Welcome to M3L!

Multiscale Materials Modeling Laboratory

Recent Publications

May 1, 2026

Applied Surface Science Advances

34, 100993 (2026)


Ferroelectric polarization and bandgap engineering in perovskite oxide via sulfur diffusion
More Info

Nov. 25, 2025

RSC Advances

15, 47282-47290 (2025)


A computational insight of the physical properties of MoSX (X= Cl, Br, I) for green energy applications
More Info

June 3, 2025

ACS Applied Energy Materials

8 (12), 8056-8065 (2025)


Exploring Ultralow Lattice Thermal Conductivity in a 2D Hexagonal Structure of M3Te2 (M = Zn, Cd, and Hg)
More Info