D. Jagadeeswara Rao

Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

T. Pooventhiran, Utsab Bhattacharyya, D. Jagadeeswara Rao et al. · Structural Chemistry · 2020 · 69 citations

Chemical Engineering, Different Solvent Atmosphere, Engineering +10

Structural, physico-chemical landscapes, ground state and excited state properties in different solvent atmosphere of Avapritinib and its ultrasensitive detection using SERS/GERS on self-assembly formation with graphene quantum dots

Ali Alsalme, T. Pooventhiran, Nabil Al‐Zaqri et al. · Journal of Molecular Liquids · 2020 · 55 citations

Graphene Nanomeshes, Chemical Engineering, Graphene Quantum Dot +11

Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod

Nabil Al‐Zaqri, T. Pooventhiran, D. Jagadeeswara Rao et al. · Journal of Molecular Structure · 2020 · 49 citations

Conformational Dynamics, Biophysical Modeling, Mechanical Studies +9

Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity

Ali Alsalme, T. Pooventhiran, Nabil Al‐Zaqri et al. · Journal of Molecular Modeling · 2020 · 47 citations · Full text

Reactivity Landscapes, Potential Antiviral Activity, Medicinal Chemistry +12

Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity prediction

P. Surendar, T. Pooventhiran, Nabil Al‐Zaqri et al. · Journal of Molecular Liquids · 2021 · 45 citations

Combinatorial Chemistry, Biochemistry, Natural Sciences +6