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Browsing by Impact Area "CHPC"

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Combined atomistic molecular calculations and experimental investigations for the architecture, screening, optimization, and characterization of pyrazinamide containing oral film formulations for tuberculosis management

Author: Adeleke, Oluwatoyin A ; Monama, Nkwe O ; Tsai, PC ; Sithole, Happy M ; Michniak-Kohn, BB Date: Dec 2015 To date, effective treatment, prophylaxis, and control of tuberculosis (TB) infection is mainly dependent on the use of drugs. However, patient noncompliance with prescribed anti-TB treatment schemes remains a major problem confronting ... Read more
Computational development and validation of a representative MDI-BDO–based polyurethane hard segment model

Author: Karunarathna, B ; Jayakody, RS ; Karunanayake, L ; Govender, Krishna K Date: Jan 2021 Segmented polyurethanes show extraordinary physicochemical properties, mainly owing to the nature and the chemistry of the hard segment domains. There are yet many inexplicable physiochemical properties of MDI-BDO–based hard polyurethane ... Read more
Computational study of the mechanistic pathway of hydroxyl radical-initiated degradation of disperse red 73 dye

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna K ; Govender, PP Date: Feb 2022 The mechanisms of hydroxyl radical (·OH) degradation of disperse red 73 (DR73) dye were investigated using density functional theory (DFT) calculations. Comparative feasibility of ·OH attack at the azo (N=N) site or on a > C–N group was ... Read more
A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols

Author: Akintemi, EO ; Govender, Krishna K ; Singh, T Date: Feb 2022 Density function theory calculations was used to determine the molecular parameters, electronic and chemical reactivity descriptors, spectroscopy, and non-linear optical properties, electronic dipole moment, polarizability and hyperpolarizability ... Read more
A DFT study of two-dimensional CdS/TiS2 on isotropic chalcogenide AgSbTe2 thermoelectric material: Electronic charge transfer and optical properties

Author: Kiarii, EM ; Govender, Krishna K ; Mamo, MA ; Govender, PP Date: Aug 2022 Calculations of AgSbTe2 thermoelectric material and 2d CdS/TiS2 and their heterostructures were carried out using Density Functional Theory in Cambridge Serial Total Energy Package code as implemented in Material Studio 2018 software. The ... Read more
Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling

Author: Tolufashe, FF ; Lawal, MM ; Govender, Krishna K ; Shode, FO ; Singh, T Date: Mar 2021 A group of bioactive compounds known as triterpenoids, which are often found in plant materials, have been tested to possess nutritional and pharmaceutical activity. These plant components are referred to as nutraceuticals, and are used as ... Read more
Isoniazid-loaded orodispersible strips: Methodical design, optimization and in vitro-in silico characterization

Author: Adeleke, Oluwatoyin A ; Tsai, P ; Karry, KM ; Monama, Nkwe O ; Michniak-Kohn, BB Date: Aug 2021 Drug treatment remains the most effective global approach to managing and preventing tuberculosis. This work focuses on formulating and evaluating an optimized polyvinyl alcohol-polyethylene glycol based orodispersible strip containing ... Read more
Model inter-comparison for short-range forecasts over the southern African domain

Author: Mulovhedzi, PT ; Rambuwani, GT ; Bopape, MJ ; Maisha, R ; Monama, Nkwe O Date: Sep 2021 Numerical weather prediction (NWP) models have been increasing in skill and their capability to simulate weather systems and provide valuable information at convective scales has improved in recent years. Much effort has been put into developing ... Read more
Origin of electrochemical activity in nano-Li2MnO3; stabilization via a ‘point defect scaffold’

Author: Sayle, TXT ; Caddeo, F ; Monama, Nkwe O ; Kgatwane, KM ; Ngoepe, PE ; Sayle, DC Date: 2015 Molecular dynamics (MD) simulations of the charging of Li2MnO3 reveal that the reason nanocrystalline-Li2MnO3 is electrochemically active, in contrast to the parent bulk-Li2MnO3, is because in the nanomaterial the tunnels, in which the Li ... Read more
Proceedings of the 27th International Conference on Information Visualisation (IV 2023), Tampere, Finland, 25-28 July 2023

Author: Banissi, E ; Siirtola, H ; Ursyn, A ; Pires, J ; Datia, J ; Nazemi, N ; Kovalerchuk, B ; Andonie, R ; Nakayama, M ; Mabakane, Mabule S Date: Jul 2023 This collection of papers on this year's information visualization forum, compiled for the 27th conference on Information Visualization incorporating the following: Artificial Intelligence analytics, machine-, deep-learning, and Learning ... Read more
Quantum mechanistic studies of the oxidation of ethylene by rhenium oxo complexes

Author: Fosu, EA ; Obuah, C ; Hamenu, L ; Aniagyei, A ; Ainooson, MK ; Govender, Krishna K Date: Aug 2021 Transition-metal-mediated oxygen transfer reactions are of importance in both industry and academia; thus, a series of rhenium oxo complexes of the type ReO3L (L=O-, Cl-, F-, OH-, Br-, I-) and their effects as oxidation catalysts on ethylene ... Read more

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Browsing by Impact Area "CHPC"

Browsing by Impact Area "CHPC"

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