Classe di Scienze
A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical : a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions
2020 Salta, Zoi; Kosmas, Agnie M.; Segovia, Marc E.; Kieninger, Martina; Ventura, Oscar N.; Barone, Vincenzo
A twist on the reaction of the CN radical with methylamine in the interstellar medium: New hints from a state-of-the-art quantum-chemical study
2020 Puzzarini, C.; Salta, Z.; Tasinato, N.; Lupi, J.; Cavallotti, C.; Barone, V.
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection
2022 Ceselin, Giorgia; Salta, Zoi; Bloino, JULIEN ROLAND MICHEL; Tasinato, Nicola; Barone, Vincenzo
Correcting the experimental enthalpies of formation of some members of the biologically significant sulfenic acids family
2022 Ventura, Oscar N; Segovia, Marc; Vega-Teijido, Mauricio; Katz, Aline; Kieninger, Martina; Tasinato, Nicola; Salta, Zoi
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates
2021 Barone, V.; Lupi, J.; Salta, Z.; Tasinato, N.
Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2 SCH2 ) to ethylene and acetylene : a comparison with (valence) isoelectronic O3 , SO2 , CH2 OO and CH2 SO
2022 Salta, Zoi; Vega-Teijido, Mauricio; Katz, Aline; Tasinato, Nicola; Barone, Vincenzo; Ventura, Oscar N
Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical
2019 Ventura, O. N.; Kieninger, M.; Salta, Z.; Kosmas, A. M.; Barone, V.
Exploring the Maze of C2N2H5 Radicals and Their Fragments in the Interstellar Medium with the Help of Quantum-Chemical Computations
2020 Salta, Zoi; Tasinato, Nicola; Lupi, Jacopo; Boussessi, Rahma; Balbi, Alice; Puzzarini, Cristina; Barone, Vincenzo
H-Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveils an Alternative Pathway to Dimethyl Sulfoxide
2020 Salta, Z.; Lupi, J.; Barone, V.; Ventura, O. N.
In vitro and in silico vibrational-rotational spectroscopic characterization of the next-generation refrigerant HFO-1123
2022 Tasinato, Nicola; Pietropolli Charmet, Andrea; Ceselin, Giorgia; Salta, Zoi; Stoppa, Paolo
Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer
2021 Salta, Z.; Segovia, M. E.; Katz, A.; Tasinato, N.; Barone, V.; Ventura, O. N.
Kinetics and thermodynamics of the hydroxylation products in the photodegradation of the herbicide Metolachlor
2020 Salta, Zoi; Kosmas, Agnie M.; Ventura, Oscar N.
Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The "hidden" Routes to Cresols and Benzaldehyde
2020 Salta, Z.; Kosmas, A. M.; Segovia, M. E.; Kieninger, M.; Tasinato, N.; Barone, V.; Ventura, O. N.
Thermochemistry and Kinetics of the OH- and Cl-Initiated Degradation Pathways of the HCFC-132b Atmospheric Pollutant
2023 Tasinato, Nicola; Rais, Nadljib; Salta, Zoi
Unraveling the role of additional OH-radicals in the H–Abstraction from Dimethyl sulfide using quantum chemical computations
2020 Salta, Zoi; Lupi, Jacopo; Tasinato, Nicola; Barone, Vincenzo; Ventura, Oscar N.