Bholanath Maity, Ph.D.

Research Scientist

Research Scientist


Research Interests

  • Computational mechanistic study of chemical reaction of transition metal mediated catalysis and catalysis by nanocluster. Catalyst design using data-driven approaches and mechanistic understanding.

Selected Publications

  • Computational Study of the Mechanism and Selectivity in Ruthenium-Catalyzed Hydroamidation of Terminal Alkynes. B. Maity, L. J. Gooßen, D. Koley Chem. Sci. 6, 2532-2552, (2015).
  • A Multicomponent Synthesis of Stereodefined Vinylsulfones and Olefins via Synergistic Single Electron Transfer, Nickel Catalysis and Triplet Energy Transfer C. Zhu, H. Yue, B. Maity, I. Atodiresei, L. Cavallo, M. Rueping Nature Catal. 2, 678-687, (2019).
  • Evaluation of Experimental Alkali Metal Ion - Ligand Noncovalent Bond Strengths with DLPNO-CCSD(T) Method B. Maity, Y. Minenkov, L. Cavallo J. Chem. Phys. 151, 014301, (2019).
  • Mechanistic Insight into the Photoredox-Nickel-HAT Triple Catalyzed Arylation and Alkylation of α-Amino Csp3–H Bonds B. Maity, C. Zhu, H. Yue, L. Huang, M. Harb, Y. Minenkov, M. Rueping, L. Cavallo J. Am. Chem. Soc. 142, 16942-16952, (2020).
  • A Multivariate Linear Regression Approach to Predict Ethylene/1‐Olefins Copolymerization Statistics Promoted by Group 4 Catalysts B. Maity, Z. Cao, J. Kumawat, V. Gupta, L. Cavallo ACS Catal. 11, 4061-4070, (2021)
  • Mechanistic Understanding of Arylation vs Alkylation of Aliphatic Csp3–H Bonds by Decatungstate-Nickel Catalysis B. Maity, C. Zhu, M. Rueping, L. Cavallo. ACS Catal. 11, 13973-13982, (2021).


  • B.Sc., Chemistry Hons., VU, Medinipur, India, 2009
  • M.Sc., Chemistry, VU, Medinipur, India, 2011
  • Ph.D., Chemical Sciences, IISER kolkata, Mohanpur, India, 2017

Professional Profile

  • Since 2019: Research Scientist, KAUST, Thuwal, Saudi Arabia
  • 2017 - 2019: Post-Doctoral Fellow, KAUST, Thuwal, Saudi Arabia

KAUST Affiliations

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

Research Interests Keywords

Computational Catalysis Visible-Light Driven Reactions Data-driven Approaches