A Combined Molecular Dynamics and First Principles Study on Aggregation and Adsorption of Triphenylamine Dyes: From Solution to Semiconductor Surface

The input and output files of Gaussian, CP2K, and GROMACS jobs associated with the manuscript entited "A Combined Molecular Dynamics and First Principles Study on Aggregation and Adsorption of Triphenylamine Dyes: From Solution to Semiconductor Surface".

Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2025-07-23
DOI
https://doi.org/10.5281/zenodo.16366710
Primary Topic
Surface Chemistry and Catalysis
Type
article
Field-Weighted Citation Impact
0.00
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article

A Combined Molecular Dynamics and First Principles Study on Aggregation and Adsorption of Triphenylamine Dyes: From Solution to Semiconductor Surface

Zenodo (CERN European Organization for Nuclear Research)
Surface Chemistry and Catalysis
article

A Combined Molecular Dynamics and First Principles Study on Aggregation and Adsorption of Triphenylamine Dyes: From Solution to Semiconductor Surface

article en

Abstract

The input and output files of Gaussian, CP2K, and GROMACS jobs associated with the manuscript entited "A Combined Molecular Dynamics and First Principles Study on Aggregation and Adsorption of Triphenylamine Dyes: From Solution to Semiconductor Surface".

Zenodo (CERN European Organization for Nuclear Research)
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Openalex Percentile: Top 55%
Surface Chemistry and Catalysis
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A Combined Molecular Dynamics and First Principles Study on Aggregation and Adsorption of Triphenylamine Dyes: From Solution to Semiconductor Surface · Zenodo (CERN European Organization for Nuclear Research) (2025) | TGRS Research Map | TGRS