Standard ab initio and density functional calculations are carried out to determine the structure, stability, and reactivity of B(12)N(12) clusters with hydrogen doping. To lend additional support, conceptual DFT-based reactivity descriptors and the associated electronic structure principles are also used. Related cage aromaticity of this B(12)N(12) and nH(2)@B(12)N(12) are analyzed through the...

A series of acceptor and donor groups anchored to benzo[1,2-b:4,5-b′]dithiophene (BDT) molecule have been systematically investigated at the density functional theory (DFT) time-dependent (TDDFT) level reveal structure–property relationships, charge transfer, fluorescence lifetimes. The DFT optimization shows that hetero atom in ring induces polarity from central both ends thiophene ring, parti...

The effect of counterions on the bonding, stability and aromaticity of trigonal dianion metal clusters has been analyzed through the behavior of various conceptual density functional theory based reactivity descriptors and the nucleus independent chemical shift calculated at different levels of theory, comprising one-determinant approaches and beyond (QCISD, CASSCF(8,8) and NEVPT2), for a prope...

in the present study, the effects of formalin as a peripheral noxious stimulus on spontaneously active units of the nucleus reticularis paragigantocellularis (pgi), a narrow region of the ventral pontine reticular formation, was examined in urethane anesthetized rats. spontaneous discharge of the pgi neurons was variable, ranging from i to 37 spikes per second. formalin as a chemical irritant a...

Transverse hadron spectra from proton-proton, proton-nucleus and nucleus-nucleus collisions from 2 AGeV to 21.3 ATeV are investigated within two independent transport approaches (HSD and UrQMD). For central Au+Au (Pb+Pb) collisions at energies above Elab ∼ 5 AGeV, the measured K transverse mass spectra have a larger inverse slope parameter than expected from the default calculations. The additi...

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...

The planar tetracoordinate (ptC) character of Cβ in the tungstenacyclobutadiene (WCBD) from alkyne metathesis is analyzed with the support of structural, electronic, molecular orbital and electron density data obtained from density functional theory calculations. The ptC character of Cβ is due to 1,3-WC bonding, which is established on the basis of the single bond-like WCβ distance in X-ray str...

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...

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...