Browsing Conference Publications by Impact Area "CHPC"

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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
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

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Browsing Conference Publications by Impact Area "CHPC"

Browsing Conference Publications by Impact Area "CHPC"

Browse

All of ResearchSpace

This Collection

Quick Links

Legislation and compliance

General Enquiries

Social Connect