We are an undergraduate research group that aims to achieve excellence in Training, Research, Innovation and Commercialization (TRIAC)

Theoretical investigations on intramolecular proton transfer in Diazepam:Explored the plausible mechanism for ground-state and excited-state keto-enol and keto-imino tautomerism using density functional theory (DFT), B3LYP functional and 6-311G++(d,p) basis set.The vertical excitation energies of the tautomers in the gas phase and solvents (water, ethanol and DMF) were calculated using the TD-DFT method.Analysis of the Potential energy curves for a ring rupture coordinate (C-H Bond) for S(0), S(1), S(2) states by partial optimization and calculation of the vertical transition energiesto the excited states by TD-DFT method.

Working at LDS Lab with Dr. Surendra B Anantharaman on novel hybrid inorganic-organic materials for optoelectronic applications

Study of two-dimensional MOF on a nanopatterned substrate:Optimized and studied the growth pattern of MOF thin film on ITO and NiOx substrates using dip coating process.Characterization tools such as XRD, SEM, UV-visible spectroscopy, PL spectroscopy, and AFM were used to understand themechanism of growth and optical properties.An optimized spin-coating technique was used to transform the active MOF layer into a perovskite.

Theoretical study of the triplet-state formation pathways using Gaussian 09W:Explored the triplet-state formation pathways of three fluorescent dyes with increasing order of bromine atoms -- Fluorescein, 4,5-dibromofluorescein, and Eosin Y.Each molecule was optimized using density functional theory calculations within B3LYP/6-31G (basis set) with a default setting, and TDDFT calculations with and without solvents were performed using B3LYP and CAMB3LYP methods. A comparison of the obtained excitation energy with the available experimental results will be made.

I was been selected to participate in the Research Internship under the VRITIKA event sanctioned by Accelerate Vigyan, SERB, Department of Science and Technology, Government of India.Fabrication of 2D-Perovskite solar cell & DFT calculation of electronic properties of CsPbBr3:Fabricated solar cell using optimized spin coating technique of PEDOT: PSS & (BA)2(MA)Pb2I7 on FTO glass substrate.Characterization of the device was done by FE-SEM and QE-R systems to obtain the coverage, EQE, IQE, and reflectance, respectively.Quantum Espresso software was used to determine the electronic properties of CsPbBr3 using the Perdew-Burke-Ernzerh (PBE) method.

3D conformational analysis of Disubstituted Cyclohexanes & Stereochemical Representations of Steroids:Various features and commands of the Jmol application were used to visualize the conformers of disubstituted cyclohexane.Animations for various elimination reactions and effects on the reaction mechanism of axially and equatorially substituted cyclohexane were also animated.The analysis of protein-steroid (ligand) using Jmol was also explored.

Searching Potential Inhibitors against BA.2 Omicron Variant:Virtual Screening of 106 ligands from 35 alkaloids, 49 flavonoids, and 22 retinoids, was performed through in silico ADMET, molecular docking, and molecular dynamics (MD) simulations to identify the potential hits that can inhibit the effect of the BA.2 sub-variant of omicron SARS-CoV 2.Homology modeling of the proteins was done using the Swiss-Modeller server and validated using the UCLA-DOE-LAB server.Vina Perl script was used for docking. All the analysis was done using Biovia Discovery Studio Visualizer v2021.The best-docked structure was further used for MD simulations and free energy calculations for 50 ns using GROMACS and gmmpbsa code, respectively.

Drinking Water Quality Management for Sustainable Development:A complete study on the development of quality of drinking water, rural-based water purification techniques, low-cost water filtration techniques, and a proposal for making a low-cost water filter has been made.

A review of recent advances in carbon quantum dots in biosensing and metal-ion detection applications:Rigorously studied the unique properties of carbon quantum dots (CQDs), making it a new class of nanotool in biomedical applications like biosensing and metal-ion detection.A mini-review report on the recent advances (2019- 2021) of CQDs in metal-ion detection was formulated.

Investigation of global model in plasma-aided deterministic nanofabrication:Our main aim was to advocate a deterministic approach for plasma-aided nanofabrication and the application of its building and working units.A numerical model was built using COMSOL for a better and deterministic nano-fabrication approach.