in the present work, the regioselectivity for a series of diels–alder reactions (4 reactions) has beenstudied using hardness, electrophilicity and polarizability of products.furthermore,thermodynamicand kinetic calculations have been done. in all results predicted pararegioisomer is more favorableregioisomerinthese investigated reactions.all calculations have been done at the dft-b3lyp/6-31g(d)...

Surface science is key to understanding the properties of a wide range materials for energy applications, from catalysts solar cells battery components. Computational modelling based on quantum mechanics often used calculate surface materials, which in turn determine their stability and performance. The maturity these “first-principles” methods, coupled with huge amount computational power acce...