New theoretical insights into the reaction kinetics of toluene and hydroxyl radicals

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Phys. Chem. Chem. Phys., 2020, 22, 22279
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Detailed kinetics of substituted phenolic species in pyrolysis bio-oils

Matteo Pelucchi, Carlo Cavallotti, Alberto Cuoci, Tiziano Faravelli, Alessio Frassoldati and Eliseo Ranzi

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Role of ring-enlargement reactions in the formation of aromatic hydrocarbons

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Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method

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Crossed molecular beam experiments and theoretical simulations on the multichannel reaction of toluene with atomic oxygen

Nadia Balucani, Gianmarco Vanuzzo, Pedro Recio, Adriana Caracciolo, Marzio Rosi, Carlo Cavallotti, Alberto Baggioli, Andrea Della Libera and Piergiorgio Casavecchia

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Electronic structure-based rate rules for Ḣ ipso addition–elimination reactions on mono-aromatic hydrocarbons with single and double OH/CH3/OCH3/CHO/C2H5 substituents: a systematic theoretical investigation

Luna Pratali Maffei, Tiziano Faravelli, Carlo Cavallotti and Matteo Pelucchi

Phys. Chem. Chem. Phys., 2020, 22, 20368
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Theoretical study of sensitive reactions in phenol decomposition

Luna Pratali Maffei, Matteo Pelucchi, Tiziano Faravelli and Carlo Cavallotti

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Degradation of toluene via DBD: Detailed kinetic reaction mechanism

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Journal of Environmental Chemical Engineering, 2025, 13, 114977
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Investigating the aging mechanism of asphaltene and its dependence on environmental factors through AIMD simulations and DFT calculations

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Science of The Total Environment, 2021, 795, 148897
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Investigating the bio-rejuvenator effects on aged asphalt through exploring molecular evolution and chemical transformation of asphalt components during oxidative aging and regeneration

Dongliang Hu, Xingyu Gu, Qiao Dong, Lei Lyu, Bingyan Cui and Jianzhong Pei

Journal of Cleaner Production, 2021, 329, 129711
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A mid-IR laser absorption diagnostic for measuring formaldehyde at high pressures and its demonstration in shock tubes

Pujan Biswas, Rishav Choudhary, Alka Panda, David F. Davidson and Ronald K. Hanson

Combustion and Flame, 2022, 245, 112366
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Experimental and modeling study of benzaldehyde oxidation

Sylvain Namysl, Matteo Pelucchi, L. Pratali Maffei, Olivier Herbinet, Alessandro Stagni, Tiziano Faravelli and Frédérique Battin-Leclerc

Combustion and Flame, 2020, 211, 124
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Effects of dimethyl ether and ethanol additions on soot transition in ethylene counterflow diffusion flames

LinGe Guo, YaoYao Ying, Chen Chen, Xuan Zhao and Dong Liu

Sci. China Technol. Sci., 2024, 67, 1094
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Revisit the benzene oxidation at elevated pressure

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Combustion and Flame, 2024, 265, 113469
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Reaction kinetic modelling of tar cracking in a non-thermal plasma reactor: Model evaluation and reaction mechanism investigation

Eric Sanjaya, Gustavo Fimbres Weihs, Norhuda Abdul Manaf and Ali Abbas

Chemical Engineering Journal, 2024, 479, 147649
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Relative reactivity of methyl anisole isomers: An experimental and kinetic modelling study

Karl Alexander Heufer, Rene Daniel Büttgen, Luna Pratali Maffei and Matteo Pelucchi

Combustion and Flame, 2024, 266, 113533
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A Theoretical Study of H-Abstractions of Benzaldehyde by H, O3(P), 3O2, OH, HO2, and CH3 Radicals: Ab Initio Rate Coefficients and Their Uncertainty Quantification

Hao Zhao, Yingjia Zhang, Qian Zhao, Yang Li and Zuohua Huang

J. Phys. Chem. A, 2022, 126, 7523
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Laminar Burning Velocities of Ammonia/n-Heptane/Air Mixtures at Pressures up to 1.0 MPa

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Energy Fuels, 2024, 38, 16896
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Development of a chemical kinetic mechanism for ammonia/macromolecular hydrocarbon combustion

