This repository collects input and output file details for research paper simulations, supporting reproducibility and open science.
Each entry includes links to the original publication and associated GitHub repository containing simulation scripts, input/output files, and analysis tools.
| No. | Title & Link | GitHub | Year | Journal |
|---|---|---|---|---|
| 1 | Double-layer distribution of hydronium and hydroxide ions in the air-water interface | 🔗 GitHub | 2024 | ACS Phys. Chem Au |
| 2 | Intramolecular and water mediated tautomerism of solvated glycine | 🔗 GitHub | 2024 | J. Chem. Inf. Model. |
| 3 | Hydroxide and hydronium ions modulate the dynamic evolution of nitrogen nanobubbles in water | 🔗 GitHub | 2024 | J. Am. Chem. Soc. |
| 4 | Propensity of water self-ions at air(oil)-water interfaces revealed by deep potential molecular dynamics with enhanced sampling | 🔗 GitHub | 2025 | Langmuir |
| 5 | Modulation of electric field and interface on competitive reaction mchanisms | 🔗 GitHub | 2025 | J. Chem. Theory Comput. |