7 citations · 7 across the 2 of their papers we have counts for
4 papers · 1 filter
The rise of Single-Atom Catalysts
Deepak Kumar Rai
In recent years, single-atom catalysts attracted lots of attention because of their high catalytic activity, selectivity, stability, maximum atom utilization, exceptional performan…
A Pariser-Parr-Pople Model Based Study of Optoelectronic Properties of Phenacenes
Deepak Kumar Rai, Alok Shukla
In this paper we present a computational study of linear optical absorption in phenacene class of polyaromatic hydrocarbons. For the purpose, we have employed a correlated-electron…
Excited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study
Deepak Kumar Rai, Alok Shukla
In this paper, we perform large-scale electron-correlated calculations of optoelectronic properties of rectangular graphene-like polycyclic aromatic hydrocarbon molecules. Theoreti…
Tunable Optoelectronic Properties of Triply-Bonded Carbon Molecules with Linear and Graphyne Substructures
Deepak Kumar Rai, Himanshu Chakraborty, Alok Shukla
In this paper we present a detailed computational study of the electronic structure and optical properties of triply-bonded hydrocarbons with linear, and graphyne substructures, wi…