114 citations · 2.6k across the 115 of their papers we have counts for
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High Capacity Hydrogen Storage on Zirconium decorated γ-graphyne: A systematic first-principles study
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
In this work, we investigate the hydrogen-storage properties of Zr-decorated -graphyne monolayer employing Density Functional Theory (DFT) for green energy storage. We predict t…
Potential reversible hydrogen storage in Li-decorated carbon allotrope PAI-Graphene: A first-principles study
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Two-dimensional porous carbon nanomaterials are proven to be promising hydrogen storage substrates as they possess high surface area, large number of active sites, low molecular ma…
Improving Hydrogen evolution catalytic activity of 2D carbon allotrope Biphenylene with B, N, P doping: Density Functional Theory Investigations
Mukesh Singh, Alok Shukla, Brahmananda Charkraborty
Using a first principles approach, we studied the hydrogen evolution reaction activity of newly synthesized biphenylene and B, N, P decorated biphenylene sheet. hydrogen evolution…
Engineering the electronic, magnetic, and optical properties of GaP monolayer by substitutional doping: a first-principles study
Khushboo Dange, Rachana Yogi, Alok Shukla
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and…
A quantum approach for digital signal processing
Alok Shukla, Prakash Vedula
We propose a novel quantum approach to signal processing, including a quantum algorithm for low-pass and high-pass filtering, based on the sequency-ordered Walsh-Hadamard transform…
Influence of native defects on magneto-optoelectronic properties of -MoO
Poonam Sharma, Vikash Mishra, Alok Shukla
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study…
An efficient quantum algorithm for preparation of uniform quantum superposition states
Alok Shukla, Prakash Vedula
Quantum state preparation involving a uniform superposition over a non-empty subset of -qubit computational basis states is an important and challenging step in many quantum com…
On Using Non-Kekule' Triangular Graphene Quantum Dots for Scavenging Hazardous Sulfur Hexafluoride Components
Vaishali Roondhe, Basant Roondhe, Sumit Saxena +2
The goal of the present study is to explore how the size and functionalization of graphene quantum dots (GQDs) affect their sensing capabilities. Specifically, we investigated the…
Highly Efficient Hydrogen Storage of Sc Decorated Biphenylene Monolayer near Ambient-temperature: An Ab-initio Simulation
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
The energy demands for the growing development of society need to be catered with alternative and green fuels like hydrogen energy for a lasting and sustainable culture. One essent…
Improvement in the Performance and Efficiency on Self-Deficient CaTiO: Towards Sustainable and Affordable New-Generation Solar Cells
Shashi Pandey, Alok Shukla, Anurag Tripathi
Thin films of pure and self-deficient calcium titanites i.e., CaTiO, CaTiO, CaTiO and CaTiO have been deposited on ITO substrate using dip coati…
Room Temperature d Ferromagnetism in Carbon Doped LaH: Insights From Density Functional Theory Simulations
Poonam Sharma, Alok Shukla, Brahmananda Chakraborty
Employing the state-of-the-art Density Functional Theory with both GGA and hybrid HSE06 functional along with the incorporation of spin-orbit coupling, we have engineered stable ro…
Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters
Vikram Mahamiya, Pritam Bhattacharyya, Alok Shukla
The choice of Gaussian basis functions for computing the ground-state properties of molecules, and clusters, employing wave-function-based electron-correlated approaches, is a well…
Highly Sensitive and Self Powered Ultraviolet Photo Detector based on ZnO Nanorods Coated with TiO
Shashi Pandey, Alok Shukla, Anurag Tripathi
Nanorods (NRs) of crystalline ZnO coated with thin layers of TiO(ZnO@TiO) were fabricated with the help of the spin coating technique followed by the hydrothermal method. S…