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Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition Metal-Based Species

[Image: see text] This work reports the thermochemistry calculations for solid-phase periodic models of ten popular transition metal-based species. These model structures were refined to stable geometry by geometric optimization along with calculating the thermodynamic properties including enthalpy,...

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Detalles Bibliográficos
Autores principales:	Arshad, Muhammad Fahad, Wu, Ling-Nan, El Kasmi, Achraf, Qin, Wu, Tian, Zhen-Yu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8427637/ https://www.ncbi.nlm.nih.gov/pubmed/34514225 http://dx.doi.org/10.1021/acsomega.1c02178

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