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...

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

In this research at the first, xylometazoline hydrochloride drug (XY) and its fullerene connected form (FXY) were optimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at the B3LYP/6-31G* quantum chemistry level, in the gas phase and the liquid phase. These calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

In a confining, renormalisable, Dyson-Schwinger equation model of two-flavour QCD we explore the chemical-potential dependence of the dressed-quark propagator, which provides a means of determining the behaviour of the chiral and deconfinement order parameters, and low-energy pion observables. We find coincident, first order deconfinement and chiral symmetry restoration transitions at μc = 375M...

After giving an overview of recently invented methods for simulating lattice QCD at small µ/T , we discuss some results for bulk thermodynamic quantities of QCD matter coming from those methods. We focus on the transition line and the critical endpoint in the QCD phase diagram.