Sfoglia per Autore
The interaction of thiocyanate with peptides – a computational study
2024 Crescenzi, Orlando; Graziano, Giuseppe
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
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
Vinylene carbonate reactivity at lithium metal surface: first-principles insights into the early steps of SEI formation
2023 Fasulo, F.; Munoz-Garcia, A. B.; Massaro, A.; Crescenzi, O.; Huang, C.; Pavone, M.
LUminescent solar Concentrators based on recycled methylmethacrylate and Eco-compatible materials (LUCE)
2023 Crescenzi, Orlando; Massaro, Arianna
Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules
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
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
A cyanine-type homolog of the red hair bibenzothiazine chromophore combining reversible proton-sensing with a hydrophobic-to-hydrophilic switching response
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
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
Hidden antibiotics in the human proteome
2022 Crescenzi, Orlando; Notomista, Eugenio; DE LA FUNETE-NUNEZ, César; DER TOROSSIAN TORRES, Marcelo; CARDOSO DOS REIS MELO, Marcelo
A quantum chemical study on the hydration energetics of trimethylamine N-oxide, its protonated form and tert-butanol
2022 Crescenzi, O.; Graziano, G.
Disentangling the Puzzling Regiochemistry of Thiol Addition to o-Quinones
2022 Alfieri, M. L.; Cariola, A.; Panzella, L.; Napolitano, A.; D'Ischia, M.; Valgimigli, L.; Crescenzi, O.
Mining for encrypted peptide antibiotics in the human proteome
2022 Torres, M. D. T.; Melo, M. C. R.; Crescenzi, O.; Notomista, E.; de la Fuente-Nunez, C.
Nature-Inspired Functional Chromophores from Biomimetic o-Quinone Chemistry
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
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
2019 Criscuolo, Valeria; Prontera, Carmela T.; Pavone, Michele; Crescenzi, Orlando; Maglione, Maria G.; Tassini, Paolo; Lettieri, Stefano; Maddalena, Pasqualino; Borriello, Carmela; Minarini, Carla; Manini, Paola
Unimolecular Variant of the Fluorescence Turn-On Oxidative Coupling of Catecholamines with Resorcinols
2019 Iacomino, Mariagrazia; Alfieri, MARIA LAURA; Crescenzi, Orlando; D’Ischia, Marco; Napolitano, Alessandra
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
2019 Schiavo, Eduardo; Muñoz-García, Ana B.; Maddalena, Pasqualino; Crescenzi, Orlando; Pavone, Michele
Characterization and Fate of Hydrogen-Bonded Free-Radical Intermediates and Their Coupling Products from the Hydrogen Atom Transfer Agent 1,8-Naphthalenediol
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
2018 Alfieri, MARIA LAURA; Micillo, Raffaella; Panzella, Lucia; Crescenzi, Orlando; Oscurato, STEFANO LUIGI; Maddalena, Pasqualino; Napolitano, Alessandra; Ball, Vincent; D'Ischia, Marco
An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features
2018 Schiavo, Eduardo; Latouche, Camille; Barone, Vincenzo; Crescenzi, Orlando; Muñoz-García, Ana B; Pavone, Michele
Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
---|---|---|---|---|
The interaction of thiocyanate with peptides – a computational study | 1.1 Articolo in rivista | 2024 | Crescenzi, Orlando; Graziano, Giuseppe | |
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 | |
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. | |
LUminescent solar Concentrators based on recycled methylmethacrylate and Eco-compatible materials (LUCE) | 8.07 Progetti di Ricerca Finanziati | 2023 | Crescenzi, Orlando; Massaro, Arianna | |
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 | |
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 | |
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 | |
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. | |
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. | |
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. | |
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; Borriello, Carmela; Minarini, Carla; Manini, Paola | |
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 | |
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 | |
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 | |
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 |
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