Sfoglia per Autore
H-abstractions by O2, NO2, NH2, and HO2 from H2NO: Theoretical study and implications for ammonia low-temperature kinetics
2023-01-01 Stagni, A.; Cavallotti, C.
On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations
2023-01-01 Della Libera, Andrea; Di Teodoro, Maristella; Pelucchi, Matteo; Cavallotti, Carlo
Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps
2023-01-01 Crisci, Luigi; Di Grande, Silvia; Cavallotti, Carlo; Barone, Vincenzo
Kinetics of CN (v = 1) reactions with butadiene isomers at low temperature by cw-cavity ring-down in a pulsed Laval flow with theoretical modelling of rates and entrance channel branching
2023-01-01 Thawoos, Shameemah; Hall, Gregory E.; Cavallotti, Carlo; Suits, Arthur G.
Investigation of Methylcyclopentadiene Reactivity: Abstraction Reactions and Methylcyclopentadienyl Radical Unimolecular Decomposition
2023-01-01 Hanamirian, Burak; Della Libera, Andrea; Pratali Maffei, Luna; Cavallotti, Carlo
Intersystem crossing in the entrance channel of the reaction of O(3P) with pyridine
2022-01-01 Recio, Pedro; Alessandrini, Silvia; Vanuzzo, Gianmarco; Pannacci, Giacomo; Baggioli, Alberto; Marchione, Demian; Caracciolo, Adriana; Murray, Vanessa J; Casavecchia, Piergiorgio; Balucani, Nadia; Cavallotti, Carlo; Puzzarini, Cristina; Barone, Vincenzo
Formation Routes of CO from O(1D)+Toluene: A Computational Study
2022-01-01 Rosi, M.; Casavecchia, P.; Balucani, N.; Recio, P.; Caracciolo, A.; Skouteris, D.; Cavallotti, C.
Crossed-beam and theoretical studies of multichannel nonadiabatic reactions: branching fractions and role of intersystem crossing for O(3P) + 1,3-butadiene
2022-01-01 Cavallotti, C; Della Libera, A; Zhou, C-W; Recio, P; Caracciolo, A; Balucani, N; Casavecchia, P
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
Automation of chemical kinetics: Status and challenges
2022-01-01 Cavallotti, C.
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.
Rate constants for H-atom abstraction reactions from mono-aromatic hydrocarbons by H, CH3, OH and 3O2: A systematic theoretical investigation
2022-01-01 Pratali Maffei, L.; Pelucchi, M.; Buttgen, R. D.; Heufer, K. A.; Faravelli, T.; Cavallotti, C.
Theoretical kinetics of HO2 + C5H5: A missing piece in cyclopentadienyl radical oxidation reactions
2022-01-01 Pratali Maffei, L.; Pelucchi, M.; Faravelli, T.; 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.
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.
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.
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.
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.
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.
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 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
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
Theoretical study of sensitive reactions in phenol decomposition
2020-01-01 Pratali Maffei, L.; Pelucchi, M.; Faravelli, T.; Cavallotti, C.
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.
Analysis of acetic acid gas phase reactivity: Rate constant estimation and kinetic simulations
2019-01-01 Cavallotti, Carlo; Pelucchi, Matteo; Frassoldati, Alessio
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics
2019-01-01 Keçeli, Murat; Elliott, Sarah N.; Li, Yi-Pei; Johnson, Matthew S.; Cavallotti, Carlo; Georgievskii, Yuri; Green, William H.; Pelucchi, Matteo; Wozniak, Justin M.; Jasper, Ahren W.; Klippenstein, Stephen J.
Detailed kinetics of substituted phenolic species in pyrolysis bio-oils
2019-01-01 Pelucchi, M.; Cavallotti, C.; Cuoci, A.; Faravelli, T.; Frassoldati, A.; Ranzi, E.
Combined Experimental and Theoretical Studies of the O(3P) + 1-Butene Reaction Dynamics: Primary Products, Branching Fractions, and Role of Intersystem Crossing
2019-01-01 Caracciolo, A.; Vanuzzo, G.; Balucani, N.; Stranges, D.; Casavecchia, P.; Pratali Maffei, L.; Cavallotti, C.
EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants-A Code for Automatically Predicting the Thermal Kinetics of Reactions
2019-01-01 Cavallotti, C.; Pelucchi, M.; Georgievskii, Y.; Klippenstein, S. J.
