In this research, the interactions of HCN gas with pristine, Ga-, N- and GaN-doped of boron phosphide nanotube (BPNTs) were investigated by using density function theory (DFT). The structure, electrical and NQR parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. The adsorpt...

Protein nuclear magnetic resonance (NMR) chemical shifts are among the most accurately measurable spectroscopic parameters and are closely correlated to protein structure because of their dependence on the local electronic environment. The precise nature of this correlation remains largely unknown. Accurate prediction of chemical shifts from existing structures’ atomic co-ordinates will permit ...

This section describes the research efforts and progress made for the implementation and performance of the quantum mechanical reactive scattering application (3D-REACT) across CASA heterogeneous computer environments with nodes that can reside at geographically different locations. This is a scientifically and technically important application. The formalism uses a symmetrized hyperspherical c...

For more than half a century free radical-induced alterations at cellular and organ levels have been investigated as a probable underlying mechanism of a number of adverse health conditions. Consequently, significant research efforts have been spent for discovering more effective and potent antioxidants / free radical scavengers for treatment of these adverse conditions. Being by far the most u...

Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole approximation to fully quantum-chemical methods. We compared several approximations to determine their range of applicability, noting that the propagation of ...

We calculate structures and thermochemical parameters for H2SO4•(H2O)n, HSO4 •(H2O)n, H2SO4•NH3•(H2O)m and HSO4 •NH3•(H2O)m clusters (with n = 0 ... 4 and m = 0 ... 1) using the MP2/aug-cc-pV(D + d)Z quantum chemical method, with higher-order corrections computed at the MP2/aug-cc-pV(T + d)Z and MP4/aug-cc-pV(D + d)Z levels. Equilibrium constants for hydrate formation at different temperatures ...

Water deficiency is one of the most important environmental stresses that limit plant growth and crop production. Measurement of chlorophyll fluorescence parameters is considered as an important indicator to evaluate the photosynthetic apparatus. In the present study, the effects of regulated water deficit, investigated in four water-regimes in pistachio orchard with 12-year-old trees of Akbari...

We discuss the tuning of the anisotropic clover action and Symanzik-improved gauge action in lattice perturbation theory. The fermion action is constructed from stout-smeared spatial links, which complicates the calculation considerably. In addition, the full quark-mass dependence of the action parameters is included in this study. We present results for the fermion and gauge aspect ratios for ...

We study string propagation in a spacetime with positive cosmological constant, which includes a circle whose radius approaches a finite value as |t| → ∞, and goes to zero at t = 0. Near this cosmological singularity, the spacetime looks like IR/ZZ. In string theory, this spacetime must be extended by including four additional regions, two of which are compact. The other two introduce new asymp...