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  1. Models, Parameterization, and Software: Epistemic Opacity in Computational Chemistry.Frédéric Wieber & Alexandre Hocquet - 2020 - Perspectives on Science 28 (5):610-629.
    Computational chemistry grew in a new era of “desktop modeling,” which coincided with a growing demand for modeling software, especially from the pharmaceutical industry. Parameterization of models in computational chemistry is an arduous enterprise, and we argue that this activity leads, in this specific context, to tensions among scientists regarding the epistemic opacity transparency of parameterized methods and the software implementing them. We relate one flame war from the Computational Chemistry mailing List in order to assess in detail the relationships (...)
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