More recently medical chemistry research has been focused on proteins that drive and controlcell cycle progression. Among them, the cyclin dependent kinases (cdk’s) are a group ofserine/threonine kinases, which rule the transition between successive stages of the cell cycle. Theactivity of cdk’s is regulated by multiple mechanisms, including binding to cyclins, which is a broadclass of positive...

Recently, codes over some special finite rings especially chain rings have been studied. More recently, codes over finite non-chain rings have been also considered. Study on codes over such rings or rings in general is motivated by the existence of some special maps called Gray maps whose images give codes over fields. Quantum error-correcting (QEC) codes play a crucial role in protecting quantum ...

the research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. these materials are promising for optoelectronic device technology such as solar cells. on the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. the co...

In earlier studies (Gross and Seybold, Int J Quantum Chem, 2001, 85, 569; Gross et al., Int J Quantum Chem, 2002, 90, 445), it was shown that variations in several calculated quantum chemical charge and energy parameters were strongly correlated with the pKa variations in a set of substituted phenols. Here, we examine whether this approach can be extended to the pKas of a diverse set of more co...

In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

We obtain the parameters of the exciton scattering (ES) model from the quantum-chemical calculations of the electronic excitations in simple phenylacetylene-based molecules. We determine the exciton dispersion and the frequency-dependent scattering matrices which describe scattering properties of the molecular ends as well as of meta- and orthoconjugated links. The extracted functions are smoot...