# research

**Repository Path**: pfsuo/research

## Basic Information

- **Project Name**: research
- **Description**: No description available
- **Primary Language**: Unknown
- **License**: Not specified
- **Default Branch**: main
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2026-04-27
- **Last Updated**: 2026-04-27

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# 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](https://pubs.acs.org/doi/10.1021/acsphyschemau.3c00076) | [🔗 GitHub](https://github.com/Zhang-pchao/DoubleLayerAirWater) | 2024 | *ACS Phys. Chem Au* |
| 2 | [Intramolecular and water mediated tautomerism of solvated glycine](https://pubs.acs.org/doi/10.1021/acs.jcim.4c00273) | [🔗 GitHub](https://github.com/Zhang-pchao/GlycineTautomerism) | 2024 | *J. Chem. Inf. Model.* |
| 3 | [Hydroxide and hydronium ions modulate the dynamic evolution of nitrogen nanobubbles in water](https://pubs.acs.org/doi/10.1021/jacs.4c06641) | [🔗 GitHub](https://github.com/Zhang-pchao/N2BubbleIon) | 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](https://pubs.acs.org/doi/full/10.1021/acs.langmuir.4c05004) | [🔗 GitHub](https://github.com/Zhang-pchao/OilWaterInterface) | 2025 | *Langmuir* |
| 5 | [Modulation of electric field and interface on competitive reaction mechanisms](https://doi.org/10.1021/acs.jctc.5c00705) | [🔗 GitHub](https://github.com/Zhang-pchao/research/tree/main/GlycineEfield) | 2025 | *J. Chem. Theory Comput.* |
| 6 | [Thermal response of nanobubble suspensions under freeze–thaw cycles through experiment and molecular dynamics simulations](https://doi.org/10.1021/acsami.5c17584) | [🔗 GitHub](https://github.com/Zhang-pchao/research/tree/main/GMX_Ethanol_N2_H2O_Slab) | 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](https://doi.org/10.1039/D5TA09029F) | [🔗 GitHub](https://github.com/Zhang-pchao/research/tree/main/OPES-DPMD-NRR) | 2026 | *J. Mater. Chem. A* |
| 8 | [Nanobubble nucleation and dissolution near the anatase (101)–water interface](https://doi.org/10.1021/jacs.6c05480) | [🔗 GitHub](https://github.com/Zhang-pchao/research/tree/main/OPES-DPMD-Bubble-TiO2) | 2026 | *J. Am. Chem. Soc.* |