Gopalsamy Karuppasamy

Research Scientists

Research Scientist


Building 4, Level 4: 4216-WS05

Research Interests

My research focuses on the rational design and development of new porous materials based on metal-organic frameworks (MOFs) for the efficient separation of gas molecules, using state-of-the-art multiscale computational modeling techniques. Developing accurate force field parameters to describe specific interaction between MOF atoms and guest molecules.

Selected Publications

  • Computational Exploration of a Metal(II) Catecholate-Functionalized UiO-66 Nanoporous Metal–Organic Framework for Effective NOx Capture
    K. Gopalsamy, M. Wahiduzzaman, A. Daouli, M. Badawi, G. Maurin
    ACS Appl. Nano Mater. 5, 15123–15132, (2022)
  • Heterometallic Metal Organic Frameworks for Air Separation: A Computational Study
    K. Gopalsamy and R. Babarao
    Ind. Eng. Chem. Res. 59, 15718−15731, (2020)
  • Hydrogen storage capacity of alkali and alkaline earth metal ions doped carbon based materials: A DFT study
    K. Gopalsamy and V. Subramanian
    Int. J. Hydrog. Energy 39, 2549-2559, (2014)


  • Ph.D., Chemical Science, CSIR-Central Leather Research Institute, Chennai, India, 2016. Thesis Title “Studies on the design and development of gas storage materials”
  • M.Phil., Chemistry, Madurai Kamaraj University, Madurai, India, 2010
  • M.Sc., Chemistry, Madurai Kamaraj University, Madurai, India, 2009
  • B.Sc., Chemistry, Madurai Kamaraj University, Madurai, India, 2007

Professional Profile

  • 2021-2023: Post-Doctoral Research Fellow, CNRS-ICGM, University of Montpellier, France
  • 2019-2021: Research Assistant, Applied Chemistry and Environmental Science, RMIT University, Australia
  • 2018-2019: Post-Doctoral Research Fellow, Department of Chemistry, IISER-Tirupati, India
  • 2016-2017: Post-Doctoral Research Fellow, Department of Chemistry, University of North Dakota, United States


Received Indian Government two year SERB-National Post Doctoral Fellowship (N-PDF) 2019-2021

KAUST Affiliations

PSE - Physical and Engineering Division

Research Interests Keywords

metal-organic frameworks Density functional Theory grand canonical Monte Carlo simulation Force field development