Rate rules for the reactions of oxygen atoms with terminal alkenes
2019-01-01 Pratali Maffei, L.; Cavallotti, C.; Caracciolo, A.; Balucani, N.; Casavecchia, P.
Crossed Molecular Beams and Theoretical Studies of the O(~3P)+ 1,2-Butadiene Reaction: Dominant Formation of Propene+CO and Ethylidene+Ketene Molecular Channels
2019-01-01 Caracciolo, Adriana; Vanuzzo, Gianmarco; Balucani, Nadia; Stranges, Domenico; Tanteri, Silvia; Cavallotti, CARLO ALESSANDRO; Casavecchia, Piergiorgio
Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate
2019-01-01 Ahmed, Ahfaz; Pitz, William J.; Cavallotti, Carlo; Mehl, Marco; Lokachari, Nitin; Nilsson, Elna J. K.; Wang, Jui-Yang; Konnov, Alexander A.; Wagnon, Scott W.; Chen, Bingjie; Wang, Zhandong; Kim, Seonah; Curran, Henry J.; Klippenstein, Stephen J.; Roberts, William L.; Sarathy, S. Mani
Detailed kinetics of pyrolysis and combustion of catechol and guaiacol, as reference components of bio-Oil from biomass
2018-01-01 Cavallotti, Carlo; Cuoci, Alberto; Faravelli, Tiziano; Frassoldati, Alessio; Pelucchi, Matteo; Ranzi, Eliseo
Molecular dynamics simulation of metallic impurity diffusion in liquid lead-bismuth eutectic (LBE)
2018-01-01 Gao, Yun; Takahashi, Minoru; Cavallotti, Carlo; Raos, Guido
H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation
2018-01-01 Pelucchi, M.; Cavallotti, C.; Faravelli, T.; Klippenstein, S. J.
Thermodynamic analysis of the degradation of polyethylene subjected to internal partial discharges
2018-01-01 Leon-Garzon, Andres R.; Dotelli, Giovanni; Villa, Andrea; Barbieri, Luca; Gondola, Marco; Cavallotti, Carlo
Molecular insight into protein binding orientations and interaction modes on hydrophobic charge-induction resin
2017-01-01 Tong, Hong-Fei; Cavallotti, Carlo; Yao, Shan-Jing; Lin, Dong-Qiang
Molecular modeling of the interaction of protein L with antibodies
2017-01-01 Paloni, Matteo; Cavallotti, Carlo
Observation of H displacement and H2elimination channels in the reaction of O(3P) with 1-butene from crossed beams and theoretical studies
2017-01-01 Caracciolo, Adriana; Vanuzzo, Gianmarco; Balucani, Nadia; Stranges, Domenico; Cavallotti, Carlo; Casavecchia, Piergiorgio
Reaction Dynamics of O(3P) + Propyne: II. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Ab Initio Coupled Triplet/Singlet Potential Energy Surfaces and Statistical Calculations
2016-01-01 Gimondi, Ilaria; Cavallotti, CARLO ALESSANDRO; Vanuzzo, Gianmarco; Balucani, Nadia; Casavecchia, Piergiorgio
Reaction Dynamics of O(3P) + Propyne: I. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Crossed Molecular Beam Experiments
2016-01-01 Vanuzzo, Gianmarco; Balucani, Nadia; Leonori, Francesca; Stranges, Domenico; Nevrly, Vaclav; Falcinelli, Stefano; Bergeat, Astrid; Casavecchia, Piergiorgio; Cavallotti, CARLO ALESSANDRO
Kinetic analysis of gan-movpe via thickness profiles in the gas flow direction with systematically varied growth conditions
2016-01-01 Momose, Takeshi; Kamiya, Tatsuya; Suzuki, Yudai; Ravasio, STEFANO VALERIO; Cavallotti, CARLO ALESSANDRO; Sugiyama, Masakazu; Shimogaki, Yukihiro
Isomer-Specific Chemistry in the Propyne and Allene Reactions with Oxygen Atoms: CH3CH + CO versus CH2CH2 + CO Products
2016-01-01 Vanuzzo, Gianmarco; Balucani, Nadia; Leonori, Francesca; Stranges, Domenico; Falcinelli, Stefano; Bergeat, Astrid; Casavecchia, Piergiorgio; Gimondi, Ilaria; Cavallotti, CARLO ALESSANDRO
Exploring short intramolecular interactions in alkylaromatic substrates
2016-01-01 Baggioli, Alberto; Cavallotti, CARLO ALESSANDRO; Famulari, Antonino
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