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...

Extensive research on system support for enabling I/O-intensive applications to achieve performance close to the limits imposed by the hardware suggests two main approaches: Low overhead I/O protocols and the flexibility to customize I/O policies to the needs of applications. One way to achieve both is by supporting user-level access to I/O devices, enabling user-level implementations of I/O pr...

In a recent contribution, we examined the effect of 10- and 14-center circuits on the nucleus-independent chemical shifts NICSs using multicenter bond indices (MCBIs) (Fias et al., J Comput Chem 2008, 29, 358). In this study, the nonlocal contributions to the NICS are further investigated for a larger set of polycyclic aromatic hydrocarbons (PAHs). To achieve this, the NICSs are predicted using...

With the ability of simultaneous transmissions, multi-channel multi-interface wireless mesh networks (WMNs) have emerged with great potential in the improvement of network throughput and fairness. However, most proposed channel assignment algorithms for WMNs made an assumption that the network interface cards (NICs) are evenly assigned to the mesh routers. In this paper, we investigate the prob...