Journal of Prescribing PracticeVol. 3, No. 3 Calculation SkillsCOVID-19 vaccine calculationsJanice DaviesJanice DaviesE-mail Address: [email protected]Pharmacist Co-Course Leader – Non Medical University Central LancashireSearch for more papers by this authorJanice DaviesPublished Online:12 Mar 2021https://doi.org/10.12968/jprp.2021.3.3.106AboutSectionsView articleView Full TextPDF/EPUB ToolsAd...

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...