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Comparison of electrostatic potential obtained from different atomic point charges calculation methods for a large set of molecules
(World Stientific Publishing, 2021)
The Electrostatic Potential is of great importance in chemical reactivity since it is closely related to many of molecular properties. Despite the fact that there are significant improvements in the quantum mechanical ...
Synthesis and molecular docking studies of novel triazole derivatives as antioxidant agents
(Bentham Science Publ Ltd, 2020)
A series of 1,2,4-triazole and 1,2,4- thiadiazole derivatives were prepared starting from ethyl 4-(3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoate. Firstly, both ethyl ester groups were simultaneously transformed ...