Carlo Adamo (C Adamo)

ResearcherID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 47

Top Topics

Fluorescent Probe

Density Functional Theory

Transition Metal

Top Venues

Journal of computational chemistry

The journal of physical chemistry. A

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Feven-Alemu Korsaye, Fulvio Perrella, Alessio Petrone, Carlo Adamo, Nadia Rega, Ilaria Ciofini
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors. The journal of physical chemistry. A (2024)
Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Donald G Truhlar, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society (2024)
Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Donald G Truhlar, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? Journal of the American Chemical Society 146 (10) (2024)
Hanwei Li, Lorenzo Briccolani-Bandini, Bernardino Tirri, Gianni Cardini, Éric Brémond, Juan Carlos Sancho-García, Carlo Adamo
Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set. The journal of physical chemistry. A 128 (31) (2024)
Hanwei Li, Éric Brémond, Juan Carlos Sancho-García, Ángel José Pérez-Jiménez, Giovanni Scalmani, Michael J Frisch, Carlo Adamo
Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem. Physical chemistry chemical physics : PCCP 26 (10) (2024)
Feven-Alemu Korsaye, Fulvio Perrella, Alessio Petrone, Carlo Adamo, Nadia Rega, Ilaria Ciofini
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors. The journal of physical chemistry. A 128 (21) (2024)
Hanwei Li, Éric Brémond, Juan Carlos Sancho-García, Ángel José Pérez-Jiménez, Giovanni Scalmani, Michael J Frisch, Carlo Adamo
Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem. Physical chemistry chemical physics : PCCP (2024)
Hanwei Li, Lorenzo Briccolani-Bandini, Bernardino Tirri, Gianni Cardini, Éric Brémond, Juan Carlos Sancho-García, Carlo Adamo
Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set. The journal of physical chemistry. A (2024)
Giacomo Fanciullo, Carlo Adamo, Ivan Rivalta, Ilaria Ciofini
Optimal-tuning of range-separated density functionals to describe the optical and photophysical properties of rhodamine B dimers. Physical chemistry chemical physics : PCCP (2024)
Maryam Mansoori Kermani, Hanwei Li, Alistar Ottochian, Orlando Crescenzi, Benjamin G Janesko, Giovanni Scalmani, Michael J Frisch, Ilaria Ciofini, Carlo Adamo, Donald G Truhlar
Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules. The journal of physical chemistry letters (2023)
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. Journal of computational chemistry (2023)
María Eugenia Sandoval-Salinas, Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan Carlos Sancho-García
Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions. The Journal of chemical physics 158 (4) (2023)
Michele Turelli, Ilaria Ciofini, Qinfan Wang, Alistar Ottochian, Frédéric Labat, Carlo Adamo
Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective. Physical chemistry chemical physics : PCCP (2023)
Maciej Spiegel, Carlo Adamo
Tuning the Photophysical Properties of Ru(II) Photosensitizers for PDT by Protonation and Metallation: A DFT Study. The journal of physical chemistry. A (2023)
Silvia Di Grande, Ilaria Ciofini, Carlo Adamo, Marco Pagliai, Gianni Cardini
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory. The journal of physical chemistry. A 126 (47) (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Éric Brémond, Marika Savarese, Nadia Rega, Ilaria Ciofini, Carlo Adamo
Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics. Journal of chemical theory and computation 18 (3) (2022)
Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan Carlos Sancho-García
Stability of the polyynic form of C 18 , C 22 , C 26 , and C 30 nanorings: a challenge tackled by range-separated double-hybrid density functionals. Physical chemistry chemical physics : PCCP 24 (7) (2022)
Éric Brémond, Hanwei Li, Juan Carlos Sancho-García, Carlo Adamo
Double Hybrids and Noncovalent Interactions: How Far Can We Go? The journal of physical chemistry. A 126 (16) (2022)
Bernardino Tirri, Gloria Mazzone, Alistar Ottochian, Jerôme 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. Journal of computational chemistry 42 (15) (2021)
Hanwei Li, Éric Brémond, Juan Carlos Sancho-García, Carlo Adamo
Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons. RSC advances 11 (42) (2021)
Éric Brémond, Alistar Ottochian, Ángel José 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. Journal of computational chemistry 42 (14) (2021)
