Carlo Adamo

Publication Activity (10 Years)

Years Active: 1994-2023
Publications (10 Years): 13

Top Topics

Salient Features

Density Function

Top Venues

J. Comput. Chem.

Publications

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)
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)
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)
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)
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) (2018)
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)
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) (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)
Chiara Ricca, Armelle Ringuedé, Michel Cassir, Carlo Adamo, Frédéric Labat
polymorphs. J. Comput. Chem. 36 (1) (2015)
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)
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) (2011)
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) (2010)
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)
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) (2008)
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) (2003)
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) (2000)
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) (1998)
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) (1994)