DFT and molecular docking investigations of oxicam derivatives

por Mary, Y.Shyma, Mary, Y.Sheena, Resmi, K.S., Thomas, Renjith
Publicado 2019

Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues

por Mary, Y. Shyma, Mary, Y. Sheena, Resmi, K.S., Kumar, Veena S., Thomas, Renjith, Sureshkumar, B.
Publicado 2019

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations

por Al-Otaibi, Jamelah S., Mary, Y. Sheena, Mary, Y. Shyma, Devi, R. Niranjana, Soman, Sreejit
Publicado 2022

Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

por Kumar, Veena S., Mary, Y. Sheena, Pradhan, Kiran, Brahman, Dhiraj, Mary, Y. Shyma, Serdaroğlu, Goncagül, Rad, Ali Shokuhi, Roxy, M.S.
Publicado 2020