Carlo Adamo
Orcid: 0000-0002-2638-2735
According to our database1,
Carlo Adamo
authored at least 23 papers
between 1994 and 2023.
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Bibliography
2023
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., 2023
2021
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study.
J. Comput. Chem., 2021
Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals.
J. Comput. Chem., 2021
2020
Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states.
J. Comput. Chem., 2020
2019
Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study.
J. Comput. Chem., 2019
2018
B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations.
J. Comput. Chem., 2018
How are the charge transfer descriptors affected by the quality of the underpinning electronic density?
J. Comput. Chem., 2018
2017
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.
J. Comput. Chem., 2017
Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.
J. Comput. Chem., 2017
2016
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach.
J. Comput. Chem., 2016
2015
A comprehensive DFT investigation of bulk and low-index surfaces of ZrO<sub>2</sub> polymorphs.
J. Comput. Chem., 2015
2013
Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations.
J. Comput. Chem., 2013
2011
Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice.
J. Comput. Chem., 2011
2010
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., 2010
2008
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., 2008
Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals.
J. Comput. Chem., 2008
2003
Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexes.
J. Comput. Chem., 2003
2000
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., 2000
1998
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods.
J. Comput. Chem., 1998
1994
Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study.
J. Comput. Chem., 1994