Welcome to M3L!

Multiscale Materials Modeling Laboratory

Recent Publications

July 2, 2026

Small

, e74629 (2026)


Engineering heterostructure of S-doped MoSe2 quantum dots and MXene-derived TiO2 nanosheets for highly efficient noble metal-free catalysts for photocatalytic and pH-universal electrocatalytic hydrogen evolution
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June 24, 2026

Solid State Sciences

180, 108407 (2026)


Local electronic band structure around ferroelectric domain wall in metastable HfO2
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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)
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