Theoretical & Computational Chemistry

Exploring Molecular Dynamics

I am a Research Scholar at Banaras Hindu University specializing in the nonadiabatic dynamics of photochemical reactions. My work involves leveraging high-performance computing and developing Python tools to unravel the complexities of excited-state processes.

My Research LinkedIn
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Core Research Areas

Excited-State Dynamics

Investigating the mechanisms of spin crossover and photodissociation in chemical systems after they absorb light.

Trajectory Surface Hopping

Employing multiconfigurational methods with molecular dynamics to simulate molecules traversing electronic states.

Computational Tooling

Developing Python tools like ConeZen, a toolkit for visualizing conical intersection topology, to streamline research.

Visit ConeZen →

My Digital Toolkit

Programming & Environment

Python Bash Scripting Linux Terminal Ubuntu 24.04 CentOS 7 Slurm (sbatch)

Computational Chemistry

Gaussian 16 ORCA OpenMolcas SHARC VASP Quantum Espresso Gromacs

Analysis, Visualization & Docs

NumPy, SciPy, Pandas Matplotlib & Gnuplot GaussView & Avogadro Jmol & Chemcraft LaTeX Office Suites

Languages

  • Assamese — Native
  • English — Professional
  • Hindi — Conversational

Academic Journey

Ph.D. in Chemistry

Banaras Hindu University, Varanasi (2022 - Present)

Masters in Chemistry

Central University of Punjab, Bathinda

Bachelor of Science in Chemistry

DHSK College, Dibrugarh

Higher Secondary

Salt Brook Academy, Dibrugarh

10th standard (HSLC)

Jatiya Bidyalay Chabua, Dibrugarh, Assam

Selected Publications

Improved DSSC performance with Euphorbia milii red flower acidic extract...

Srivastav, N., Dihingia, K., Patel, H., et al. (2025). Next Materials.

View Publication

Lighting the Path: A Sustainable Catalyst Free Approach Toward Trifluoromethylation...

Gupta, N., Ahmed, I., Gupta, A. K., Dihingia, K., et al. (2025). ChemistrySelect.

View Publication

Poster Presentations

Photodissociation dynamics of Nitromethane at 193 nm

Presented at: Theoretical Chemistry Symposium (TCS), IIT Madras (2023)

Photodissociation dynamics of acetone: A trajectory surface hopping study

Presented at: BSCI 2022, Department of Chemistry, Banaras Hindu University (2022)

Get In Touch

I am always open to discussing new research, computational methods, or connecting with fellow scientists. Please feel free to reach out.

📧 Email kalpa@bhu.ac.in 📄 ORCID View Profile 🔗 LinkedIn Connect