QUITREM - QTNANO - Data-Driven Stabilization of NimPdn–m Nanoalloys: A Study Using Density Functional Theory and Data Mining Approaches- Phys. Chem. Chem. Phys. 26, 22, 15877 (2024)

Description

This dataset contains folders with inputs and outputs for each cluster evaluated in the published study “Data-Driven Stabilization of NimPdn–m Nanoalloys: A Study Using Density Functional Theory and Data Mining Approaches” (DOI: 10.1039/D4CP00672K). The data is organized into the following directories: a) convergence_calculations: this directory contains folders with input and output files used for convergence calculations. b) screening_calculations: this directory contains folders with input and output files used for screening calculations for each cluster. c) final_calculations: this directory contains folders with input and output files used for final calculations for each cluster.

Institutions

Categories

Funders

• Fundação de Amparo à Pesquisa do Estado de Minas Gerais

  Grant ID: APQ-00597-22

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