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A comprehensive experimental and kinetic modeling study of p-cymene oxidation

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Theoretical correction on the existing understanding for hydroper-oxymethyl formate dissociation in DME low temperature oxidation

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Combustion and Flame, 2022, 241, 112065
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Soot inception: Carbonaceous nanoparticle formation in flames

Jacob W. Martin, Maurin Salamanca and Markus Kraft

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Structure of Premixed n-Heptane/Oxygen/Argon Flames at 2–6 atm: A Mass Spectrometric and Numerical Study

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Predicting octane number from species profiles: A deep learning model

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Efficient toluene degradation using Bacillus subtilis biofilm-supported Mn–Ce/zeolite catalysts

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From electronic structure to combustion model application for acrolein chemistry Part Ⅱ: Acrolein + HȮ2 reactions and the development of acrolein sub-mechanism

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Developing chemical kinetic models for thermochemical applications

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Experimental and numerical investigation on effect of butanol isomers additions in iso-octane sooting transition chemistry

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An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

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Energies, 2021, 14, 6808
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Experimentally and theoretically via high quality density function theory modelling technique and nonlinear optical analyses of 2,6-Dimethoxy-4-hydroxybenzaldehyde

K. Parimala and S. Manimegalai

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OH-Initiated Reactions of para-Coumaryl Alcohol Relevant to the Lignin Pyrolysis. Part III. Kinetics of H-Abstraction by H, OH, and CH3 Radicals

Jason M. Hudzik, Joseph W. Bozzelli, Rubik Asatryan and Eli Ruckenstein

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Factors Controlling Diastereoselectivity and Reactivity in the Catalytic Aerobic Carbooxygenation of (E)‐2‐Fluoro‐3‐aryl‐allyl Nitroacetates

Yanzong Lyu, Florian Pünner, Mai Akakabe, Yoshihiro Sohtome and Mikiko Sodeoka

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Tuning Energy Landscapes: Sequential Uphill and Downhill Pathways for Tetrasubstituted Carbon Construction

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Synlett, 2025
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EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions

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A new era for combustion research

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Chemical kinetics study of 1,3-butadiene + HȮ2; implications for combustion modeling and simulation

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Radiation Chemistry-Based Molecule Grafting: A Fast Track to Diamond-Based Hybrid Sensors

Christian Laube, Izabella Zwanck, Marc Hanisch, Lutz Langguth, Robert Staacke, Robert Konieczny, Andrea Prager, Jan Griebel, Stefan Zahn and Wolfgang Knolle

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Reduction of dinitrotoluene by hydrated electrons generated from UV irradiation of toluene in wastewater: Towards cleaner production

Abbas Akbari, Mohsen Sadani, Alireza Sedighizadeh, Asieh Sedghi, Mehdi Khajeh, Mohsen Mahmoudi, Amin Bagheri, Fahimeh Teimouri and Jamshid Behin

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An experimental auto-ignition and kinetic modelling study of binary and ternary cyclopentane/toluene/diisobutylene/iso-octane mixtures

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Proceedings of the Combustion Institute, 2023, 39, 4959
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Experimental and kinetic modelling study on the laminar burning velocities of ultra-lean methanol and ethanol flames at atmospheric pressure

Xinlu Han, Xiuxia Zhang, Yunxi Shi and Kang Pan

Combustion and Flame, 2025, 278, 114228
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Kinetics of the hydrogen abstraction alkane + O2 → alkyl + HO2 reaction class: an application of the reaction class transition state theory

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Radical‐Pair Formation in Hydrocarbon (Aut)Oxidation

Lakshmanan Sandhiya and Hendrik Zipse

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An improved manifold-projection trajectory based method for chemical kinetic mechanism reduction

Yuqiang Li, Shoulong Lin, Xueming Zhou and Gang Wu

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Volatile species and polycyclic aromatic hydrocarbons upon thermal (oxidative) decomposition of lignocellulosic biomass: The insightful case of reconstituted cast-leaf tobacco

Francesca Cerciello, Carmela Russo, Osvalda Senneca, Renata Migliaccio, Maria Maddalena Oliano and Barbara Apicella

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Are natural-based isothiocyanate derivatives alternative antioxidant additives used in petrochemical products?

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Infrared Spectroscopic Study of Perfluorobenzyl Peroxyl Radical and Its UV Photolysis Products in An Argon Matrix

Esfir G. Baskir and Valentin D. Gvozdev

J. Phys. Chem. A, 2025, 129, 6788
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Isopropanol dehydration reaction rate kinetics measurement using H2O time histories

Sean P. Cooper, Clayton R. Mulvihill, Olivier Mathieu and Eric L. Petersen

Int J of Chemical Kinetics, 2021, 53, 536
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A new detailed kinetic model for surrogate fuels: C3MechV3.3

Shijun Dong, Scott W. Wagnon, Luna Pratali Maffei, Goutham Kukkadapu, Andrea Nobili, Qian Mao, Matteo Pelucchi, Liming Cai, Kuiwen Zhang, Mandhapati Raju, Tanusree Chatterjee, William J. Pitz, Tiziano Faravelli, Heinz Pitsch, Peter Kelly Senecal and Henry J. Curran

Applications in Energy and Combustion Science, 2022, 9, 100043
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Unraveling oxidative aging behavior of asphaltenes using ab initio molecular dynamics and static density functional theory

Dongliang Hu, Xingyu Gu, Lei Lyu, Guoliang Wang and Bingyan Cui

Construction and Building Materials, 2022, 318, 126032
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Rate constants for H-atom abstraction reactions from mono-aromatic hydrocarbons by H, CH3, OH and 3O2: A systematic theoretical investigation

Luna Pratali Maffei, Matteo Pelucchi, René D. Büttgen, Karl A. Heufer, Tiziano Faravelli and Carlo Cavallotti

Combustion and Flame, 2023, 257, 112421
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Towards characterizing the effect of sustainable gasoline additives on the low-T reactivity of n-heptane using CO speciation in a shock tube

Pujan Biswas, Vivek Boddapati and Ronald K. Hanson

Proceedings of the Combustion Institute, 2024, 40, 105484
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Magnetic visible-light activated photocatalyst CuFe2O4/Bi2WO6/mpg-C3N4 for the treatment of natural organic matter

Hai Bang Truong, Bui The Huy, Yong-Ill Lee, Hien Thi Nguyen, Jinwoo Cho and Jin Hur

Chemical Engineering Journal, 2023, 453, 139777
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PAH formation in the pyrolysis of benzene and dimethyl ether mixtures behind shock waves

Alexander Drakon, Alexander Eremin, Mayya Korshunova and Ekaterina Mikheyeva

Combustion and Flame, 2021, 232, 111548
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Laser induced aerosol formation mediated by resonant excitation of volatile organic compounds

V. Shumakova, E. Schubert, T. Balčiūnas, M. Matthews, S. Ališauskas, D. Mongin, A. Pugžlys, J. Kasparian, A. Baltuška and J.-P. Wolf

Optica, 2021, 8, 1256
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Using floating photocatalyst mpg-C3N4/expanded perlite to treat natural organic matter under visible light

Hai Bang Truong, Iqra Rabani, Bui The Huy, Nhu Hoa Thi Tran and Jin Hur

Chemical Engineering Journal, 2023, 466, 143178
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A detailed kinetic model for aromatics formation from small hydrocarbon and gasoline surrogate fuel combustion

Raymond Langer, Qian Mao and Heinz Pitsch

Combustion and Flame, 2023, 258, 112574
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Theoretical mechanism behind the higher efficiency of O than OH radicals in polypropylene surface modification: a molecular dynamics study

Hao Du, Masahiro Sato, Atsushi Komuro and Ryo Ono

Plasma Sources Sci. Technol., 2024, 33, 025009
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Experimental and kinetic modelling study on the laminar burning velocities of ultra-lean n-heptane flames at atmospheric pressure

Xinlu Han, Wubin Weng, Yong He, Zhihua Wang and Alexander A. Konnov

Combustion and Flame, 2024, 268, 113613
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Reaction of OH with Aliphatic and Aromatic Isocyanates

Oliver Welz, Mark Pfeifle, Patrick M. Plehiers, Rebecca Sure and Peter Deglmann

J. Phys. Chem. A, 2022, 126, 9333
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Laminar burning velocities of ultra-lean iso-octane flames at atmospheric pressure: A comparative study with n-heptane flames

