Yuriy Roman-Leshkov

Publications

1. Active Site Dynamics in Molybdenum-Based Silica-Supported Olefin Metathesis Catalysts: Site Renewal and Decay Beyond the Chauvin Cycle (2025)
2. Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme (2025)
3. Photochemical Fluoroalkylations with Fluorinated Gases Facilitated by a Robust Metal-Organic Framework (2025)
4. Confined Solvents Generate Unique Local Electric Fields at Lewis Acid Zeolite Active Sites (2025)
5. The Role of the Unusual 2-Tyr-1-carboxylate Nonheme Iron Motif in the Mechanism of N,N-Dimethylformamidase (2025)
6. Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes (2025)
7. Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga₄L₆⁻¹² Nanocage (2024)
8. Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts (2024)
9. Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis (2023)
10. Machine learning models predict calculation outcomes with the transferability necessary for computational catalysis (2022)