DFT and molecular docking investigations of oxicam derivatives by Y.Shyma Mary, Y.Sheena Mary, K.S. Resmi, Renjith Thomas

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Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues by Y. Shyma Mary, Y. Sheena Mary, K.S. Resmi, Veena S. Kumar, Renjith Thomas, B. Sureshkumar

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Synthesis, crystal structure, molecular dynamics, docking and in-vitro studies of cyclododecanonethiosemicarbazone, a promising anti tuberculosis agent by Jisha George, G. Rathika Nath, Y. Sheena Mary, Y. Shyma Mary, Jamelah S. Al-Otaibi, K. Rajesh

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Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea by K. Haruna, Veena S. Kumar, Y. Sheena Mary, S.A. Popoola, Renjith Thomas, M.S. Roxy, A.A. Al-Saadi

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Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene by Veena S. Kumar, Y. Sheena Mary, Kiran Pradhan, Dhiraj Brahman, Y. Shyma Mary, Goncagül Serdaroğlu, Ali Shokuhi Rad, M.S. Roxy

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Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin by G. Venkatesh, S. Haseena, P. Vennila, Yudibeth Sixto-López, V. Siva, J.N. Cheerlin Mishma, S. Abul Kalam Azad, Y. Sheena Mary

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Multifaceted Study of a Y‑Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics by Krishna Murthy Potla, Poojith Nuthalapati, Jahnavi Thokala Sasi Mohan, Francisco A. P. Osório, Clodoaldo Valverde, Suneetha Vankayalapati, Suchetan Parameshwar Adimule, Sanja J. Armaković, Stevan Armaković, Y. Sheena Mary

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