3 papers
physics.chem-ph2025
Solution-corrected Constant Potential Model for CO2 Electrocatalysis in Ionic Liquids
Jikai Sun, Alejandro Gallegos, Runtong Pan +1
The selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced wit…
physics.chem-ph2025
Multiscale Modeling of Gas Adsorption and Surface Coverage in Thermocatalytic Systems
Jikai Sun, Jianzhong Wu
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas…
physics.chem-ph2024
High-Dimensional Operator Learning for Molecular Density Functional Theory
Jinni Yang, Runtong Pan, Jikai Sun +1
Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule dens…