Sfoglia per Autore
H-abstractions by O2, NO2, NH2, and HO2 from H2NO: Theoretical study and implications for ammonia low-temperature kinetics
2022-01-01 Stagni, A.; Cavallotti, C.
Modeling soot particles as stable radicals: a chemical kinetic study on formation and oxidation. Part I. Soot formation in ethylene laminar premixed and counterflow diffusion flames
2022-01-01 Nobili, A.; Cuoci, A.; Pejpichestakul, W.; Pelucchi, M.; Cavallotti, C.; Faravelli, T.
Modeling soot particles as stable radicals: a chemical kinetic study on formation and oxidation. Part II. Soot oxidation in flow reactors and laminar flames
2022-01-01 Nobili, Andrea; Pejpichestakul, Warumporn; Pelucchi, Matteo; Cuoci, Alberto; Cavallotti, CARLO ALESSANDRO; Faravelli, Tiziano
On the radical behavior of large polycyclic aromatic hydrocarbons in soot formation and oxidation
2022-01-01 Nobili, A.; Pratali Maffei, L.; Baggioli, A.; Pelucchi, M.; Cuoci, A.; Cavallotti, C.; Faravelli, T.
Crossed-Beam and Theoretical Studies of the O(3P,1D) + Benzene Reactions: Primary Products, Branching Fractions, and Role of Intersystem Crossing
2021-01-01 Vanuzzo, G.; Caracciolo, A.; Minton, T. K.; Balucani, N.; Casavecchia, P.; de Falco, C.; Baggioli, A.; Cavallotti, C.
An evolutionary, data-driven approach for mechanism optimization: theory and application to ammonia combustion
2021-01-01 Bertolino, A.; Furst, M.; Stagni, A.; Frassoldati, A.; Pelucchi, M.; Cavallotti, C.; Faravelli, T.; Parente, A.
A Computational Study on the Attack of Nitrogen and Oxygen Atoms to Toluene
2021-01-01 Rosi, M.; Falcinelli, S.; Casavecchia, P.; Balucani, N.; Recio, P.; Caracciolo, A.; Vanuzzo, G.; Skouteris, D.; Cavallotti, C.
Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation
2021-01-01 Pelucchi, M.; Cavallotti, C.; Frassoldati, A.; Ranzi, E.; Glarborg, P.; Faravelli, T.
Master equation lumping for multi-well potential energy surfaces: A bridge between ab initio based rate constant calculations and large kinetic mechanisms
2021-01-01 Pratali Maffei, L.; Pelucchi, M.; Cavallotti, C.; Bertolino, A.; Faravelli, T.
Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis
2021-01-01 Elliott, S. N.; Moore, K. B.; Copan, A. V.; Keceli, M.; Cavallotti, C.; Georgievskii, Y.; Schaefer, H. F.; Klippenstein, S. J.
Theoretical kinetics analysis for ȮH radical addition to 1,3-butadiene and application to model prediction
2020-01-01 Bai, Junfeng; Cavallotti, Carlo; Zhou, Chong-Wen
Theoretical study of sensitive reactions in phenol decomposition
2020-01-01 Pratali Maffei, L.; Pelucchi, M.; Faravelli, T.; Cavallotti, C.
Electronic structure-based rate rules for H: ipso addition-elimination reactions on mono-aromatic hydrocarbons with single and double OH/CH3/OCH3/CHO/C2H5substituents: a systematic theoretical investigation
2020-01-01 Pratali Maffei, L.; Faravelli, T.; Cavallotti, C.; Pelucchi, M.
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
2020-01-01 Barone, Vincenzo; Cavallotti, Carlo; Lupi, Jacopo; Tasinato, Nicola; Salta, Zoi; Puzzarini, Cristina
An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia
2020-01-01 Stagni, A.; Cavallotti, C.; Arunthanayothin, S.; Song, Y.; Herbinet, O.; Battin-Leclerc, F.; Faravelli, T.
Theoretical Study of the Extent of Intersystem Crossing in the O(3P) + C6H6 Reaction with Experimental Validation
2020-01-01 Cavallotti, Carlo; De Falco, Carlo; Pratali Maffei, Luna; Caracciolo, Adriana; Vanuzzo, Gianmarco; Balucani, Nadia; Casavecchia, Piergiorgio
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System
2020-01-01 Lupi, Jacopo; Puzzarini, Cristina; Cavallotti, Carlo; Barone, Vincenzo
Theoretical and kinetic modelling study of the oxidation of oxygenated aromatic hydrocarbons: reaction classes and rate rules
2019-01-01 Caruso, S.; Cislaghi, G.; Pratali Maffei, L.; Pejpichestakul, W.; Pelucchi, M.; Cavallotti, C.; Frassoldati, A.; Faravelli, T.
Theoretical and kinetic modelling study of phenol and phenoxy radical decomposition to CO and C5H6/C5H5 in pyrolysis conditions
2019-01-01 PRATALI MAFFEI, Luna; Pelucchi, Matteo; Faravelli, Tiziano; Cavallotti, CARLO ALESSANDRO
Ab initio kinetics for pyrolysis and combustion systems
2019-01-01 Klippenstein, S. J.; Cavallotti, C.
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