Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study. - Vincenzo Barone; Carlo Adamo (J. Comput. Chem., 1994)

Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods. - Carlo Adamo; Vincenzo Barone (J. Comput. Chem., 1998)

Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies. - Carlo Adamo; Vincenzo Barone (J. Comput. Chem., 2000)

Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes. - Valentina Vetere; Pascale Maldivi; Carlo Adamo (J. Comput. Chem., 2003)

Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals. - Denis Jacquemin; Eric A. Perpète; Ilaria Ciofini; Carlo Adamo (J. Comput. Chem., 2008)

Vibrational versus electronic isotropic polarizability and first hyperpolarizability of a series of cis - Ru (II) - bipyridine complexes: A non-empirical investigation. - Maammar Rekhis; Amar Saal; Carlo Adamo; Ourida Ouamerali (J. Comput. Methods Sci. Eng., 2008)

How the choice of a computational model could rule the chemical interpretation: The Ni(II) catalyzed ethylene dimerization as a case study. - Vincent Tognetti; Pascal Le Floch; Carlo Adamo (J. Comput. Chem., 2010)

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice. - Frédéric Labat; Claude Pouchan; Carlo Adamo; Gustavo E. Scuseria (J. Comput. Chem., 2011)

Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations. - Masahiro Ehara; Ryoichi Fukuda; Carlo Adamo; Ilaria Ciofini (J. Comput. Chem., 2013)

A comprehensive DFT investigation of bulk and low-index surfaces of ZrO2 polymorphs. - Chiara Ricca; Armelle Ringuedé; Michel Cassir; Carlo Adamo; Frédéric Labat (J. Comput. Chem., 2015)

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach. - Davide Presti; Frédéric Labat; Alfonso Pedone; Michael J. Frisch; Hrant P. Hratchian; Ilaria Ciofini; Maria Cristina Menziani; Carlo Adamo (J. Comput. Chem., 2016)

Charge transfer excitations in TDDFT: A ghost-hunter index. - Marco Campetella; Federica Maschietto; Mike J. Frisch; Giovanni Scalmani; Ilaria Ciofini; Carlo Adamo (J. Comput. Chem., 2017)

Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals. - Juan Carlos Sancho-García; Ángel J. Pérez-Jiménez; Marika Savarese; Éric Brémond; Carlo Adamo (J. Comput. Chem., 2017)

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. - Marika Savarese; Umberto Raucci; Ryoichi Fukuda; Carlo Adamo; Masahiro Ehara; Nadia Rega; Ilaria Ciofini (J. Comput. Chem., 2017)

Theoretical approaches for predicting the color of rigid dyes in solution. - Stefania Di Tommaso; Diane Bousquet; Delphine Moulin; Frédéric Baltenneck; Priscilla Riva; Hervé David; Aziz Fadli; Jérôme Gomar; Ilaria Ciofini; Carlo Adamo (J. Comput. Chem., 2017)

How are the charge transfer descriptors affected by the quality of the underpinning electronic density? - Federica Maschietto; Marco Campetella; Michael J. Frisch; Giovanni Scalmani; Carlo Adamo; Ilaria Ciofini (J. Comput. Chem., 2018)

B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. - Chiara Ricca; Frédéric Labat; Claudia Zavala; Nino Russo; Carlo Adamo; Gabriel Merino; Emilia Sicilia (J. Comput. Chem., 2018)

Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study. - Takafumi Shiraogawa; Gaëlle Candel; Ryoichi Fukuda; Ilaria Ciofini; Carlo Adamo; Akimitsu Okamoto; Masahiro Ehara (J. Comput. Chem., 2019)

Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states. - Alistar Ottochian; Carmela Morgillo; Ilaria Ciofini; Michael J. Frisch; Giovanni Scalmani; Carlo Adamo (J. Comput. Chem., 2020)

Cover Image. - Éric Brémond; Alistar Ottochian; Ángel J. Pérez-Jiménez; Ilaria Ciofini; Giovanni Scalmani; Michael J. Frisch; Juan Carlos Sancho-García; Carlo Adamo (J. Comput. Chem., 2021)

Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals. - Éric Brémond; Alistar Ottochian; Ángel J. Pérez-Jiménez; Ilaria Ciofini; Giovanni Scalmani; Michael J. Frisch; Juan Carlos Sancho-García; Carlo Adamo (J. Comput. Chem., 2021)

A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. - Bernardino Tirri; Gloria Mazzone; Alistar Ottochian; Jérôme Gomar; Umberto Raucci; Carlo Adamo; Ilaria Ciofini (J. Comput. Chem., 2021)

Concerted versus stepwise proton transfer reactions in the [2, 2′-bipyridyl]-3-3′-diol molecule: A static and dynamic ab-initio investigation. - Lorenzo Briccolani-Bandini; Éric Brémond; Marco Pagliai; Gianni Cardini; Ilaria Ciofini; Carlo Adamo (J. Comput. Chem., 2023)