Thermodynamic behavior of pyrimidine derivatives on multilayer Fe crystal structure: Molecular dynamics and surface layer interaction

Thermodynamic behavior of pyrimidine derivatives on multilayer Fe crystal structure: Molecular dynamics and surface layer interaction

This study aimed to evaluate the structural, electronic, and adsorption behavior of a series of O- and S-pyrimidine derivatives, substituted with NO₂, Cl, Br, and OH groups, as potential inhibitors on a designed multilayered Fe surface. A comprehensive computational approach was employed, including...

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Main Authors: Ghadah H. Alwan, Maysaa A. Mohammed, Muntadher H. Al-Ameri, Amira A. Abduljaleel, Safa H. Mohammed, Hasan R. Obayes, Doaa S. El Sayed, Ali Abdullah Issa
Format: Article
Language:English
Published: Elsevier 2025-09-01
Series:Chemical Thermodynamics and Thermal Analysis
Subjects:
Adsorption
Pyrimidine
Heterocyclic
Simulation
MEP analysis
Online Access:http://www.sciencedirect.com/science/article/pii/S2667312625000495
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