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DC5: Theoretical investigation of molecular anions
Comenius University Bratislava (CUB)
My academic journey began during my Bachelor’s studies at Raj Rishi Bhartrihari Matsya University, Alwar, where I developed an interest in chemistry, especially physical chemistry. While my understanding at that stage was basic, it made me curious about how molecular processes can be explained using theoretical approaches.
To explore this further, I pursued my Master’s degree in Chemistry at Malaviya National Institute of Technology (MNIT), Jaipur. During my master’s, I became more interested in theoretical and computational chemistry. I worked on my master’s thesis under the supervision of Dr. Pradeep Kumar, where I studied excited-state relaxation pathways of push–pull nitro-stilbene in water using both implicit and explicit solvation models. This project helped me understand concepts like charge transfer, excited states, and the role of the solvent environment using DFT and TD-DFT methods.
After my thesis, I continued working in the same research group to improve my understanding and gain more hands-on experience. I also completed a research internship on CO₂ activation via carbene intermediates, which gave me some exposure to reaction mechanisms and computational analysis.
I am particularly interested in theoretical studies of molecular systems, especially molecular anions and their role in spectroscopy. Through the PANIONS project, I hope to strengthen my fundamentals, gain deeper research experience, and learn how theoretical work connects with experiments. I also look forward to working in an international environment and developing as a researcher.
Supervisor: Assoc. Prof. Lukáš F. Pašteka
Radboud University, Netherlands
Supervisor: Sandra Brünken
Duration: 2 months
Purpose: Insight into experimental spectroscopy methods applied to molecular anions
Q-Chem, Inc. in Pleasanton, USA
Supervisor: A. Krylov
Duration: 2 months
Purpose: Exposure to industrial application of theoretical and computational quantum chemistry