Tuning the Photophysical Properties of Ru(II) Photosensitizers for PDT by Protonation and Metallation: A DFT Study

por Spiegel, Maciej, Adamo, Carlo
Publicado 2023

Toward the Mechanistic Understanding of the Additives’ Role on Ammonium Nitrate Decomposition: Calcium Carbonate and Calcium Sulfate as Case Studies

por Menicacci, Eleonora, Rotureau, Patricia, Fayet, Guillaume, Adamo, Carlo
Publicado 2020

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

por Raucci, Umberto, Savarese, Marika, Adamo, Carlo, Ciofini, Ilaria, Rega, Nadia
Publicado 2020

Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons

por Li, Hanwei, Brémond, Eric, Sancho-García, Juan Carlos, Adamo, Carlo
Publicado 2021

Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory

por Di Grande, Silvia, Ciofini, Ilaria, Adamo, Carlo, Pagliai, Marco, Cardini, Gianni
Publicado 2022

Aggregation Effects on Pigment Coatings: Pigment Red 179 as a Case Study

por Muniz-Miranda, Francesco, Minei, Pierpaolo, Contiero, Luca, Labat, Frédéric, Ciofini, Ilaria, Adamo, Carlo, Bellina, Fabio, Pucci, Andrea
Publicado 2019

Effect of Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore: A Combined Experimental and Computational Approach

por Picchi, Alberto, Wang, Qinfan, Ventura, Francesco, Micheletti, Cosimo, Heijkoop, Jesse, Picchioni, Francesco, Ciofini, Ilaria, Adamo, Carlo, Pucci, Andrea
Publicado 2023

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

por Teale, Andrew M., Helgaker, Trygve, Savin, Andreas, Adamo, Carlo, Aradi, Bálint, Arbuznikov, Alexei V., Ayers, Paul W., Baerends, Evert Jan, Barone, Vincenzo, Calaminici, Patrizia, Cancès, Eric, Carter, Emily A., Chattaraj, Pratim Kumar, Chermette, Henry, Ciofini, Ilaria, Crawford, T. Daniel, De Proft, Frank, Dobson, John F., Draxl, Claudia, Frauenheim, Thomas, Fromager, Emmanuel, Fuentealba, Patricio, Gagliardi, Laura, Galli, Giulia, Gao, Jiali, Geerlings, Paul, Gidopoulos, Nikitas, Gill, Peter M. W., Gori-Giorgi, Paola, Görling, Andreas, Gould, Tim, Grimme, Stefan, Gritsenko, Oleg, Jensen, Hans Jørgen Aagaard, Johnson, Erin R., Jones, Robert O., Kaupp, Martin, Köster, Andreas M., Kronik, Leeor, Krylov, Anna I., Kvaal, Simen, Laestadius, Andre, Levy, Mel, Lewin, Mathieu, Liu, Shubin, Loos, Pierre-François, Maitra, Neepa T., Neese, Frank, Perdew, John P., Pernal, Katarzyna, Pernot, Pascal, Piecuch, Piotr, Rebolini, Elisa, Reining, Lucia, Romaniello, Pina, Ruzsinszky, Adrienn, Salahub, Dennis R., Scheffler, Matthias, Schwerdtfeger, Peter, Staroverov, Viktor N., Sun, Jianwei, Tellgren, Erik, Tozer, David J., Trickey, Samuel B., Ullrich, Carsten A., Vela, Alberto, Vignale, Giovanni, Wesolowski, Tomasz A., Xu, Xin, Yang, Weitao
Publicado 2022