Development of a nano-QSPR model to predict band gaps of spherical metal oxide nanoparticles

Abstract

Antibacterial activities and cytotoxicity of metal oxide nanoparticles are determined by their special band structures, which also influence their potential ecological risks.

Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study

“…Moreover, Wang et al developed a quantitative structure-property relationship (QSPR) model to estimate the bandgaps of metal oxide nanoparticles, which were obtained from DFT calculations. 46 They used Vienna Ab initio Simulation Package to calculate the theoretical descriptors.…”

Metal Sulfide Nanoparticle Synthesis with Ionic Liquids – State of the Art and Future Perspectives

“…Therefore, numerous research groups currently evaluate and implement heuristic models to address the question of calculating optical gaps of nanostructures bigger than a few nanometers. [184][185][186] Secondly, as described in chapter 1, typical synthetic protocols often include the use of high temperatures, thus leading to the thermodynamic products. Consequently, the information about the phase diagram of a multicomponent system is crucial for the prediction of the phase and structural outcome of the synthetic protocol under the chosen experimental conditions.…”

“…A more systematic method for the prediction of the optical gap of nanoparticles might be the use of ab initio calculations which, however, is quite expensive compared to other methods. Therefore, numerous research groups currently evaluate and implement heuristic models to address the question of calculating optical gaps of nanostructures bigger than a few nanometers [184–186] …”

Chemometrics-assisted mechanism study of the room-temperature phosphorescence on nanoscopic boronate assemblies

“…We thus focused on the relationship between the RTP properties and nanostructure of the boronate assemblies. Given that the analysis scope of quantitative structure-property relationship (QSPR) has drastically expanded with the growth of the chemometrics field in recent years, [26][27][28][29] we envisaged the great potential of chemometrics in the QSPR study of the photophysical properties of boronate assemblies.…”