo, Ourida Ouamerali:
Vibrational versus electronic isotropic polarizability and first hyperpolarizability of a series of cis - Ru (II) - bipyridine complexes: A non-empirical investigation. J. Comput. Methods Sci. Eng. 8(4-6): 319-329 (2008) - 2003
- [j4]Valentina Vetere, Pascale Maldivi, Carlo Adamo:
Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes. J. Comput. Chem. 24(7): 850-858 (2003) - 2000
- [j3]Carlo Adamo, Vincenzo Barone:
Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies. J. Comput. Chem. 21(13): 1153-1166 (2000) - 1998
- [j2]Carlo Adamo, Vincenzo Barone:
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods. J. Comput. Chem. 19(4): 418-429 (1998) - 1994
- [j1]Vincenzo Barone, Carlo Adamo:
Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study. J. Comput. Chem. 15(4): 395-404 (1994)
Coauthor Index
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