2 papers
cond-mat.mtrl-sci2025
Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +3
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource…
cond-mat.mtrl-sci2024
Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +4
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe, a representa…