Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces

Ähnliche Einträge

• User-defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces
  von: Mattoso, Samuel, et al.
  Veröffentlicht: (2025)
• SPEA -- an analytical thermodynamic model for defect phase diagram
  von: Yang, Jing, et al.
  Veröffentlicht: (2024)
• Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
  von: Wang, Zhenyu, et al.
  Veröffentlicht: (2025)
• Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces
  von: Peeketi, Akhil Reddy, et al.
  Veröffentlicht: (2026)
• First principles approaches and concepts for electrochemical systems
  von: Todorova, Mira, et al.
  Veröffentlicht: (2024)