| Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study Q Mao, ACT Van Duin, KH Luo Carbon 121, 380-388, 2017 | 197 | 2017 |
| A new detailed kinetic model for surrogate fuels: C3MechV3. 3 S Dong, SW Wagnon, LP Maffei, G Kukkadapu, A Nobili, Q Mao, ... Applications in Energy and Combustion Science 9, 100043, 2022 | 59 | 2022 |
| Effects of moisture and salinity on methane adsorption in kerogen: a molecular simulation study J Zhou, Q Mao, KH Luo Energy & Fuels 33 (6), 5368-5376, 2019 | 47 | 2019 |
| Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation Q Mao, ACT Van Duin, KH Luo Proceedings of the Combustion Institute 36 (3), 4339-4346, 2017 | 44 | 2017 |
| Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics … M Feng, XZ Jiang, Q Mao, KH Luo, P Hellier Fuel 254, 115643, 2019 | 42 | 2019 |
| Role of ring-enlargement reactions in the formation of aromatic hydrocarbons M Baroncelli, Q Mao, S Galle, N Hansen, H Pitsch Physical Chemistry Chemical Physics 22 (8), 4699-4714, 2020 | 40 | 2020 |
| Dimerization of polycyclic aromatic hydrocarbon molecules and radicals under flame conditions Q Mao, D Hou, KH Luo, X You The Journal of Physical Chemistry A 122 (44), 8701-8708, 2018 | 38 | 2018 |
| Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons Q Mao, Y Ren, KH Luo, ACT Van Duin The Journal of Chemical Physics 147 (24), 2017 | 38 | 2017 |
| Fundamental study on mechanisms of thermal decomposition and oxidation of aluminum hydride M Feng, H Li, Q Mao, KH Luo, P Hellier The Journal of Physical Chemistry C 123 (40), 24436-24445, 2019 | 35 | 2019 |
| Sintering-induced phase transformation of nanoparticles: A molecular dynamics study Q Mao, Y Ren, KH Luo, S Li The Journal of Physical Chemistry C 119 (51), 28631-28639, 2015 | 32 | 2015 |
| Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems Q Mao, M Feng, XZ Jiang, Y Ren, KH Luo, ACT van Duin Progress in Energy and Combustion Science 97, 101084, 2023 | 31 | 2023 |
| The role of resonance-stabilized radical chain reactions in polycyclic aromatic hydrocarbon growth: Theoretical calculation and kinetic modeling Q Mao, L Cai, R Langer, H Pitsch Proceedings of the Combustion Institute 38 (1), 1459-1466, 2021 | 28 | 2021 |
| Trace metal assisted polycyclic aromatic hydrocarbons fragmentation, growth and soot nucleation Q Mao, KH Luo Proceedings of the Combustion Institute 37 (1), 1023-1030, 2019 | 24 | 2019 |
| Amorphous-to-Crystalline Transition during Sintering of Nascent TiO2 Nanoparticles in Gas-Phase Synthesis: A Molecular Dynamics Study Y Ren, Y Zhang, Q Mao, H Pitsch The Journal of Physical Chemistry C 124 (50), 27763-27771, 2020 | 19 | 2020 |
| The oxidation mechanism investigation of benzene catalyzed by palladium nanoparticle: A ReaxFF molecular dynamics M Wei, S Wu, Q Mao, Y Wang, G Guo, D Zhang Fuel 275, 117989, 2020 | 19 | 2020 |
| Theoretical analysis and kinetic modeling of hydrogen abstraction and addition of 1, 3-cyclopentadiene and associated reactions on the C5H7 potential energy surface Q Mao, L Cai, H Pitsch Combustion and Flame 222, 423-433, 2020 | 16 | 2020 |
| Evaluation of the effect of nickel clusters on the formation of incipient soot particles from polycyclic aromatic hydrocarbons via ReaxFF molecular dynamics simulations S Shabnam, Q Mao, ACT Van Duin, KH Luo Physical Chemistry Chemical Physics 21 (19), 9865-9875, 2019 | 15 | 2019 |
| Energy transfer in intermolecular collisions of polycyclic aromatic hydrocarbons with bath gases He and Ar H Wang, K Wen, X You, Q Mao, KH Luo, MJ Pilling, SH Robertson The Journal of Chemical Physics 151 (4), 2019 | 14 | 2019 |
| Unimolecular reactions of the resonance-stabilized cyclopentadienyl radicals and their role in the polycyclic aromatic hydrocarbon formation Q Mao, C Huang, M Baroncelli, L Shen, L Cai, K Leonhard, H Pitsch Proceedings of the Combustion Institute 38 (1), 729-737, 2021 | 13 | 2021 |
| Atomistic insights into the dynamics of binary collisions between gaseous molecules and polycyclic aromatic hydrocarbon dimers Q Mao, J Zhou, KH Luo, ACT Van Duin Physical Chemistry Chemical Physics 21 (7), 3849-3856, 2019 | 13 | 2019 |
K H LuoProfessor of Energy Systems, Departmet of Mechanical Engineering, University College London, LondonVerified email at ucl.ac.uk
