Yuriy Roman-Leshkov

Publications

1. Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes (2025)
2. Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga₄L₆⁻¹² Nanocage (2024)
3. Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme (2024)
4. Insights into the catalytic promotion of propylene self-metathesis over silica-supported molybdenum oxide using substituted olefins (2024)
5. Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts (2024)
6. Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis (2023)
7. Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis (2022)