18 citations · 35 across the 3 of their papers we have counts for
4 papers
Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage
A. R. Akbarzadeh, D. Vrinceanu, C. J. Tymczak
Using first principles calculations, we show the high hydrogen storage capacity of a new class of compounds, metalloboranes. Metalloboranes are transition metal (TM) and borane com…
Self-Similar Graphs
Kiran B. Chilakamarri, M. F. Khan, C. E. Larson +1
For any graph on vertices and for any {\em symmetric} subgraph of , we construct an infinite sequence of graphs based on the pair . The First graph in t…
B12Hn and B12Fn: Planar vs Icosahedral Structures
N. Gonzalez Szwacki, C. J. Tymczak
Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable…
The Symmetry of the Boron Buckyball and a Related Boron Nanotube
N. Gonzalez Szwacki, C. J. Tymczak
We investigate the symmetry of the boron buckyball and a related boron nanotube. Using large-scale ab-initio calculations up to second-order Møller Plesset perturbation theory, we…