Basis-set extrapolation

• Influence of Oxygen Atoms and Ring Strain on the Low-Temperature Oxidation Pathways of 1,3-Dioxolane

  2023 The Journal of Physical Chemistry A article Chemical Engineering Advanced Combustion Engine Technologies

  6

  citations
• Pathway exploration in low-temperature oxidation of a new-generation bio-hybrid fuel 1,3-dioxane

  2022 Proceedings of the Combustion Institute article Chemical Engineering Advanced Combustion Engine Technologies Open access

  11

  citations
• Geometrical benchmarking and analysis of redox potentials of copper(I/ II ) guanidine‐quinoline complexes: Comparison of semi‐empirical tight‐binding and DFT methods and the challenge of describing the entatic state (part III )

  2022 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  13

  citations
• Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs

  2021 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  52

  citations
• Unimolecular reactions of the resonance-stabilized cyclopentadienyl radicals and their role in the polycyclic aromatic hydrocarbon formation

  2020 Proceedings of the Combustion Institute article Chemical Engineering Advanced Combustion Engine Technologies

  16

  citations
• The role of resonance-stabilized radical chain reactions in polycyclic aromatic hydrocarbon growth: Theoretical calculation and kinetic modeling

  2020 Proceedings of the Combustion Institute article Chemical Engineering Advanced Combustion Engine Technologies

  33

  citations
• Theoretical analysis and kinetic modeling of hydrogen abstraction and addition of 1,3-cyclopentadiene and associated reactions on the C5H7 potential energy surface

  2020 Combustion and Flame article Chemical Engineering Advanced Combustion Engine Technologies

  18

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

  2020 Physical Chemistry Chemical Physics article Chemical Engineering Advanced Combustion Engine Technologies

  49

  citations

8 results