114 citations · 352 across the 5 of their papers we have counts for
8 papers
Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study
Vikram Mahamiya, Juhee Dewangan, Alok Shukla +1
Motivated by the recent successful synthesis of biphenylene structure [Science 372, (2021), 852], we have explored the sensing properties of this material towards the catechol biom…
Influence of compressive strain on the hydrogen storage capabilities of graphene: A density functional theory study
Vikram Mahamiya, Alok Shukla, Nandini Garg +1
Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energ…
Ultrahigh reversible hydrogen storage in K and Ca decorated 4-6-8 biphenylene sheet
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-lay…
High-capacity reversible hydrogen storage in scandium decorated holey graphyne: Theoretical perspectives
Vikram Mahamiya, Alok Shukla, Nandini Garg +1
We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and mole…
Scandium decorated C fullerene as high capacity reversible hydrogen storage material: Insights from density functional theory simulations
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Using first-principles density functional theory simulations, we have observed that the scandium decorated C fullerene can adsorb up to six hydrogen molecules with an averag…
Unexpected persistence of cis-bridged chains in compressed AuF3
Dominik Kurzydłowski, Serhiy Kobyakov, Zoran Mazej +3
Raman scattering measurements indicate that cis-bridged chains are retained in AuF3 even at a compression of 45 GPa - in contrast to meta-GGA calculations suggesting that structure…