NUMERICAL Calculation

• Adsorption energy (Gibbs formation energy) of CC and HQ molecules on WO3 (001) surface

• Planar-averaged-charge density difference with z-coordinated for CC/WO3 and HQ/WO3 interface

Energy & Environmental Materials 2025  8 (2) e12842

• Density functional theory (DFT) calculation

• Electron-transfer mechanism for 1T-WS2 and graphene form a heterojunction

• Understand the internal polarization field (IPF) at interface of W and graphene

Advanced Materials 2025 37 (26) 2411211

특허등록 US12,129,547

(Front Cover)

• Density functional theory (DFT) calculation

• Density of state (DOS) for 1T-WS2 with/without Vw,s and 2H-WS2 with/without Vw,s after structural relaxation

• Band-gap of Phase structural WS2 depending on vacancy  

Small Science 2024 4 2300202

(Front Cover)

• 3 mixed gases plasma etching_spin-polarized total density of states (DOS)

• Formation energy of the defective MoS2 surface as functions of S chemical potential

• Density functional theory (DFT) calculation-VASP

Chemistry of Materials 2023 35, 1016-1028

(Cover)

특허등록 KR10-2581832