Some abridgments in chemical calculations

Some problems in loop calculations

We discuss some of the problems that may occur in the calculation of complicated Feynman diagrams. These include the group independent evaluation of color factors, and the summation techniques that are needed for the expansion of diagrams into their Mellin moments.

Some Moment calculations . Vaughan

In Vivo Anti-Leukemia, Quantum Chemical Calculations and ADMET Investigations of Some Quaternary and Isothiouronium Surfactants

Anti-leukemia screening of previously prepared isothiouronium and quaternary salts was performed, and some salts exhibited promising activity as anticancer agents. Quantum chemical calculations were utilized to explore the electronic structure and stability of these compounds. Computational studies have been carried out at the PM3 semiempirical molecular orbitals level, to establish the HOMO-LU...

Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids∗

Quantum chemical calculations are performed to investigate the equilibrium C–COOH bond distances and the bond dissociation energies (BDEs) for 15 acids. These compounds are studied by utilizing the hybrid density functional theory (DFT) (B3LYP, B3PW91, B3P86, PBE1PBE) and the complete basis set (CBS–Q) method in conjunction with the 6311G** basis as DFT methods have been found to have low basis...

Quantum Chemical Calculations on Some Substituted Benzothiazole Derivatives as Corrosion Inhibitors for Brass in Acidic Media

Gas phase and aqueous phase quantum chemical calculations for the inhibition efficiency of some substituted Benzothiazole (BTH) and its 2-methyl (MeBTH), 2-amino (ABTH), 2-mercapto (MBTH) and 2-phenyl (PhBTH) as corrosion inhibitors for brass in HClO4 were investigated by means of the AM1, PM6, MNDO and RM1 semi-empirical SCF molecular orbital methods. The calculated quantum chemical parameters...