Ajitha John

Research Support

Research Specialist

Social Profile:

Research Interests

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