Xinlu Han, Kaidi Wan, Maoqi Lu, Dingkun Yuan and Zhongqian Ling

Combustion and Flame, 2025, 280, 114358
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Combustion chemistry of aromatic hydrocarbons

Hanfeng Jin, Wenhao Yuan, Wei Li, Jiuzhong Yang, Zhongyue Zhou, Long Zhao, Yuyang Li and Fei Qi

Progress in Energy and Combustion Science, 2023, 96, 101076
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Experimental and numerical study on sooting transition process in iso-octane counterflow diffusion flames: Diagnostics and combustion chemistry

Xuan Zhao, Lei Xu, Chen Chen, Mingfei Chen, Yaoyao Ying and Dong Liu

Journal of the Energy Institute, 2021, 98, 282
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Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The “Hidden” Routes to Cresols and Benzaldehyde

Zoi Salta, Agnie M. Kosmas, Marc E. Segovia, Martina Kieninger, Nicola Tasinato, Vincenzo Barone and Oscar N. Ventura

J. Phys. Chem. A, 2020, 124, 5917
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Oxygen effects on soot formation in H2/n-heptane counterflow flames

Andrea Nobili, Dongsheng Zheng, Matteo Pelucchi, Alberto Cuoci, Alessio Frassoldati, Xin Hui and Tiziano Faravelli

Combustion and Flame, 2023, 253, 112821
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Numerical prediction of research octane numbers via a quasi-dimensional two-zone cylinder model

Samuel Schlichting, Torsten Methling, Patrick Oßwald, Julia Zinsmeister, Uwe Riedel and Markus Köhler

Applications in Energy and Combustion Science, 2022, 11, 100079
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Development of interference-free rotational and vibrational thermometry for studies on shock-heated thermochemical non-equilibrium CO

Dong He, Ting Si, Fei Li and Xisheng Luo

Meas. Sci. Technol., 2023, 34, 125502
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An experimental and kinetic modeling study of the ignition delay and heat release characteristics of a five component gasoline surrogate and its blends with iso‐butanol within a rapid compression machine

Christian Michelbach and Alison Tomlin

Int J of Chemical Kinetics, 2021, 53, 787
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The influence of ammonia on the laminar burning velocities of methylcyclohexane and toluene: An experimental and kinetic modeling study

Marco Lubrano Lavadera, Matteo Pelucchi and Alexander A. Konnov

Combustion and Flame, 2022, 237, 111839
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Interference-free laser-based temperature and CO-concentration measurements for shock-heated isooctane and isooctane/ethanol blends

Dong He, Ting Si, Mustapha Fikri and Xisheng Luo

Meas. Sci. Technol., 2024, 35, 015502
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Pressure-dependent kinetics on benzoyl radical + O2 and its implications for low temperature oxidation of benzaldehyde

Qian Zhao, Yingjia Zhang, Feng Zhang and Zuohua Huang

Combustion and Flame, 2020, 214, 139
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Mechanism of Formation and Decomposition of C6H5(O2•)C(OH)C6H4OH

Gregory A. Poskrebyshev

ChemistrySelect, 2025, 10
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Reaction mechanism of toluene decomposition in non-thermal plasma: How does it compare with benzene?

Yuting Liang, Yingying Xue, Dongxu Fang, Ting Tan, Zhi Jiang, Wenfeng Shangguan, Jiuzhong Yang and Yang Pan

Fundamental Research, 2024, 4, 1100
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Mechanism of formation of p-benzylenephenol peroxide radical (p-PhC(O2•)HPhOH)

Gregory A. Poskrebyshev

J Mol Model, 2024, 30
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Experimental and kinetic modeling study of α-methylnaphthalene laminar flame speeds

Andrea Nobili, Luna Pratali Maffei, Matteo Pelucchi, Marco Mehl, Alessio Frassoldati, Andrea Comandini and Nabiha Chaumeix

Proceedings of the Combustion Institute, 2023, 39, 243
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Experimental and numerical studies on the thermal nonequilibrium behaviors of CO with Ar, He, and H2

