Results for "Density functionals" Showing 1 - 23 results of 23 Laminas_Feed_Writer 2 (https://getlaminas.org) https://search.frelip.org/Search/Results?sort=last_indexed+desc&limit=50&lookfor=%22Density+functionals%22&type=Subject&lng=en 23 0 50 On the computational modelling of prolyl–peptide cis–trans Isomerisation: benchmarking DFT approaches with N–acetylproline methylamide Wed, 10 Jun 2026 12:45:22 +0000 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F134669 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F134669 Lategan, Francois Adriaan Thesis 2025 Lategan, Francois Adriaan 0 A kinetic and thermodynamic study of procyanidin oligomer conformation by 1H NMR and DFT Wed, 10 Jun 2026 12:44:20 +0000 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F98054 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F98054 O'Kennedy, Sean James Thesis 2015 O'Kennedy, Sean James 0 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 Wed, 10 Jun 2026 12:44:18 +0000 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F95484 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F95484 Davis, John Christopher Thesis 2013 Davis, John Christopher 0 A DFT study of the catalytic hydrocyanation of ethylene with nickel complexes Wed, 10 Jun 2026 12:43:54 +0000 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F21456 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F21456 Heydenrych, Greta Thesis 2012 Heydenrych, Greta 0 Polar ordering of guest molecules in host-guest inclusion complexes Wed, 10 Jun 2026 12:43:35 +0000 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F18107 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F18107 Bezuidenhout, Charl Xavier Thesis 2011 Bezuidenhout, Charl Xavier 0 Generalised density function estimation using moments and the characteristic function Wed, 10 Jun 2026 12:43:33 +0000 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F1001 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F1001 Esterhuizen, Gerhard Thesis 2010 Esterhuizen, Gerhard 0 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 Wed, 10 Jun 2026 12:42:04 +0000 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F106949 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F106949 Greyling, Barend Petrus Thesis 2019 Greyling, Barend Petrus 0 Fundamental Palladium Catalyzed Oxidative Addition Reactions Wed, 10 Jun 2026 12:41:31 +0000 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F129048 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F129048 Moloto, Bryan Phuti Thesis 2023 Moloto, Bryan Phuti 0 Density functional calculation of simple molecules Wed, 10 Jun 2026 12:41:25 +0000 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F20345 https://search.frelip.org/Record/oai:scholar.sun.ac.za:10019.1%2F20345 Olaoye, Olufemi Opeyemi. Thesis 2012 Olaoye, Olufemi Opeyemi. 0 Computational insights into charged dopant-vacancy defect complexes in graphane for nanotechnology applications Wed, 10 Jun 2026 12:39:05 +0000 https://search.frelip.org/Record/oai:repository.up.ac.za:2263%2F102923 https://search.frelip.org/Record/oai:repository.up.ac.za:2263%2F102923 Thesis 2025 0 Van der Waals density functional studies of hydrogenated and lithiated bilayer graphene Wed, 10 Jun 2026 12:38:57 +0000 https://search.frelip.org/Record/oai:repository.up.ac.za:2263%2F40220 https://search.frelip.org/Record/oai:repository.up.ac.za:2263%2F40220 Thesis 2014 0 First-principles study of the enhancement of electrochemical performance of a SnS2 monolayer for lithium/sodium-ion batteries via vacancy defects Wed, 10 Jun 2026 12:37:37 +0000 https://search.frelip.org/Record/oai:repository.up.ac.za:2263%2F91384 https://search.frelip.org/Record/oai:repository.up.ac.za:2263%2F91384 Thesis 2023 0 Generalised beta type II distributions - emanating from a sequential process Wed, 10 Jun 2026 12:36:34 +0000 https://search.frelip.org/Record/oai:repository.up.ac.za:2263%2F40233 https://search.frelip.org/Record/oai:repository.up.ac.za:2263%2F40233 Thesis 2014 0 A Computational Study of the Chemomechanics of Paracetamol Polymorphs: Towards Improving Drug Tabletability Wed, 10 Jun 2026 12:35:59 +0000 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-3701 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-3701 Samra, Karim Nader Thesis 2026 Samra, Karim Nader 0 Atomistic Assessment of Drug-Phospholipid Interactions Consequent to Cancer Treatment: A Study of Anthracycline Cardiotoxicity Wed, 10 Jun 2026 12:35:54 +0000 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-3155 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-3155 Elsayed Ahmed, Yara Thesis 2023 Elsayed Ahmed, Yara 0 Novel Photonic Structures and Materials Wed, 10 Jun 2026 12:35:53 +0000 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-2989 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-2989 Fawzy, Samar Thesis 2022 Fawzy, Samar 0 The Role of Transition Metal Dopants in Controlling the Electronic Defects in Hematite (Α-Fe2O3) Under Different Thermodynamic Conditions Wed, 10 Jun 2026 12:35:51 +0000 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-2863 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-2863 El Gibally, Hoda Essam Salah El Din Thesis 2022 El Gibally, Hoda Essam Salah El Din 0 A Computational Study of CoCrFeNiTi High Entropy Alloys: Phase Diagrams, Thermodynamics, and Mechanical Properties from CALPHAD and First Principles Wed, 10 Jun 2026 12:35:50 +0000 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-2523 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-2523 Anis, Geraldine Thesis 2021 Anis, Geraldine 0 First principles insights on CO adsorption on metal surfaces Wed, 10 Jun 2026 12:35:42 +0000 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-1537 https://search.frelip.org/Record/oai:fount.aucegypt.edu:etds-1537 Gameel, Kareem Thesis 2019 Gameel, Kareem 0 Synthesis and characterisation of silver(I) halo-pyridyl compounds: a study of the prominent NCIs that govern crystal packing Wed, 10 Jun 2026 12:32:47 +0000 https://search.frelip.org/Record/oai:open.uct.ac.za:11427%2F43208 https://search.frelip.org/Record/oai:open.uct.ac.za:11427%2F43208 Theunissen, Tristan Thesis 2026 Theunissen, Tristan 0 Comparison of the Calf Thymus DNA Binding Interactions of 5-hydroxymethylfurfural and its Synthesized Derivative, 5, 5’[oxy-bis(methylene)]bis-2-furfural: Experimental, DFT and Docking Studies. Sun, 01 Jan 2023 06:27:24 -0500 https://search.frelip.org/Record/oai:repository.ui.edu.ng:123456789%2F12105 https://search.frelip.org/Record/oai:repository.ui.edu.ng:123456789%2F12105 Article 2023 0 Comparison of Four Distribution Functions for Fitting Diameter in Second Rotation Tectona grandis Linn. f. Plantations in Eda Forest Reserve, Nigeria Sun, 01 Jan 2017 06:27:24 -0500 https://search.frelip.org/Record/oai:repository.ui.edu.ng:123456789%2F13556 https://search.frelip.org/Record/oai:repository.ui.edu.ng:123456789%2F13556 Article 2017 0 PHOTOPHYSICAL PROPERTIES OF SOME HETERO-AROMATIC AND CARBONYL COMPOUNDS Wed, 01 Jan 2014 06:27:24 -0500 https://search.frelip.org/Record/oai:repository.ui.edu.ng:123456789%2F688 https://search.frelip.org/Record/oai:repository.ui.edu.ng:123456789%2F688 Article 2014 0