Based on the normalized elimination of the small component relativistic formalism, a new approach to the calculation of hyperfine structure parameters of paramagnetic molecules is developed and implemented. The new method is tested in the calculation of the isotropic hyperfine structure constant for a series of open-shell molecules containing mercury. The results of calculations carried out in ...

The calculation of molecular quantum similarity measures using the molecular electron density requires the electron density and molecular alignment between two molecules. To obtain meaningful quantum similarity matrices, the electron density should be calculated efficiently and accurately and the alignment should be internally consistent. The internal consistency of the alignment for a series o...

the use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. the differences in the stacking energies of variousaromatic molecular structures are found significant. it is also very important for identifying the mostfavor...

the adhesion molecules are involved in adhesion of leukocytes to endothelial cells and other immune cells. not only adhesion molecules have membrane form, but they also have soluble form. in this paper, we attempted to investigate the concen¬tration of soluble adhesion molecules in the type 1 diabetic patients (n = 40) and healthy subjects (n = 10). the results indicated that there was an incre...

2. Research Activities Developing a Molecular Theory and Software for Predicting Reactions and Properties of Molecules 2.1. Original molecular science theory to explore new materials and drugs An atomicand molecular-level understanding of drug actions and the mechanisms of a variety of chemical reactions will provide insight for developing new drugs and materials. Although a number of diverse e...