Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach
MK Chaudhary, A Srivastava, KK Singh… - Computational and …, 2020 - Elsevier
Molecular stability, fundamental chemical reactive sites, global reactivity descriptors in
frovatriptan molecule have been investigated by using computational evaluation and …
frovatriptan molecule have been investigated by using computational evaluation and …
Improving the electronic and optical properties of silicene by doping with transition metals–A DFT investigation
PK Devi, KK Singh - Computational and Theoretical Chemistry, 2025 - Elsevier
The density functional method is used to study the structural, electronic, and optical
properties of pristine silicene and, also the modification happened in these properties due to …
properties of pristine silicene and, also the modification happened in these properties due to …