A Gram-positive, rod-shaped acid-fast bacterium was isolated from a patient with a post-traumatic chronic skin abscess associated with osteitis. Morphological analysis, 16S rRNA, hsp65, sodA and rpoB gene sequence analysis, cell-wall fatty acid and mycolic acid composition analyses and biochemical tests showed that the isolate, designated ABO-M06(T), belonged to the genus Mycobacterium. Its phe...

We present the revM06-L functional, which we designed by optimizing against a larger database than had been used for Minnesota 2006 local functional (M06-L) and by using smoothness restraints. The optimization strategy reduced the number of parameters from 34 to 31 because we removed some large terms that increased the required size of the quadrature grid and the number of self-consistent-field...

There is a compelling reason to design cost-effective sensors detect and measure harmful molecules such as dichlorosilane (H 2 SiCl ) in the air. In this work, density functional theory (DFT) has been used study nature of intermolecular interactions between H gas molecule with single-walled pristine, Al-doped, Ga-doped boron nitride nanotubes (BNNT, BNAlNT, BNGaNT, respectively) investigate the...

Abstract Binding energies (BEs) are one of the most important parameters for astrochemical modeling determining, because they govern whether a species stays in gas phase or is frozen on grain surfaces. It currently known that, denser and colder regions interstellar medium, sulfur severely depleted phase. has been suggested that it may be locked into icy mantles. However, which main carriers sti...

A theoretical analysis of a series imidazole-based Y-shaped chromophores, D1–D8, is performed in order to investigate their non(linear) optical, fluorescence, and charge-transport properties. The calculations have been carried out employing DFT TD-DFT methods at CAM-B3LYP M06-2X levels theory. FMO reveals that ground state, the highest occupied molecular orbital localized on 4,5-dimethylanilino...

In the aim of completing our previous efforts devoted to local and Rydberg transitions in organic compounds, we provide a series highly-accurate vertical transition energies for intramolecular charge-transfer occurring ($\pi$-conjugated) molecular compounds. To this end apply composite protocol consisting linear-response CCSDT excitation determined with Dunning's double-$\zeta$ basis set correc...

There is a compelling reason to design cost-effective sensors detect and measure harmful molecules such as dichlorosilane (H 2 SiCl ) in the air. In this work, density functional theory (DFT) has been used study nature of intermolecular interactions between H gas molecule with single-walled pristine, Al-doped, Ga-doped boron nitride nanotubes (BNNT, BNAlNT, BNGaNT, respectively) investigate the...

The aminomethyl (•CH 2 NH ) radical is generated from the photo-oxidation of methylamine in troposphere and an important precursor for new particle formation. effect ammonia water on gas-phase formation methanimine (CH NH) • CH + O reaction not known. Therefore, this study, potential energy surfaces (+NH 3 /H O) were constructed using ab initio //DFT, i.e., coupled - cluster theory (CCSD(T))//h...

The performance of the M06-L density functional has been tested for band gaps in seven semiconductors plus diamond and MgO. Comparison with the local spin density approximation (LSDA), Becke-Lee-Yang-Parr (BLYP), Perdew-Burke-Eernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and Heyd-Scuseria-Ernzerhof (HSE) functionals shows that M06-L has improved performance for calculating band gaps ...