First Principles Calculations on Atomistic Mechanisms of Surface/Interface-Induced Properties and Database Construction. Communications in Computational Chemistry, [S. l.], v. 7, n. 1, p. 71–80, 2025. DOI: 10.4208/cicc.2025.74.01. Disponível em: https://www.global-sci.com/index.php/cicc/article/view/23005. Acesso em: 5 dec. 2025.