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535 积分 2021-06-13 加入
Frontier Orbital Engineering Enables Predictive Control of CO 2 Reduction Selectivity in Single-Atom Catalysts
1天前
待确认
Role of Coordination Environment in Synergistic Catalysis: A Molecular Orbital Perspective on M 1 M 2 N 6 Catalysts
1天前
已完结
PySTH: A Python program for calculating and analyzing theoretical solar-to-hydrogen efficiency
10天前
已完结
Machine learning based interatomic potential for amorphous carbon
24天前
已完结
Effects of high-temperature annealing on structural and mechanical properties of amorphous carbon materials investigated by molecular dynamics simulations
24天前
已完结
Comprehensive first-principles analysis of half-metallic NaKX (X = C, Si, P, As, Sb) half-heusler alloys: Structural, electronic, fermi-surface and elastic properties
24天前
已关闭
Effect of coordination symmetry and metal-metal proximity on oxygen reduction reaction activity of Fe-Co dual-atom catalysts: A DFT investigation
24天前
已完结
Dissociative oxygen reduction on FeCo dual-atom catalysts for enhanced Zn–air battery performance
25天前
已完结
Tailoring the coordination environment of double-atom catalysts to boost electrocatalytic nitrogen reduction: a first-principles study
25天前
已完结
Dual‐Channel σ‐Donation/π‐Backdonation‐Driven ‐p‐p‐ Coupling in Calcium Dual‐Atom Catalysts Enables Accelerated ORR
25天前
已完结
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