Allan, LynetMulwa, Winfred M.Mapasha, Refilwe EdwinMwabora, Julius M.Musembi, Robinson J.2024-02-122024-02-122024-01Allan, L., Mulwa, W.M., Mapasha, R.E. et al. First principle study of ATiO (A=Ti,Sr) materials for photovoltaic applications. Journal of Molecular Modeling 30, 32 (2024). https://doi.org/10.1007/s00894-023-05823-x.1610-2940 (print)0948-5023 (online)10.1007/s00894-023-05823-xhttp://hdl.handle.net/2263/94464DATA AVAILABILITY : The authors will provide the source files and data upon request.Please read abstract in the article.en© The Author(s) 2024. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License.Spin-orbit coupling (SOC)Density functional theory (DFT)Optical propertiesElectronic and elastic propertiesArticle