Dong He, Qizhen Hong, Fei Li, Quanhua Sun, Ting Si and Xisheng Luo

The Journal of Chemical Physics, 2023, 159
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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

Andrea Nobili, Alberto Cuoci, Warumporn Pejpichestakul, Matteo Pelucchi, Carlo Cavallotti and Tiziano Faravelli

Combustion and Flame, 2022, 243, 112073
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Molecular weight growth by the phenyl + cyclopentadienyl reaction: Well-skipping, ring-opening, and dissociation

David E. Couch, Ahren W. Jasper, Goutham Kukkadapu, Myrsini M. San Marchi, Angie J. Zhang, Craig A. Taatjes and Nils Hansen

Combustion and Flame, 2023, 257, 112439
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An experimental and kinetic modeling study on the high-temperature ignition and pyrolysis characteristics of cyclohexylamine

Jinhu Liang, Chen Zhao, Ziwen Zhao, Xinhui Wang, Ming-Xu Jia, Quan-De Wang, Yang Zhang and Fengqi Zhao

Combustion and Flame, 2023, 252, 112769
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A review of biomass gasification modelling

Sahar Safarian, Rúnar Unnþórsson and Christiaan Richter

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Sooting transition chemistry for iso-octane/n-butanol counterflow diffusion flames

Xuan Zhao, Dandan Qi, Kaixuan Yang, Chen Chen, Lei Xu, Yaoyao Ying, Tianjiao Li and Dong Liu

Journal of the Energy Institute, 2022, 105, 141
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Characterizing Atmospheric Oxidation and Cloud Condensation Nuclei Activity of Polystyrene Nanoplastic Particles

Sahir Gagan, Alana J. Dodero, Miska Olin, Ruizhe Liu, Zezhen Cheng, Sining Niu, Yeaseul Kim, Andrew T. Lambe, Yuzhi Chen, Swarup China and Yue Zhang

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Soot formation from n-heptane counterflow diffusion flames: Two-dimensional and oxygen effects

Dongsheng Zheng, Andrea Nobili, Alberto Cuoci, Matteo Pelucchi, Xin Hui and Tiziano Faravelli

Combustion and Flame, 2023, 258, 112441
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Theoretical Prediction of the Reaction Probabilities of H, O, and OH Radicals on the Polypropylene Surface

Hao Du, Masahiro Sato, Atsushi Komuro and Ryo Ono

J. Phys. Chem. A, 2024, 128, 1041
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Kinetics of the Toluene Reaction with OH Radical

Rui Ming Zhang, Donald G. Truhlar and Xuefei Xu

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Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH

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Catalytic Aerobic Carbooxygenation for the Construction of Vicinal Tetrasubstituted Centers: Application to the Synthesis of Hexasubstituted γ‐Lactones

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Kinetics of the Hydrogen Abstraction PAH + •OH → PAH Radical + H2O Reaction Class: An Application of the Reaction Class Transition State Theory (RC-TST) and Structure–Activity Relationship (SAR)

Maciej Baradyn and Artur Ratkiewicz

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π-Diradical Aromatic Soot Precursors in Flames

Jacob W. Martin, Laura Pascazio, Angiras Menon, Jethro Akroyd, Katharina Kaiser, Fabian Schulz, Mario Commodo, Andrea D’Anna, Leo Gross and Markus Kraft

J. Am. Chem. Soc., 2021, 143, 12212
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Experimental investigation and kinetic analysis of ammonia addition on the laminar flame speed of toluene and α-methylnaphthalene

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Combustion and Flame, 2025, 274, 114041
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Multiwavelength Speciation in Pyrolysis of n-Pentane and Experimental Determination of the Rate Coefficient of nC5H12 = nC3H7 + C2H5 in a Shock Tube

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Combustion and Flame, 2019, 199, 96
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J. Phys. Chem. A, 2019, 123, 4104
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Combustion and Flame, 2025, 277, 114176
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J. Phys. Chem. A, 2024, 128, 10620
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J. Phys. Chem. Lett., 2022, 13, 3740
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Combustion and Flame, 2022, 243, 112072
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Angew Chem Int Ed, 2024, 63
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Energies, 2020, 13, 4923
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Journal of Sulfur Chemistry, 2020, 41, 616
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