16 citations · 40 across the 7 of their papers we have counts for
7 papers
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…
Pariser-Parr-Pople Model based Configuration-Interaction Study of Linear Optical Absorption in Lower-Symmetry Polycyclic Aromatic Hydrocarbon Molecules
Pritam Bhattacharyya, Deepak Kumar Rai, Alok Shukla
The electronic and optical properties of various polycyclic aromatic hydrocarbons (PAHs) with lower symmetry, namely, benzo[ghi]perylene (CH), benzo[a]coronene (C$_{2…
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…
Systematic First Principles Configuration-Interaction Calculations of Linear Optical Absorption Spectra in Silicon Hydrides : SiH ()
Pritam Bhattacharyya, Deepak Kumar Rai, Alok Shukla
We have performed first principles electron-correlated calculations employing large basis sets to optimize the geometries, and to compute linear optical absorption spectra of vario…
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…