Aaditya Manjanath

TL;DR: The Q-Chem quantum chemistry program package as discussed by the authors provides a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, and methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques.

TL;DR: A new sp2 hybridized two-dimensional allotrope consisting of continuous 5-6-8 rings of carbon atoms, named as “pentahexoctite”, which has mechanical strength comparable to graphene and the absence of unstable modes in the phonon spectra ensures the stability of the planar sheet.

TL;DR: This work shows using density functional theory based calculations the possibility of tuning electronic properties by applying normal compressive strain in bilayer phosphorene, and observes a complete and fully reversible semiconductor to metal transition at [Formula] strain.

TL;DR: In this paper, the authors reported a new sp2 hybridized two-dimensional allotrope consisting of continuous 5-6-8 rings of carbon atoms, named as Pentahexoctite.

TL;DR: It is found that planar as well as buckled structure is stable for Ni-doped silicene, but the buckled sheet has slightly lower total energy and the planar silicenes sheet has unstable phonon modes.