Substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at MP2/6-31G(d) level of theory. Calculations of the nucleus-independent chemical shift (NICS) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with N at B3LYP/6-31G(d) level of theory. Re...

In view of the fact that the phosphorus atom in its low co-ordination state (coordination numbers 1 and 2) has been termed as the carbon copy, there have been attempts to investigate, theoretically as well as experimentally, the effect of the exchange(s) of CH- moiety with phosphorus atom(s) (CH/P) on the structural and other aspects of the classical carbocyclic and heterocyclic systems. Tropyl...

In this paper, a neighbor communication algorithm for large messages in K computer was proposed. The key idea of this algorithm was to devide messages into fragments according to the number of neighboring processes and the number of NICs available on each node, so that the bandwidth of each NIC was fully used. To show the effectiveness of the proposed algorithm, an implementation of the algorit...

Hydrogen storage capacity of some Li(+)/F(-) doped neutral and charged aromatic/antiaromatic systems is studied at the B3LYP, M05-2X, MPW1K and MP2 levels of theory. Various conceptual density functional theory based global and local reactivity descriptors, nucleus independent chemical shift (NICS), NICS-rate, interaction energy per H(2) molecule, reaction enthalpy and reaction electrophilicity...

Electronic structure calculations (B3LYP/6-311+G**) predict that nucleophilic attack of the aromatic cycloCu4(μ)4 ring yields ligand-stabilized tetranuclear Cu4 clusters formulated as cyclo-Cu4(μ)4Nucn (n = 1-4; Nuc = N2, CO, H2O, NH3 and PH3). Depending on the number of added nucleophiles, the tetranuclear Cu4 clusters adopt planar, bent or 3D tetrahedral geometries. These molecules exhibit ar...