Catalysis

Many reactions require either a catalyst or an enzyme to obtain the necessary products at reasonable temperatures and pressures. In our group, we use electronic structure and molecular dynamics methods to study the reaction mechanisms of various important reactions that are either industrially or biologically relevant. A few examples that we studied include plasma-assisted ammonia synthesis, water-gas shift reaction, reaction mechanisms of bio-nanozymes, etc.

Relevant Publications


  1. Sharma SRKC Yamijala, Giorgio Nava, Zulfikhar A Ali, Davide Beretta, Bryan M Wong, and Lorenzo Mangolini. Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab Initio Molecular Dynamics. The Journal of Physical Chemistry Letters 1, 10469–10475, (2020). Full text

  2. Pandeeswar Makam, Sharma SRKC Yamijala, Kai Tao, Linda JW Shimon, David S Eisenberg, Michael R Sawaya, Bryan M Wong, and Ehud Gazit. Non-proteinaceous hydrolase comprised of a phenylalanine metallo-supramolecular amyloid-like structure. Nature Catalysis 2, 977–985 (2019). Full text

  3. Sharma SRKC Yamijala, Zulfikhar A Ali, and Bryan M Wong. Acceleration vs accuracy: Influence of basis set quality on the mechanism and dynamics predicted by ab initio molecular dynamics. The Journal of Physical Chemistry C 123 (41), 25113-25120, (2019). Full text