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Mostrati risultati da 1 a 50 di 188
Titolo Data di pubblicazione Autori File
H-abstractions by O2, NO2, NH2, and HO2 from H2NO: Theoretical study and implications for ammonia low-temperature kinetics 1-gen-2023 Stagni A.Cavallotti C.
Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps 1-gen-2023 Cavallotti, Carlo +
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 1-gen-2023 Cavallotti, Carlo +
On the decomposition mechanism of propanal: rate constants evaluation and kinetic simulations 1-gen-2023 Della Libera, AndreaDi Teodoro, MaristellaPelucchi, MatteoCavallotti, Carlo
Investigation of Methylcyclopentadiene Reactivity: Abstraction Reactions and Methylcyclopentadienyl Radical Unimolecular Decomposition 1-gen-2023 Hanamirian, BurakDella Libera, AndreaPratali Maffei, LunaCavallotti, Carlo
Theoretical kinetics of HO2 + C5H5: A missing piece in cyclopentadienyl radical oxidation reactions 1-gen-2022 Pratali Maffei L.Pelucchi M.Faravelli T.Cavallotti C.
Rate constants for H-atom abstraction reactions from mono-aromatic hydrocarbons by H, CH3, OH and 3O2: A systematic theoretical investigation 1-gen-2022 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 1-gen-2022 Nobili A.Cuoci A.Pejpichestakul W.Pelucchi M.Cavallotti C.Faravelli T.
Intersystem crossing in the entrance channel of the reaction of O(3P) with pyridine 1-gen-2022 Baggioli, AlbertoCavallotti, Carlo +
Modeling soot particles as stable radicals: a chemical kinetic study on formation and oxidation. Part II. Soot oxidation in flow reactors and laminar flames 1-gen-2022 Andrea NobiliWarumporn PejpichestakulMatteo PelucchiAlberto CuociCarlo CavallottiTiziano Faravelli
Crossed-beam and theoretical studies of multichannel nonadiabatic reactions: branching fractions and role of intersystem crossing for O(3P) + 1,3-butadiene 1-gen-2022 Cavallotti, CDella Libera, A +
Automation of chemical kinetics: Status and challenges 1-gen-2022 Cavallotti C.
Formation Routes of CO from O(1D)+Toluene: A Computational Study 1-gen-2022 Cavallotti C. +
On the radical behavior of large polycyclic aromatic hydrocarbons in soot formation and oxidation 1-gen-2022 Nobili A.Pratali Maffei L.Baggioli A.Pelucchi M.Cuoci A.Cavallotti C.Faravelli T.
Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis 1-gen-2021 Cavallotti C. +
Master equation lumping for multi-well potential energy surfaces: A bridge between ab initio based rate constant calculations and large kinetic mechanisms 1-gen-2021 Pratali Maffei L.Pelucchi M.Cavallotti C.Bertolino A.Faravelli T.
Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation 1-gen-2021 Pelucchi M.Cavallotti C.Frassoldati A.Ranzi E.Faravelli T. +
A Computational Study on the Attack of Nitrogen and Oxygen Atoms to Toluene 1-gen-2021 Cavallotti C. +
Crossed-Beam and Theoretical Studies of the O(3P,1D) + Benzene Reactions: Primary Products, Branching Fractions, and Role of Intersystem Crossing 1-gen-2021 de Falco C.Baggioli A.Cavallotti C. +
An evolutionary, data-driven approach for mechanism optimization: theory and application to ammonia combustion 1-gen-2021 Bertolino A.Stagni A.Frassoldati A.Pelucchi M.Cavallotti C.Faravelli T. +
Theoretical kinetics analysis for ȮH radical addition to 1,3-butadiene and application to model prediction 1-gen-2020 Cavallotti, Carlo +
Theoretical Study of the Extent of Intersystem Crossing in the O(3P) + C6H6 Reaction with Experimental Validation 1-gen-2020 Cavallotti, CarloDe Falco, CarloPratali Maffei, Luna +
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System 1-gen-2020 Cavallotti, Carlo +
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 1-gen-2020 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 1-gen-2020 Cavallotti, Carlo +
Theoretical study of sensitive reactions in phenol decomposition 1-gen-2020 Pratali Maffei L.Pelucchi M.Faravelli T.Cavallotti C.
