QTNano - Combining DFT Calculations and Clustering Techniques to Screen Organic Monovalent Cations for Applications in Halide Perovskite Solar Cells - ACS Omega, 2026

Specifically, the dataset comprises 134 distinct organic molecules, a pristine 0D lead-iodine-cesium perovskite model, and the corresponding passivated systems featuring each organic molecule interacting with the perovskite.

All structural and electronic properties were obtained via Density Functional Theory (DFT) calculations using the FHI-aims code, with post-processing and data analysis performed in Python. Repository Contents: 1) README: Instructions for navigating the directory structure and understanding the molecule identification (ID) system. 2) structure_ID_name_SMILES.csv: A mapping table that correlates each molecule's unique identification number (ID) with its chemical name and SMILES representation. 3) pbe_lt2_fhi-aims/: Geometry optimization data.