DrMaryam Mansoori Kermani

Theoretical and computational chemistry
Electronic-structure method development and benchmarking
Catalyst design for hydrogenation and CO₂ conversion
CO₂ capture using MOFs and COFs
Molecular simulations of catalytic and porous materials
Reaction-mechanism analysis in sustainable catalysis
Metal–sulfur cluster chemistry and Fe–S dimer modelling
Structure–property relationships in metal clusters and molecular catalysts
Semiconductor–water interface modelling
Multiscale simulations (DFT, MD, MC)
Quantum confinement and nanoscale physical chemistry
Machine-learning-assisted screening of catalytic systems