Browsing by Subject "radial distribution function"

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The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells

Katubi, Khadijah Mohammedsaleh; Pembere, Anthony M. S.; Mehboob, Muhammad Yasir; Al-Buriahi, Mohammed S. (2022)

Indeed, a proper understanding of materials is necessary to get the full benefit from them. For this purpose, multiscale computational modeling is the ultimate need. For machine learning analysis, data is collected from ...