2 papers
cond-mat.mtrl-sci2026
From Bulk to Surface: Structure and Dynamics of Amorphous Alumina from Deep Potential Molecular Dynamics
Zheng Yu, Jiayan Xu, Abhirup Patra +3
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial beh…
cond-mat.mtrl-sci2025
Ab-initio investigation of transition metal dichalcogenides for the hydrogenation of carbon dioxide to methanol
Avaneesh Balasubramanian, Pawan Kumar Jha, Kaustubh Kaluskar +2
We computationally investigate the catalytic potential of MoSe, WS, and WSe nanoribbons and nanosheets for the partial hydrogenation of CO to methanol by comparing…