Research Corner

"The important thing is to never stop questioning. Curiosity has its own reason for existence."

-Albert Einstein

Our Research Interests

Our research primarily focuses on investigating structural and photophysical properties of various organic molecules through state-of-the-art electronic structure calculation methods and molecular dynamics simulation approaches to elucidate their application as efficient photosensitizers for photodynamic therapy.

In addition, we are also interested in exploring through computational methods, a diverse range of domains, including optoelectronics (Dye-Sensitized Solar Cells), global optimization techniques (Genetic Algorithm) and material science (Radiation Effects).

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What we do...

Photosensitizers for PDT

Exploring the potential of a few organic chromophores as probable photosensitizers for photodynamic therapy.

Electronic Structure Calculations

Employing state-of-the-art quantum mechanical techniques to study photophysical properties (UV-Vis, Raman, Non-linear spectra).

Molecular Dynamics Simulations

Applying molecular docking and molecular dynamics simulations to investigate protein-ligand interactions for biological applications.

Recognitions for our work...

PCCP special issue (Mar. 2025)

One of Swati's works got selected for the PCCP Women's day special issue.

Best poster at IDRM (Feb. 2025)

Tejendra received the best poster award in the Inter Departmental Research Meet organised by IIT Bhilai.

Best poster at CTTC (Oct. 2024)

Neelam received the best poster award in the Current Trends in Theoretical and Computational Chemistry symposium organised by BARC, Mumbai.

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