I'm a theoretical, computational, and physical chemist with a strong background in data analysis, machine learning models, and data science. My work focuses on developing computational tools and methods for quantum chemistry, molecular simulations, and materials science. I enjoy bridging chemistry with programming to solve complex problems in chemistry, materials (2D, nano crystals, bio, polymers, surface), and biotechnology. Currently, I am working on and interested in intelligent and robust platforms for computational chemistry and materials research discovery.

Here are some of my notable publications:

• Predicting Biomolecule Adsorption on MoS₂ Nanosheets with High Structural Fidelity(Chemical Science, 2022)
• Investigating Competing Inner- and Outer-Sphere Electron-Transfer Pathways in Copper Photoredox-Catalyzed Atom-Transfer Radical Additions: Closing the Cycle (Angewandte Chemie International Edition, 2024)
• Photocatalytic Generation of Alkyl Carbanions from Aryl Alkenes (Nature Catalysis, 2024)
• Sustainable Gold Extraction from Ore and Electronic Waste (Nature Sustainability, 2025)

For a full list, check my Google Scholar profile.

• Programming Languages: C++, Python, Fortran (basic), Bash
• Chemistry and materials tools: Quantum Chemistry (Gaussian, Orca, Molcas, Molpro, ADF, GAMESS, NWCHEM, CP2K, VASP, QE), Molecular Dynamics (Gromacs, LAMMPS), Machine Learning (PyTorch, TensorFlow, Scikit Learn), Data Processing (NumPy, SciPy, Pandas)
• Current research interests: Materials science, photochemical reactions, method development

Here are some of my repositories:

• OpenThermo: A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry output files (Gaussian, Orca, GAMESS, NWCHEM, CP2K, VASP). Implements state-of-the-art methods for accurate thermodynamic predictions (under active development)
• Gaussian-Extractor: High-performance, cluster-safe C++ tool to extract data from Gaussian outputs and create inputs. Runs in parallel with comprehensive error handling. (under active development)
• ComChemKit: A universial C++ program for computational chemistry research (ORCA, NWCHEM, Molpro, etc.) and other utilities. Designed for high-throughput workflows. (under active development)
• OpenMECP: A high-performance Rust implementation of the MECP (Minimum Energy Crossing Point) optimizer for locating crossing points between two potential energy surfaces in quantum chemistry calculations. (under active development)
• Rotbond: Rotbond is program for generating molecular conformers through systematic bond rotations. Rotbond takes an XYZ molecular structure file and rotation parameters, then systematically generates all possible conformers, outputting them as individual XYZ files and a trajectory file for further calculations and visualization. (under active development)
• REST-MD: Python scripts to prepare inputs for Replica Exchange with Solute Tempering (REST) simulations using Gromacs. Ideal for enhanced sampling in biomolecular simulations.
• water-contact-angle: Python code to calculate contact angles of droplets on material surfaces. Versatile for any liquid-solid interface analysis.

Feel free to explore my full list of repositories!