An experimental, theoretical and kinetic-modeling study of the gas-phase oxidation of ammonia 1-gen-2020 Stagni A.Cavallotti C.Faravelli T. +
Theoretical and kinetic modelling study of the oxidation of oxygenated aromatic hydrocarbons: reaction classes and rate rules 1-gen-2019 L. Pratali MaffeiW. PejpichestakulM. PelucchiC. CavallottiA. FrassoldatiT. Faravelli +
Theoretical and kinetic modelling study of phenol and phenoxy radical decomposition to CO and C5H6/C5H5 in pyrolysis conditions 1-gen-2019 Luna Pratali MaffeiMatteo PelucchiTiziano FaravelliCarlo Cavallotti
EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants-A Code for Automatically Predicting the Thermal Kinetics of Reactions 1-gen-2019 Cavallotti, C.Pelucchi, M. +
Analysis of acetic acid gas phase reactivity: Rate constant estimation and kinetic simulations 1-gen-2019 Cavallotti, CarloPelucchi, MatteoFrassoldati, Alessio
Ab initio kinetics for pyrolysis and combustion systems 1-gen-2019 Cavallotti C. +
Rate rules for the reactions of oxygen atoms with terminal alkenes 1-gen-2019 Pratali Maffei L.Cavallotti C. +
Crossed Molecular Beams and Theoretical Studies of the O(~3P)+ 1,2-Butadiene Reaction: Dominant Formation of Propene+CO and Ethylidene+Ketene Molecular Channels 1-gen-2019 Carlo Cavallotti +
Detailed kinetics of substituted phenolic species in pyrolysis bio-oils 1-gen-2019 Pelucchi M.Cavallotti C.Cuoci A.Faravelli T.Frassoldati A.Ranzi E.
Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics 1-gen-2019 Cavallotti, CarloPelucchi, Matteo +
Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate 1-gen-2019 Cavallotti, CarloMehl, Marco +
Combined Experimental and Theoretical Studies of the O(3P) + 1-Butene Reaction Dynamics: Primary Products, Branching Fractions, and Role of Intersystem Crossing 1-gen-2019 Pratali Maffei L.Cavallotti C. +
Thermodynamic analysis of the degradation of polyethylene subjected to internal partial discharges 1-gen-2018 Leon-Garzon, Andres R.Dotelli, GiovanniBarbieri, LucaCavallotti, Carlo +
H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation 1-gen-2018 Pelucchi, M.Cavallotti, C.Faravelli, T. +
Molecular dynamics simulation of metallic impurity diffusion in liquid lead-bismuth eutectic (LBE) 1-gen-2018 Cavallotti, CarloRaos, Guido +
Detailed kinetics of pyrolysis and combustion of catechol and guaiacol, as reference components of bio-Oil from biomass 1-gen-2018 Cavallotti, CarloCuoci, AlbertoFaravelli, TizianoFrassoldati, AlessioPelucchi, MatteoRanzi, Eliseo
Molecular insight into protein binding orientations and interaction modes on hydrophobic charge-induction resin 1-gen-2017 Cavallotti, Carlo +
Observation of H displacement and H2elimination channels in the reaction of O(3P) with 1-butene from crossed beams and theoretical studies 1-gen-2017 Cavallotti, Carlo +
Molecular modeling of the interaction of protein L with antibodies 1-gen-2017 Paloni, MatteoCavallotti, Carlo
Molecular Dynamics Simulation on Physical Properties of Liquid Lead, Bismuth and Lead-bismuth Eutectic (LBE) 1-gen-2016 RAOS, GUIDOCAVALLOTTI, CARLO ALESSANDRO +
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 1-gen-2016 GIMONDI, ILARIACAVALLOTTI, CARLO ALESSANDRO +
Isomer-Specific Chemistry in the Propyne and Allene Reactions with Oxygen Atoms: CH3CH + CO versus CH2CH2 + CO Products 1-gen-2016 GIMONDI, ILARIACAVALLOTTI, CARLO ALESSANDRO +
Relative Reactivity of Oxygenated Fuels: Alcohols, Aldehydes, Ketones, and Methyl Esters 1-gen-2016 PELUCCHI, MATTEOCAVALLOTTI, CARLO ALESSANDRORANZI, ELISEO MARIAFRASSOLDATI, ALESSIOFARAVELLI, TIZIANO
Kinetic analysis of gan-movpe via thickness profiles in the gas flow direction with systematically varied growth conditions 1-gen-2016 RAVASIO, STEFANO VALERIOCAVALLOTTI, CARLO ALESSANDRO +
Mostrati risultati da 1 a 50 di 188
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