Luigi Cavallo, PhD

Principal Investigator

Professor of Chemical Science.


Research Interests

Prof. Cavallo’s research interests are in the understanding of the mechanics of reactions promoted by transition metals, in the development of tools for a better rationalization of structure and function relationship in organometallic compounds, to the computer aided rational design of catalysts.

Selected Publications

Iridium (I)-Catalyzed Enantioselective Hydroarylation of Alkenes via C-H bond Activation: Experiment and Computation.
Chemistry Europe: DOI 10.1002/chem.202001793
Rueping, Magnus; Shinde, Valmik; Mane, Manoj; Cavallo, Luigi.

Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations.
Chemical Physics Letters: DOI 10.1016/j.cplett.2020.137239
Shaikh, Abdul Rajjak; Ashraf, Muhammad; AlMayef, Turki; Chawla, Mohit; Poater, Albert; Cavallo, Luigi.

Towards the online computer-aided design of catalytic pockets.
Nature Chemistry: DOI10.1038/s41557-019-0319-5
Falivene, Laura; Cao, Zhen; Petta, Andrea; Serra, Luigi; Poater, Albert; Oliva, Romina; Scarano, Vittorio; Cavallo, Luigi.

Structural and Energetic Impact of Non-natural 7-Deaza-8-Azaguanine, 7-Deaza-8-Azaisoguanine and their 7-Substituted Derivatives on H-bonding Pairing with Cytosine and Isocytosine.
ChemBioChem: DOI10.1002/cbic.201900245
Chawla, Mohit; Minenkov, Yury; Vu, Khanh B; Oliva, Romina; Cavallo, Luigi.

Toward the Design of New Suitable Materials for Solar Water Splitting Using Density Functional Theory.
ACS Omega: DOI10.1021/acsomega.8b02884
Harb, Moussab; Cavallo, Luigi.


    • Visiting Scientist, University of Calgary, Canada, 1992, 1995, 1998
    • Ph.D, Chemistry, University of Napoli, Italy, 1991

    Professional Profile

    2015-present: Professor of Chemical Science, King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia.

    2012-2015: Associate Professor of Chemical Science, King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia.

    2002-2012: Associate Professor of Industrial Chemistry, University of Salerno, Italy

    1994-2002: Assistant Professor of Industrial Chemistry, University of Napoli, Italy

    Research Interests Keywords