Busra Dereli, PhD

Postdoctoral Fellows

​Postdoctoral Fellow


Research Interests

​My research interests involve providing a computational support to the development of new catalysts by:

  • Electronic structure characterization of complex molecular systems to rationalize the reactivity and new catalyst design.

  • In-depth understanding of proton-coupled electron transfer reactions that play a central role in electrocatalysis.

  • Quantum mechanical analysis of quantitative structure-activity relationship using steric and electronic descriptors to screen novel catalyst architectures.

Selected Publications

  • Extension of Surface Organometallic Chemistry to Metal–Organic Frameworks: Development of a Well-Defined Single Sit... 
    Zeynabou Thiam, Edy Abou-Hamad, Busra Dereli, Lingmei Liu, Abdul-Hamid Emwas, Rafia Ahmad,...
    J. Am. Chem. Soc., 142, 39, 16690-16703, (2020)
  • Density Functional Modeling of Ligand Effects on Electronic Structure and C–H Bond Activation Activity of Copper(II... 
    Büsra Dereli, Mohammad R. Momeni, and Christopher J. Cramer
    Inorg. Chem. 57, 16, 98079813, (2018)
  • Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory 
    Büsra Dereli, Manuel A. Ortuño, Christopher J. Cramer
    ChemPhysChem 19,959 966, (2018)
  • Selective Decarbonylation of Fatty Acid Esters to Linear α-Olefins 
    Alex John, Büsra Dereli, Manuel A. Ortuño, Hillis E. Johnson, Marc A. Hillmyer, Christophe...
    Organometallics 36, 15, 29562964, (2017)
  • Perturbing the Copper(III)–Hydroxide Unit through Ligand Structural Variation 
    Debanjan Dhar, Gereon M. Yee, Andrew D. Spaeth, David W. Boyce, Hongtu Zhang, Büsra Dereli...
     J. Am. Chem. Soc. 138, 1, 356368, (2016)
  • 6. The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ε-Caprolactone... 
    Manuel A. Ortuño, Büsra Dereli, Kayla R. Delle Chiaie, Ashley B. Biernesser, Miao Qi, Jeff...
    Inorg. Chem. 57, 4, 20642071, (2018)
  • 7. Computational Prediction and Experimental Verification of ε-Caprolactone Ring-Opening Polymerization Activity by... 
    Mukunda Mandal, Anna M. Luke, Büşra Dereli, Courtney E. Elwell, Theresa M. Reineke, Willia...
    ACS Catal. 9, 2, 885889, (2019)


  • 2013-2018: Ph.D at University of Minnesota, Department of Chemistry, USA
  • 2012-2013: M.Sc. at Bogazici University, Department of Chemistry, Turkey
  • 2007-2012: B.Sc. at Bogazici University, Department of Chemistry, Turkey  

Professional Profile

  • 2018-Present, postdoctoral fellow, at KAUST Catalysis Center, Saudi Arabia

Scientific and Professional Membership

American Chemical Society (ACS)

KAUST Affiliations

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

Research Interests Keywords

Computational chemistry Homogeneous Catalysis Computational electro catalysis Metal Organic frameworks