文章名稱引用次數(shù)

• MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study59
• Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches52
• The synergetic effects of Ti3C2 MXene and Pt as co-catalysts for highly efficient photocatalytic hydrogen evolution over g-C3N444
• Modeling gas-diffusion electrodes for CO2 reduction43
• Single transition metal atom embedded into a MoS2 nanosheet as a promising catalyst for electrochemical ammonia synthesis41
• Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis39
• Uncertainty estimates for magnetic relaxation times and magnetic relaxation parameters38
• Strain-tunable magnetic and electronic properties of monolayer CrI334
• Transition-metal dichalcogenides/Mg(OH)(2) van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study33
• A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions33