activity
20122023
most citedEffect of van der Waals interactions on the structural and elastic properties of black phosphorus

369 citations · 655 across the 9 of their papers we have counts for

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Showing 2013Show all

2 papers · 1 filter

cond-mat.mtrl-sci2013★ 85 cited

Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study

Vijay Kumar Gudelli, V. Kanchana, S. Appalakondaiah +2

First principles calculations were carried out to study the phase stability and thermoelectric properties of the naturally occurring marcasite phase of FeS at ambient condition…

cond-mat.mtrl-sci2013★ 54 cited

A DFT study of structural, dynamical properties and quasiparticle band structure of solid nitromethane

S. Appalakondaiah, G. Vaitheeswaran, S. Lebegue

We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The grou…