carlo cavallotti
carlo cavallotti
Professor of Principles of Chemical Engineering, Politecnico di Milano
Verified email at polimi.it
Title
Cited by
Year
Master equation lumping for multi-well potential energy surfaces: A bridge between ab initio based rate constant calculations and large kinetic mechanisms
LP Maffei, M Pelucchi, C Cavallotti, A Bertolino, T Faravelli
Chemical Engineering Journal 422, 129954, 2021
2021
An evolutionary, data-driven approach for mechanism optimization: theory and application to ammonia combustion
A Bertolino, M Fürst, A Stagni, A Frassoldati, M Pelucchi, C Cavallotti, ...
Combustion and Flame 229, 111366, 2021
12021
Marshaling the Resources of First Principles Theory and High Performance Computing to Predict the Chemistry of Combustion
S Klippenstein, S Elliott, A Copan, D Moberg, C Mulvihill, L Pratali Maffei, ...
Bulletin of the American Physical Society, 2021
2021
Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation
M Pelucchi, C Cavallotti, A Frassoldati, E Ranzi, P Glarborg, T Faravelli
International Journal of Chemical Kinetics 53 (3), 403-418, 2021
2021
Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis
SN Elliott, KB Moore III, AV Copan, M Keçeli, C Cavallotti, Y Georgievskii, ...
Proceedings of the Combustion Institute 38 (1), 375-384, 2021
12021
Theoretical kinetics analysis for ȮH radical addition to 1, 3-butadiene and application to model prediction
J Bai, C Cavallotti, CW Zhou
Combustion and Flame 221, 228-240, 2020
22020
Theoretical Study of the Extent of Intersystem Crossing in the O(3P) + C6H6 Reaction with Experimental Validation
C Cavallotti, C De Falco, L Pratali Maffei, A Caracciolo, G Vanuzzo, ...
The Journal of Physical Chemistry Letters 11 (22), 9621-9628, 2020
2020
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
C Puzzarini, Z Salta, N Tasinato, J Lupi, C Cavallotti, V Barone
Monthly Notices of the Royal Astronomical Society 496 (4), 4298-4310, 2020
62020
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System
J Lupi, C Puzzarini, C Cavallotti, V Barone
Journal of Chemical Theory and Computation 16 (8), 5090-5104, 2020
62020
Rate rules for the reactions of oxygen atoms with terminal alkenes
LP Maffei, C Cavallotti, A Caracciolo, N Balucani, P Casavecchia
Fuel 263, 116536, 2020
42020
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 …
L Pratali Maffei, T Faravelli, C Cavallotti, M Pelucchi
2020
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
V Barone, C Cavallotti, J Lupi, N Tasinato, Z Salta, C Puzzarini
2020
Electronic structure-based rate rules for Ḣ ipso addition–elimination reactions on mono-aromatic hydrocarbons with single and double OH/CH 3/OCH 3/CHO/C 2 H 5 substituents: a …
LP Maffei, T Faravelli, C Cavallotti, M Pelucchi
Physical Chemistry Chemical Physics 22 (36), 20368-20387, 2020
2020
An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia
A Stagni, C Cavallotti, S Arunthanayothin, Y Song, O Herbinet, ...
Reaction Chemistry & Engineering 5 (4), 696-711, 2020
242020
Theoretical study of sensitive reactions in phenol decomposition
LP Maffei, M Pelucchi, T Faravelli, C Cavallotti
Reaction Chemistry & Engineering 5 (3), 452-472, 2020
102020
Combined Experimental and Theoretical Studies of the O(3P) + 1-Butene Reaction Dynamics: Primary Products, Branching Fractions, and Role of Intersystem …
A Caracciolo, G Vanuzzo, N Balucani, D Stranges, P Casavecchia, ...
The Journal of Physical Chemistry A 123 (46), 9934-9956, 2019
72019
Thermochemistry for core combustion species: Automating with PACChem
S Elliott, M Keceli, A Copan, C Cavallotti, Y Georgievski, S Klippenstein, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Influence of His-195 on the nitrogenase FeMo-cofactor activity
C Cavallotti, D Moscatelli, S Carrà
2007 Cleantech Conference and Trade Show Cleantech 2007, 83-86, 2019
2019
Automating high-accuracy thermochemistry and kinetics for combustion
S Elliott, M Keceli, A Copan, C Cavallotti, Y Georgievski, H Schaefer, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Crossed molecular beams and theoretical studies of the O (3P)+ 1, 2-butadiene reaction: Dominant formation of propene+ CO and ethylidene+ ketene molecular channels
A Caracciolo, G Vanuzzo, N Balucani, D Stranges, S Tanteri, C Cavallotti, ...
Chinese Journal of Chemical Physics 32 (1), 113, 2019
32019
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