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 MPT multipath communication library is a promising solution for several problems including reliable data transmission using TCP, real-time transmission using UDP and also wireless network layer routing problems. MPT can aggregate the capacity of multiple physical channels. In this paper, the channel aggregation capability of the MPT library is tested up to twelve channels with 100Mbps or 10...

miNI: Minimizing Network Interface Memory Requirements with Dynamic Handle Lookup Reza Azimi Masters of Applied Science Graduate Department of Electrical and Computer Engineering University of Toronto 2002 Recent work in low-latency, high-bandwidth communication systems has resulted in building Network Interface Controllers (NIC) and communication abstractions that support direct access from th...

to investigation non-bonded interaction of the [cuf4]2- complex inside nanoring, we focus on the single wall boron-nitride b18n18 nanoring. thus, the geometry of b18n18 nanoring has been optimized by b3lyp method with epr-ii basis set and geometry of the [cuf4]2- complex has been optimized at b3lyp method with def2-tzvp basis set and stuttgart rsc 1997 effective core potential. also electronic ...

In the study carried out in the rural district of Borkhar (Isfahan, Iran) from March 2003 to March 2004 efficacy of deltamethrin impregnated bed nets (IBs) and curtains (ICs), polyester mesh size 156 holes/ inch2, (25 holes/cm2) were compared to that of non-impregnated bed nets (NIBs) and curtains (NICs), in relation to zoonotic cutaneous leishmaniasis (ZCL) control. Deltamethrin impregnated be...

The computational insights illustrate the intramolecular hydrogen bonding/stability versus aromaticity analyses of a variety several sets multi-substituted OH/SH benzenes using quantifying approaches (NICS, HOMA, PDI, and AIBIC for aromaticity) (Relative Energy, HOMO-LUMO gap, QTAIM, HBSBIC stability/hydrogen bond strength) in framework density function theory (DFT) approach ab initio calculati...

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

In the combination of 5-fluorophenyl-1, 3, 7, 9-tetra methyl pyrido [2, 3, d, d, 5, 6 di pyrimidine -2, 4, 6, and 8 tetron, there are 4 rings, respectively, ring that is attached to the halogen ring A and, respectively, a ring The lower and the right to the left of the ring A are called C, B, and D. Calculations and studies show that the amount of aromatics in halogen-ring A in all cases has th...

Xylometazoline is a drug which is used as a topical nasal decongestant. It is applied directly into the nose, either as a spray or as drops. Xylometazoline is an imidazole derivative which is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Due to its sympathomimetic effects, it should not be used by people with high blood pressure...

The title mol-ecule, C(8)H(6)BrNS(2), is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thia-zole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the title mol-ecule are 0.95 and -9.61, respectively, for the benzene ring, and 0.69 and -7.71, respectively, for the thia-z...