Research Interests

Computational Catalysis 

• 🔍 Mechanism Discovery
  Unraveling catalytic pathways in chemical reactions using DFT and advanced quantum methods.

• 🧠 Computational Insight into Catalysis
  Probing transition-metal and main-group catalysis to explain reactivity, selectivity, and site control.

• ⚙️ High-Level Methods
  Addressing multireference challenges using CASSCF/NEVPT2 beyond conventional DFT.

• 🧩 Structure–Activity Relationships
  Linking catalyst design and ligand architecture to product distribution and efficiency.

• 🌐 CO2 Activation Chemistry
  Exploring sustainable CO2 utilization via metal-free and Lewis acid catalysis.

• 🎯 Site-Selective C–H Functionalization
  Studying how directing groups and ligand synergy drive regioselectivity in complex substrates.

• 🔬 Noncovalent Interactions & Orbital Analysis
  Using DIA, NCI, IBO, and NAdO techniques to decode subtle electronic effects in catalysis.

• 🔗 Theory Meets Experiment
  Building predictive models that complement and guide experimental catalysis research.