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Titolo Tipologia Data di pubblicazione Autore(i) File
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? 1.1 Articolo in rivista 2024 Li, Hanwei; Mansoori Kermani, Maryam; Ottochian, Alistar; Crescenzi, Orlando; Janesko, Benjamin G.; Truhlar, Donald G.; Scalmani, Giovanni; Frisch, Michael J.; Ciofini, Ilaria; Adamo, Carlo
LUminescent solar Concentrators based on recycled methylmethacrylate and Eco-compatible materials (LUCE) 8.07 Progetti di Ricerca Finanziati 2023 Crescenzi, Orlando; Massaro, Arianna
Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation 1.1 Articolo in rivista 2023 Fasulo, F.; Munoz-Garcia, A. B.; Massaro, A.; Crescenzi, O.; Huang, C.; Pavone, M.
Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules 1.1 Articolo in rivista 2023 Kermani, M. M.; Li, H.; Ottochian, A.; Crescenzi, O.; Janesko, B. G.; Scalmani, G.; Frisch, M. J.; Ciofini, I.; Adamo, C.; Truhlar, D. G.
Antioxidant Activities of Hydroxylated Naphthalenes: The Role of Aryloxyl Radicals 1.1 Articolo in rivista 2023 Antioxidant Activities of Hydroxylated Naphthalenes: The Role of Aryloxyl Radicals Lino, Valeria; Manini, Paola; Galeotti, Marco; Salamone, Michela; Bietti, Massimo; Crescenzi, Orlando; Napolitano, Alessandra; D'Ischia, Marco
Hidden antibiotics in the human proteome 6.1 Brevetto 2022 Crescenzi, Orlando; Notomista, Eugenio; DE LA FUNETE-NUNEZ, César; DER TOROSSIAN TORRES, Marcelo; CARDOSO DOS REIS MELO, Marcelo
Mining for encrypted peptide antibiotics in the human proteome 1.1 Articolo in rivista 2022 Torres, M. D. T.; Melo, M. C. R.; Crescenzi, O.; Notomista, E.; de la Fuente-Nunez, C.
A cyanine-type homolog of the red hair bibenzothiazine chromophore combining reversible proton-sensing with a hydrophobic-to-hydrophilic switching response 1.1 Articolo in rivista 2022 Alfieri, M. L.; Panzella, L.; Crescenzi, O.; D'Ischia, M.; Napolitano, A
Non-covalent small molecule partnership for redox-active films: Beyond polydopamine technology 1.1 Articolo in rivista 2022 Argenziano, Rita; Alfieri, Maria Laura; Arntz, Youri; Castaldo, Rachele; Liberti, Davide; Monti, Daria Maria; Gentile, Gennaro; Panzella, Lucia; Crescenzi, Orlando; Ball, Vincent; Napolitano, Alessandra; D'Ischia, Marco
Disentangling the Puzzling Regiochemistry of Thiol Addition to o-Quinones 1.1 Articolo in rivista 2022 Alfieri, M. L.; Cariola, A.; Panzella, L.; Napolitano, A.; D'Ischia, M.; Valgimigli, L.; Crescenzi, O.
A quantum chemical study on the hydration energetics of trimethylamine N-oxide, its protonated form and tert-butanol 1.1 Articolo in rivista 2022 Crescenzi, O.; Graziano, G.
Nature-Inspired Functional Chromophores from Biomimetic o-Quinone Chemistry 1.1 Articolo in rivista 2021 Alfieri, MARIA LAURA; Panzella, Lucia; Crescenzi, Orlando; Napolitano, Alessandra; D'Ischia, Marco
Proton-Sensitive Free-Radical Dimer Evolution Is a Critical Control Point for the Synthesis of Δ2,2′-Bibenzothiazines 1.1 Articolo in rivista 2020 Valgimigli, L.; Alfieri, M. L.; Amorati, R.; Baschieri, A.; Crescenzi, O.; Napolitano, A.; D'Ischia, M.
Luminescent cis-Iridium(III) Complex Based on a Bis(6,7-dimethoxy-3,4-dihydroisoquinoline) Platform Featuring an Unusual cis Orientation of the C∧N Ligands: From a Theoretical Approach to a Deep Red LEEC Device 1.1 Articolo in rivista 2019 Criscuolo, Valeria; Prontera, Carmela T.; Pavone, Michele; Crescenzi, Orlando; Maglione, Maria G.; Tassini, Paolo; Lettieri, Stefano; Maddalena, PASQUALINO MARIA; Borriello, Carmela; Minarini, Carla; Manini, Paola
Doped graphene and Ag(1 1 1) hybrid material as fuel cell electrode: New insights on interfacial features and oxygen adsorption from dispersion-corrected density functional theory 1.1 Articolo in rivista 2019 Schiavo, Eduardo; Muñoz-García, Ana B.; Maddalena, Pasqualino; Crescenzi, Orlando; Pavone, Michele
Unimolecular Variant of the Fluorescence Turn-On Oxidative Coupling of Catecholamines with Resorcinols 1.1 Articolo in rivista 2019 Iacomino, Mariagrazia; Alfieri, MARIA LAURA; Crescenzi, Orlando; D'Ischia, Marco; Napolitano, Alessandra
An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features 1.1 Articolo in rivista 2018 Schiavo, Eduardo; Latouche, Camille; Barone, Vincenzo; Crescenzi, Orlando; Muñoz-García, Ana B; Pavone, Michele
Solid State Photochemistry of Hydroxylated Naphthalenes on Minerals: Probing Polycyclic Aromatic Hydrocarbon Transformation Pathways under Astrochemically-Relevant Conditions 1.1 Articolo in rivista 2018 Potenti, Simone; Manini, Paola; Fornaro, Teresa; Poggiali, Giovanni; Crescenzi, Orlando; Napolitano, Alessandra; R Brucato, John; Barone, Vincenzo; D'Ischia, Marco
Characterization and Fate of Hydrogen-Bonded Free-Radical Intermediates and Their Coupling Products from the Hydrogen Atom Transfer Agent 1,8-Naphthalenediol 1.1 Articolo in rivista 2018 Manini, Paola; Bietti, Massimo; Galeotti, Marco; Salamone, Michela; Lanzalunga, Osvaldo; Cecchini, Martina M.; Reale, Samantha; Crescenzi, Orlando; Napolitano, Alessandra; De Angelis, Francesco; Barone, Vincenzo; D'Ischia, Marco
The structural basis of polydopamine film formation: probing 5,6-dihydroxyindole-based eumelanin type units and the porphyrin issue 1.1 Articolo in rivista 2018 Alfieri, MARIA LAURA; Micillo, Raffaella; Panzella, Lucia; Crescenzi, Orlando; Oscurato, STEFANO LUIGI; Maddalena, Pasqualino; Napolitano, Alessandra; Ball, Vincent; D'Ischia, Marco
Mostrati risultati da 1 a 20 di 169
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