Embedded Files
On Going Projects
On Going Projects
Project 1
This study employs density functional theory (DFT) to explore the structural, electronic, and optical properties of a benzylidene-based Schiff base derivative. The effects of solvent polarity on molecular geometry, stability, and nonlinear optical behavior are analyzed alongside topological and electrostatic characteristics. Additionally, drug-likeness and pharmacokinetic properties are evaluated, highlighting the compound’s potential for applications in materials and medicinal chemistry.
Structural, Electronic, and Optical Properties; Solvent Polarity Effects and Topological/Electrostatic Characteristics; Drug-Likeness, Pharmacokinetic Profile, and Potential Applications in Materials and Medicinal Chemistry
Project 2
This work reports the synthesis and computational investigation of a Schiff base compound. Experimental and DFT analyses were used to study its structure, stability, and electronic properties, while molecular modeling and pharmacokinetic predictions suggest promising chemical stability and potential biological activity.
Per-Residue Energy Decomposition Analysis Over Simulation Frames; Synthetic Route for Schiff Base Compound 1; Combined Spectroscopic, DFT, and Pharmacokinetic Analysis of Schiff Base Compound; Time-Resolved Event Frequency Analysis
Project 3
Graph Neural Networks (GNN) were utilized to model and predict the structural, electronic, and electrochemical properties of supercapacitor materials, providing deeper insights into charge storage mechanisms and guiding the design of next-generation high-performance energy storage devices.
Page updated
Google Sites
Report abuse