The Role of Transition Metal Dopants in Controlling the Electronic Defects in Hematite (Α-Fe2O3) Under Different Thermodynamic Conditions by El Gibally, Hoda Essam Salah El Din

Subjects: “…Density functional theory simulations - Point defects - fixed doping - Kröger Vink Diagrams -thermodynamic sample preparation conditions -hematite photoanodes - single and co-doping effects - metric for effect donor dopants…”
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A Computational Study of the Chemomechanics of Paracetamol Polymorphs: Towards Improving Drug Tabletability by Samra, Karim Nader

Subjects: “…Density Functional Theory…”
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Atomistic Assessment of Drug-Phospholipid Interactions Consequent to Cancer Treatment: A Study of Anthracycline Cardiotoxicity by Elsayed Ahmed, Yara

Subjects: “…Density Functional Theory Calculations…”
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