QTNano - Exploring the Adsorption Properties of Small Molecules on CeZr-Based Nanoclusters - ACS Omega 2025, 10, 42746−42759.

Name: QTNano - Exploring the Adsorption Properties of Small Molecules on CeZr-Based Nanoclusters - ACS Omega 2025, 10, 42746−42759.
Creator: Raquel Bezerra
Published: 2025-10-01T00:57:12.495Z
Keywords: Density Functional Theory

Bezerra, Raquel; V. Calderan, Felipe; Felício-Sousa, Priscilla; Peraça, Carina; G. Quiles, Marcos; Da Silva, Juarez L. F.

doi:10.17632/9rtt5dj8k4.1

QTNano - Exploring the Adsorption Properties of Small Molecules on CeZr-Based Nanoclusters - ACS Omega 2025, 10, 42746−42759.

Published: 1 October 2025| Version 1 | DOI: 10.17632/9rtt5dj8k4.1

Contributors:

, Felipe V. Calderan,

, Carina Peraça,

,

Description

The following directories contain the data related to the DFT calculations used in the analysis described in the research article "Exploring the Adsorption Properties of Small Molecules on CeZr-Based Nanoclusters ", published in ACS Omega and accessible at https://doi.org/10.1021/acsomega.5c05036 .

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Fundação de Amparo à Pesquisa do Estado de São Paulo
Brazil
Grant ID: 2017/11631-2, 2018/21401-7, 2022/09285-7, and 2021/03357-3
Coordenação de Aperfeicoamento de Pessoal de Nível Superior
Brazil
Grant ID: Finance Code 001

QTNano - Exploring the Adsorption Properties of Small Molecules on CeZr-Based Nanoclusters - ACS Omega 2025, 10, 42746−42759.

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