First principles insights on CO adsorption on metal surfaces by Gameel, Kareem

Subjects: “…Density Functional Theory…”
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Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene

Subjects: “…Density functional theory (DFT)…”
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A Computational Study of CoCrFeNiTi High Entropy Alloys: Phase Diagrams, Thermodynamics, and Mechanical Properties from CALPHAD and First Principles by Anis, Geraldine

Subjects: “…Density functional theory…”
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Novel Photonic Structures and Materials by Fawzy, Samar

Subjects: “…Density Functional Theory…”
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First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects

Subjects: “…Density functional theory…”
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Polar ordering of guest molecules in host-guest inclusion complexes by Bezuidenhout, Charl Xavier

Subjects: “…Density functional theory…”
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A kinetic and thermodynamic study of procyanidin oligomer conformation by 1H NMR and DFT by O'Kennedy, Sean James

Subjects: “…Density functional theory…”
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Density functional calculation of simple molecules by Olaoye, Olufemi Opeyemi.

Subjects: “…Density functional calculation…”
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Computational insights into charged dopant-vacancy defect complexes in graphane for nanotechnology applications

Subjects: “…Density functional theory…”
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Synthesis and characterisation of silver(I) halo-pyridyl compounds: a study of the prominent NCIs that govern crystal packing by Theunissen, Tristan

Subjects: “…Density functional theory…”
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A DFT study concerning Van der Waals driven Self /Hetero-association reactions of [PtII(1,10-Phenanthroline)(N-pyrrolidyl-N-(2,2- dimethyl-propanoyl)thiourea)]+ and Fluoranthene by Greyling, Barend Petrus

Subjects: “…Density functionals…”
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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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Fundamental Palladium Catalyzed Oxidative Addition Reactions by Moloto, Bryan Phuti

Subjects: “…Density functionals…”
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A DFT study of the catalytic hydrocyanation of ethylene with nickel complexes by Heydenrych, Greta

Subjects: “…Density functionals…”
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Generalised beta type II distributions - emanating from a sequential process

Subjects: “…Density functions…”
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