Yuriy Roman-Leshkov

Publications

1. Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga₄L₆⁻¹² Nanocage (2024)
2. Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes (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)