Research Reproducibility Archive

This repository curates the computational assets underlying recent publications on aqueous interfaces, biomolecular tautomerism, and electric-field-driven chemistry. The goal is to make simulation inputs, trained models, and analysis workflows permanently accessible so that other researchers can reproduce and extend the studies with minimal friction.

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Published Works

Each entry links to the original article and the companion GitHub repository where input/output files, scripts, and post-processing notebooks are maintained.

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 mechanisms	🔗 GitHub	2025	J. Chem. Theory Comput.
6	Thermal response of nanobubble suspensions under freeze–thaw cycles through experiment and molecular dynamics simulations	🔗 GitHub	2025	ACS Appl. Mater. Interfaces
7	Solvent effect on the electrocatalytic nitrogen reduction reaction: a deep potential molecular dynamics simulation with enhanced sampling for the case of the ruthenium single atom catalyst	🔗 GitHub	2026	J. Mater. Chem. A