Büsra Dereli, Ph.D.

Alumni and Former Staff

​Postdoctoral Fellow

Social Profile:

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)

Education

  • 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

KAUST Affiliations

​

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


Research Interests Keywords

​Computational Chemistry Homogeneous Catalysis computational electrocatalysis metal-organic frameworks

Former Faculty

  • ​Jorg Eppinger, Ph.D. (Assistant Professor)
  • Jr-Hau He, Ph.D. (Associate Professor)
  • Kazuhiro Takanabe, Ph.D. (Professor)
  • Lain-Jong Li, Ph.D. (Professor)
  • Valentin Rodionov, Ph.D. (Assistant Professor)
  • Vicent Tung, Ph.D. (Associate Professor)
  • Yu Han, Ph.D. (Professor)

 

Former Research Staff

  • Abou-Hamad edy, Ph.D. Research Engineer
  • Douaa Hamed (Lab Technician)
  • Haibo Zhu, Ph.D. (Research Scientist)
  • Isidoro Morales Osorio , Ph.D. (Research Technician)
  • Jeremie Pelletier ( Lab Manager)
  • Jing Fan (Lab Technician)
  • Lu Zhou
  • Lan Zhao (Research Technician)
  • Linjie Su (Lab Technician)
  • Rong-rong Jiang (Lab Technician)

Research Scientist

  • Chen Zhu, Ph.D.
  • Huaifeng Li, Ph.D.
    • Jun Pan, Ph.D.
    • Muralirajan Krishnamoorthy, Ph.D.
    • Pavlo Nikolaienko, Ph.D.
    • Ram Karan, Ph.D.
    • Sergey Kozlov, Ph.D.
    • Xiulin Yang, Ph.D.
    • Yuanlong Shao, Ph.D.
    • Yichen Cai, Ph.D.

    Postdoctoral Fellows

    • Abdesslem Jedidi, Ph.D.                                                     
    • Abhishek Dutta Chowdhury,Ph.D.
    • Akshaya K Samal, Ph.D.
    • Anatoly Peshkov, Ph.D.
    • Athira Cheruvelil, Ph.D.
    • Chaochao Yue, Ph.D.
    • Chaojie Cui, Ph.D.
    • Changguang Yao, Ph.D.
    • Chinmoy K. Hazra, Ph.D.
    • Dandan Zhang, Ph.D.
    • Diego Zapater Bes, Ph.D.
    • Eleonora Fava, Ph.D.
    • Eva Pump, Ph.D.
    • Fazal Raziq, Ph.D.
    • Gabriel Buchel, Ph.D.
    • Gangaiah Mettela,Ph.D.
    • Hong Wang, Ph.D.
    • Hassan Ait Ahsaine, Ph.D.
    • Ida Autiero, Ph.D.
    • Janet Chakkamadathil Mohandas, Ph.D.
    • Jung-Hyun Park, Ph.D.
    • Jinsong Hu, Ph.D.
    • Jie Chen, Ph.D.
    • Kwangjae Lee, Ph.D.
    • Karthik Peramaiya, Ph.D.
    • Kushal Deepak Bhatte​,Ph.D.
    • Luis Miguel Azofra Mesa
    • Liangjin Xu, Ph.D.
    • ​Manbo Li, Ph.D.
    • Michael Kelly, Ph.D.
    • Mannathan Subramaniyan, Ph.D.
    • Manas Bhunia, Ph.D.
    • Niladri Maity, Ph.D.
    • Olga Gladkovskaya, Ph.D.
    • Raju Dey, Ph.D.
    • Sai Vikrama Chaitanya vummaleti, Ph.D.
    •  Somphonh Peter Phivilay, Ph.D.
    • Sandeep Kumar Mishra, Ph.D.
    • Shao-Chi Lee, Ph.D.
    • Stefania Evoli, Ph.D.
    • Shixiong Min, Ph.D.
    • Srikanth Pedireddy, Ph.D.
    • Shashank Sakleshpur Nagaraja, Ph.D.
    • Tunc Deniz, Ph.D.
    • Tianyou Chen, Ph.D.
    • Wei Zhao, Ph.D.
    • Won Suk Juang, Ph.D.
    • Xuechao Liu, Ph.D.
    • Xiufang wang, Ph.D.
    • Yuan Wang, Ph.D.
    • Yunfei Cai, Ph.D.
    • Yupeng Pan, Ph.D.
    • Yuri Lebedev, Ph.D.
    • Yogesh Raghunath Patil, Ph.D.
    • Zhaolai Chen, Ph.D.

    Ph.D. Students

    • Adrian Hol, Ph.D
    • Arwa Makki, Ph.D.
    • Adrian Hohl, Ph.D.
    • Amal A. Baqais, Ph.D.
    • Abdullah Dakhi, Ph.D.
    • Azimet Karluk, Ph.D.
    • Baraa Werghi, Ph.D.
    • Batian Chen, Ph.D.
    • Bilel Hamzaoui, Ph.D.
    • Bedour E. Al-Sabban, Ph.D.
    • Chao Guan, Ph.D.
    • Dalal Noureldine, Ph.D.
    • Duanxing Li, Ph.D.
    • Ding-Jier Yuan, Ph.D.
    • Eleanor Ang Pei Ling, Ph.D.
    • Gabriel Jeantelot, Ph.D.
    • Hind Al-Johani, Ph.D.
    • Haleema Alamri, Ph.D.
    • Hsin-Hua Huang, Ph.D. 
    • Israa Salem Al-Rowaihi, Ph.D.
    • Ibrahim Dursun
    • Keisuke Obata, Ph.D.
    • Liliana Panarone, Ph.D.
    • Miguel Dinis Veloso Guerreiro, Ph.D.
    • Maha Al Haddad, Ph.D.
    • Muhammad Qureshi, Ph.D.
    • Muhammad Naufal Lintangpradipto, Ph.D.
    • Nawal alhajri, Ph.D.
    • Nazeeha Alkayal, Ph.D.
    • Noor Almana, Ph.D.
    • Nouf Al Jabri, Ph.D.
    • Nikita Kolobo, Ph.D.
    • Oleksii Pustovarenko, Ph. D.
    • Quaid Johar Samun Virpurwala, Ph.D.
    • Reem Al-Shareef, Ph.D.
    • Reem Alshumrani, Ph.D.
    • Sarah Almahdali, Ph.D.
    • Sheikha Lardhi, Ph.D.
    • Stefan Grotzinger, Ph.D.
    • Tatsuya Shinagawa, Ph.D.

    Master Students

    • Abdulaziz Khan
    • Abdulelah Qahtan
    • Amer Alabd
    • Alexandra Vancea
    • Ali Hamieh
    • Khalid F. Alahmadi
    • Kanav Kalra
    • Mram Alyami
    • Mohammad Al Rebh
    • Salha E. Alotaibi


    Former Administration

    • Ann Bauwens (Executive Secretary)
    • Jiao Qiu (Business Administrator)
    • Wenwen Zhu(Administrative Assistant)
    • Xijun Deng(Administrative Assistant)
    • Xianzheng Meng(Business Administrator)
    • Yi-Cing Li (Business Administrator)