ARTICLES & PUBLICATIONS

This page contains a list of articles and publications from the MMG members and their collaborators.

2025

• On the Automation of High Throughput Modeling of Adsorption In Porous Zeolitic Imidazolate Frameworks

2024

• Thermoelastic Properties Of The Ti₂AlC MAX Phase: An Ab Initio Study

• Elastic and thermal properties of selected 211 MAX phases: A DFT study: An ab initio study

2023

• The effective sensing and sequestration of metal ions and dyes using functionalized biosorbents

2022

• The impact of anionic vacancies on the mechanical properties of NbC and NbN: An ab initio study

• Low Born effective Charges, High Covalency and Strong Optical Activity in ( X_{3}^{2+} Bi^{3-} N^{3-} ) (X=Ca,Sr,Ba) inverse-perovskites

2021

• ab initio insights into Graphene-Zirconium disulfide/diselenide heterostructure as electrode material for alkali-ion batteries

2020

• Two-dimensional graphene–HfS₂ van der Waals heterostructure as electrode material for alkali-ion batteries

• First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180^° domain walls in PbTiO₃ ferroelectric thin films.

• Interplay of lattice distortion and bands near the Fermi level in ATiO₃ (A=Ca, Sr, Ba)

• Origin of band inversion in topological Bi₂Se₃