3 papers
physics.chem-ph2025
Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory
Runtong Pan, Xinyi Fang, Kamyar Azizzadenesheli +3
Neural operators are capable of capturing nonlinear mappings between infinite-dimensional functional spaces, offering a data-driven approach to modeling complex functional relation…
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-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…