activity
20242026
most citedGaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry

7 citations · 9 across the 4 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

1 paper · 1 filter

physics.chem-ph2025★ 7 cited

Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry

Anton Z. Ni, Adam Rettig, Joonho Lee

We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approa…