Hi

I am a researcher and hence a deep tech founder with experience and expertise in both wet and dry lab during my master/PhD/post-Phd research time. My work focuses on advanced materials science and their applications. I enjoy bridging chemistry with programming to solve complex problems in chemistry, materials and biotechnology. Among ~30 publications, several are published in very high impact factor journals such as Nature Catalysis, Angewandte, and JACS.

Research Highlights

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)
• Thermal imaging using sulfur polymer optics (Nature Communications, 2026)

For a full list, check my Google Scholar profile.

Skills & Tools

• Programming Languages: C++, Rust, 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, NanoBiotech materials, photochemical reactions, method development

Projects

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, Q-Chem). Implements state-of-the-art methods for accurate thermodynamic predictions (under active development)
• ScaleCMD: Scalable Engine for Chemistry, Materials, and Drug Discovery, a opensource quantum chemical program in Rust. Implements Quantum chemical methods HF and DFT in Rust (Long-term project under development, private).
• 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)
• RustBerny: RustBerny is a pure Rust implementation of redundant internal coordinate geometry optimization for molecular systems, providing robust capabilities for both local energy minimization via Rational Function Optimization (RFO) and first-order saddle point/transition state searches using Partitioned RFO (P-RFO).
• rmsd: rmsd is a program written in Rust that calculates how different two geometrical structures are. It reads molecular geometries from XYZ or PDB files and reports their root-mean-square deviation (RMSD).
• 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!