Ajitha John

Research Support

Research Specialist

Research Interest

Theoretical studies of various organic and inorganic reactions and their stereo electronic properties, Structural analysis of molecules, and excited state calculations.

Selected Publications

  • Unified Mechanistic Concept of the Copper-Catalyzed and Amide-Oxazoline-Directed C(sp2)–H Bond Functionalization. LP Xu, BE Haines, MJ Ajitha, JQ Yu, DG Musaev. ACS Catalysis 11 (20), 12620-12631  (2021)
  • Unveiling the role of base and additive in the ullmann-type of arene-aryl C–C coupling reaction. MJ Ajitha, F Pary, TL Nelson, DG Musaev. ACS Catalysis 8 (6), 4829-4837  (2018)
  • Non-classical C–H··· X hydrogen bonding and its role in asymmetric organocatalysis. MJ Ajitha, KW Huang. Synthesis, 48 (20), 3449-3458  (2016)
  • Hydrogen-bond-assisted controlled C–H functionalization via adaptive recognition of a purine directing group. HJ Kim, MJ Ajitha, Y Lee, J Ryu, J Kim, Y Lee, Y Jung, S Chang. Journal of the American Chemical Society,  136 (3), 1132-1140  (2014
  • Hydrogen-bond-assisted controlled C–H functionalization via adaptive recognition of a purine directing group. HJ Kim, MJ Ajitha, Y Lee, J Ryu, J Kim, Y Lee, Y Jung, S Chang. Journal of the American Chemical Society,  136 (3), 1132-1140  (2014).

KAUST Affiliations

  • KAUST Catalysis Center (KCC)
  • Division of Physical Science and Engineering (PSE)

Research Interests Keywords

Molecular interactions Reaction mechanism QSAR DFT Molecular dynamics