Federica Maschietto, Marco Campetella, Juan Sanz García, Carlo Adamo, Ilaria Ciofini
Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool. The Journal of chemical physics 154 (20) (2021)
Éric Brémond, Vincent Tognetti, Henry Chermette, Juan Carlos Sancho-García, Laurent Joubert, Carlo Adamo
Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew's Ladder of Density-Functional Approximations. Journal of chemical theory and computation 18 (1) (2021)
Hanwei Li, Bernardino Tirri, Éric Brémond, Juan Carlos Sancho-García, Carlo Adamo
Beyond Chemical Accuracy for Alkane Thermochemistry: The DHthermo Approach. The Journal of organic chemistry 86 (8) (2021)
Marika Savarese, Éric Brémond, Ilaria Ciofini, Carlo Adamo
Electron Spin Densities and Density Functional Approximations: Open-Shell Polycyclic Aromatic Hydrocarbons as Case Study. Journal of chemical theory and computation 16 (6) (2020)
Laura Le Bras, Claire A Lemarchand, Stéphane Aloïse, Carlo Adamo, Nicolas Pineau, Aurélie Perrier
Modeling Photonastic Materials: A First Computational Study. Journal of chemical theory and computation 16 (11) (2020)
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. Journal of computational chemistry 41 (13) (2020)
Umberto Raucci, Marika Savarese, Carlo Adamo, Ilaria Ciofini, Nadia Rega
Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine. The journal of physical chemistry letters 11 (22) (2020)
Léon Huet, Anna Perfetto, Francesco Muniz-Miranda, Marco Campetella, Carlo Adamo, Ilaria Ciofini
General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules. Journal of chemical theory and computation 16 (7) (2020)
Éric Brémond, Ángel José Pérez-Jiménez, Carlo Adamo, Juan Carlos Sancho-García
sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations. The Journal of chemical physics 151 (21) (2019)
Juan Sanz Garcı A, Éric Brémond, Marco Campetella, Ilaria Ciofini, Carlo Adamo
Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals. Journal of chemical theory and computation 15 (5) (2019)
Éric Brémond, Ilaria Ciofini, Juan Carlos Sancho-García, Carlo Adamo
Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases. The journal of physical chemistry. A 123 (46) (2019)
Marianna Gambino, Stefania Di Tommaso, Francesco Giannici, Alessandro Longo, Carlo Adamo, Frédéric Labat, Antonino Martorana
Defect interaction and local structural distortions in Mg-doped LaGaO3: A combined experimental and theoretical study. The Journal of chemical physics 147 (14) (2018)
Ángel José Pérez-Jiménez, Éric Brémond, Carlo Adamo, Juan Carlos Sancho-García
Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models. The Journal of chemical physics 149 (4) (2018)
Éric Brémond, Marika Savarese, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo
Range-Separated Double-Hybrid Functional from Nonempirical Constraints. Journal of chemical theory and computation 14 (8) (2018)
Takafumi Shiraogawa, G 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. Journal of computational chemistry 40 (1) (2018)
Éric Brémond, Marika Savarese, Carlo Adamo, Denis Jacquemin
Accuracy of TD-DFT Geometries: A Fresh Look. Journal of chemical theory and computation 14 (7) (2018)
Liam Wilbraham, Carlo Adamo, Ilaria Ciofini
Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes. The Journal of chemical physics 148 (4) (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? Journal of computational chemistry 39 (12) (2018)
Éric Brémond, Marika Savarese, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo
Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases. Journal of chemical theory and computation 13 (11) (2017)
Marika Savarese, Ciro Achille Guido, Éric Brémond, Ilaria Ciofini, Carlo Adamo
Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors. The journal of physical chemistry. A 121 (40) (2017)
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. Journal of computational chemistry 39 (11) (2017)
Marco Campetella, Federica Maschietto, Mike J Frisch, Giovanni Scalmani, Ilaria Ciofini, Carlo Adamo
Charge transfer excitations in TDDFT: A ghost-hunter index. Journal of computational chemistry 38 (25) (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. Journal of computational chemistry 38 (13) (2017)
Juan Carlos Sancho-García, Ángel José 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. Journal of computational chemistry 38 (17) (2017)
Mario Vincenzo La Rocca, Malvina Rutkowski, Stéphanie Ringeissen, Jérôme Gomar, Marie-Céline Frantz, Saliou Ngom, Carlo Adamo
Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies. Journal of molecular modeling 22 (10) (2016)