The spin blocker capacity of borazine is investigated. Specifically, meta-B-B, meta-N-N and para-B-N connected borazines are used as spin-blocker couplers comprised of a pair of radicals: two iminonitroxides (IN); IN and tetrathiafulvalene radical cations (TTF); or two TTFs. Density functional theory (DFT) is used to elucidate the spin blocker capacity of the linkage-specific (meta or para) bor...

Geometric (HOMA) and magnetic (NICS) indices of aromaticity were estimated for aromatic rings of amino acids and nucleobases. Cartesian coordinates were taken directly either from PDB files deposited in public databases at the finest resolution available (≤ 1.5 Å), or from structures resulting from full gradient geometry optimization in a hybrid QM/MM approach. Significant environmental effects...

to determine the non-bonded interaction energies between naphthalene and b12n12 nano ring in different orientations and distances, geometry of molecules with b3lyp method and 6-31g* basis set optimized. also reactivity and stability of naphthalene alone and in the presence b12n12 nano ring checked. then calculated the nbo, nmr, freq, nics and muliken charge of naphthalene atoms alone and in the...

Among the new revelation in natural resources-environment and climate change nexus literature is criticality of ascending environmental sustainability ladders industrialized economies such as newly countries (NICs). This study considers panel top ten NICs (Brazil, China, India, Mexico, Malaysia, Philippines, South Africa, Turkey, Indonesia, Thailand) by utilizing novel Method Moments Quantile R...

With the ultimate goal of replacing proprietary hardware appliances with Virtual Network Functions (VNFs) implemented in software, Function Virtualization (NFV) has gained popularity past few years. Software switches are widely employed to route traffic between VNFs and physical Interface Cards (NICs). It is thus paramount importance compare performance different switch designs architectures. I...

This report describes the performance of the Arcetri near-infrared camera, ARNICA, mounted at the Telescopio Nazionale Galileo (TNG) during 1999. Since ARNICA's performance has been amply documented at other telescopes, here we emphasize aspects that are relevant to the new infrared camera-spectrometer NICS, such as camera alignment and spatial and derotator variation of the point-spread functi...