3 papers
cond-mat.mtrl-sci2021
Data analytics accelerates the experimental discovery of new thermoelectric materials with extremely high figure of merit
Yaqiong Zhong, Xiaojuan Hu, Debalaya Sarker +6
Thermoelectric (TE) materials are among very few sustainable yet feasible energy solutions of present time. This huge promise of energy harvesting is contingent on identifying/desi…
cond-mat.mtrl-sci2020
Single-Atom Alloy Catalysts Designed by First-Principles Calculations and Artificial Intelligence
Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang +2
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reacta…
cond-mat.mtrl-sci2018
Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures
Shikha Saini, Debalaya Sarker, Pooja Basera +3
Composition, atomic structure, and electronic properties of TMMgO clusters (TM = Cr, Ni, Fe, Co, ) at realistic temperature and partial oxygen pressure…