1 results match your criteria: "P. R. China and The Peac Institute of Multiscale Sciences[Affiliation]"
Benchmarking dual-level MS-Tor and DLPNO-CCSD(T) methods for H-abstraction from methyl pentanoate by an OH radical.
Phys Chem Chem Phys
October 2019
Key Laboratory of Advanced Technologies of Materials, Ministry of Education, Southwest Jiaotong University, Chengdu, Sichuan 610031, P. R. China. and Institute of Material Dynamics, Southwest Jiaotong University, Chengdu, Sichuan 610031, P. R. China and The Peac Institute of Multiscale Sciences, Chengdu, Sichuan 610031, P. R. China.
Methyl pentanoate (MP) was recently proposed as a potential biodiesel surrogate due to its negative temperature coefficient region. To provide a basis for constructing an accurate mechanism, chemical kinetics of H-abstraction from MP by an OH radical are investigated theoretically at 200-2000 K. M06-2X/cc-pVTZ is applied for geometry optimizations and frequency calculations.
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