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Subject: DFT Year: 2018 Language: Inglés Repository: 57

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Title: Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations
Author: Celin Mancera, William Enrique / López Pérez, William / González García, Alvaro / Ramírez Montes, Luz / González Hernández, Rafael J.
Language: Inglés
Repository: 57
Subject: DFT / Electronic structure / GaP / Structural and elastic stability / Thermodynamic properties

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Title: Molecular Modeling Studies Of Bromopyrrole Alkaloids As Potential Antimalarial Compounds: A DFT Approach
Author: Flores, Maryury C / Marquez Brazon, Edgar Alexander / Mora, Jose R
Language: Inglés
Repository: 57
Subject: Antimalarial / Computational Study / DFT / HOMO / Nitrogen Compounds / QSAR

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