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…”
Get full text

Fundamental Palladium Catalyzed Oxidative Addition Reactions by Moloto, Bryan Phuti

Subjects: “…Density functionals…”
Get full text

A DFT study of the catalytic hydrocyanation of ethylene with nickel complexes by Heydenrych, Greta

Subjects: “…Density functionals…”
Get full text

Understanding the origin of 35/37Cl and 16/18O isotope effects on 195Pt and 103Rh NMR nuclear shielding in selected Pt(IV) and Rh(III) complexes : a DFT study by Davis, John Christopher

Subjects: “…Density functionals…”
Get full text

On the computational modelling of prolyl–peptide cis–trans Isomerisation: benchmarking DFT approaches with N–acetylproline methylamide by Lategan, Francois Adriaan

Subjects: “…Density functionals -- Computer simulation…”
Get full text

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

Subjects: “…Density Functional Theory…”
Get full text
Get full text

Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene

Subjects: “…Density functional theory (DFT)…”
Get full text

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…”
Get full text
Get full text

Novel Photonic Structures and Materials by Fawzy, Samar

Subjects: “…Density Functional Theory…”
Get full text
Get full text

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…”
Get full text

Polar ordering of guest molecules in host-guest inclusion complexes by Bezuidenhout, Charl Xavier

Subjects: “…Density functional theory…”
Get full text

Generalised beta type II distributions - emanating from a sequential process

Subjects: “…Density functions…”
Get full text

A kinetic and thermodynamic study of procyanidin oligomer conformation by 1H NMR and DFT by O'Kennedy, Sean James

Subjects: “…Density functional theory…”
Get full text

Density functional calculation of simple molecules by Olaoye, Olufemi Opeyemi.

Subjects: “…Density functional calculation…”
Get full text

Generalised density function estimation using moments and the characteristic function by Esterhuizen, Gerhard

Subjects: “…Probability density functions…”
Get full text

Computational insights into charged dopant-vacancy defect complexes in graphane for nanotechnology applications

Subjects: “…Density functional theory…”
Get full text

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…”
Get full text