404 citations · 531 across the 5 of their papers we have counts for
5 papers
Recent advances in MXenes: from fundamentals to applications
Mohammad Khazaei, Avanish Mishra, Natarajan S. Venkataramanan +2
The family of MAX phases and their derivative MXenes are continuously growing in terms of both crystalline and composition varieties. In the last couple of years, several breakthro…
Density functional theory study on the dihydrogen bond cooperativity in the growth behavior of dimethyl sulfoxide clusters
Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Yoshiyuki Kawazoe
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and…
DFT Perspective of Hydrogen Storage on Porous Materials
N. S. Venkataramanan, Y. Kawazoe
In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecu…
Chemical engineering of adamantane by lithium functionalization: A first-principles density functional theory study
Ahmad Ranjbar, Mohammad Khazaei, Natarajan Sathiyamoorthy Venkataramanan +2
Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms o…
First-principles study of hydrogen storage over Ni and Rh doped BN sheets
Natarajan Sathiyamoorthy Venkataramanan, Mohammad Khazaei, Ryoji Sahara +2
Absorption of hydrogen molecules on Nickel and Rhodium doped hexagonal boron nitride(BN) sheet is investigated by using the first principle method. The most stable site for the Ni…