the influence of cation-π interactions on the strength and nature of intramolecular o...h hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (hba) compound. ab initio calculations have been performed at mp2/6-311++g** level of theory. vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...

We study the implications of quantum fluctuations of a dispersive medium, under steady rotation, either in or out of thermal equilibrium with its environment. A rotating object exhibits a quantum instability by dissipating its mechanical motion via spontaneous emission of photons, as well as internal heat generation. Universal relations are derived for the radiated energy and angular momentum a...

Customer service level is of prime importance in today competitive world and has various dimensions with delivery quality being one of the most important ones. Delivery quality has several parameters such as deliver time window options, time window size, etc. In this paper we focus on one of these parameters, namely time window setting. It has a direct impact upon customer satisfaction and busi...

In the present study we focused on the electronic and structural properties of Na and Mg adsorption on the surface of the (6, 6) armchair SiCNTs. The adsorption energy (Eads), band gap energy (Eg), partial density of state (PDOS), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (S), work function values (φ) and work function change (Δφ) are calculated by...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...