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  1. Re-evaluating semi-empirical computer simulations in quantum chemistry.María Silvia Polzella & Penélope Lodeyro - 2019 - Foundations of Chemistry 21 (1):83-95.
    Usually within the context of computer simulations in quantum chemistry practices, there is a distinction between ab initio and semi-empirical methods. Related to this, a controversy within the scientific and philosophical communities came about regarding the superiority of the ab initio methods due to their theoretical rigor. In this article we re-evaluate the condition of the semi-empirical simulations in this area of research. We examine some of the aspects of this debate that have been considered in philosophy and provide additional (...)
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  • Racines scientifiques de la conception dite rationnelle de médicaments sur ordinateur : pour une histoire de la modélisation (bio)moléculaire.Frédéric Wieber - 2008 - Philosophia Scientiae 12 (2):93-109.
    L’utilisation de méthodes informatiques dans la conception pré-clinique de molécules thérapeutiques s’est développée à partir de 1970 dans le cadre d’une stratégie dite de « rational drug design ». Une analyse de cette approche est d’abord développée. Deux contextualisations de ces pratiques sont ensuite proposées. Certains résultats de l’historiographie des médicaments permettent, premièrement, de préciser la doctrine particulière du médicament à laquelle cette stratégie se rattache. Deuxièmement, puisque la rationalité déclarée de cette dernière s’appuie sur des outils scientifiques développés en (...)
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  • The physicists, the chemists, and the pragmatics of explanation.Robin Findlay Hendry - 2004 - Philosophy of Science 71 (5):1048-1059.
    In this paper I investigate two views of theoretical explanation in quantum chemistry, advocated by John Clarke Slater and Charles Coulson. Slater argued for quantum‐mechanical rigor, and the primacy of fundamental principles in models of chemical bonding. Coulson emphasized systematic explanatory power within chemistry, and continuity with existing chemical explanations. I relate these views to the epistemic contexts of their disciplines.
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  • Diagnostics in computational organic chemistry.Grant Fisher - 2016 - Foundations of Chemistry 18 (3):241-262.
    Focusing on computational studies of pericyclic reactions from the late twentieth century into the twenty-first century, this paper argues that computational diagnostics is a key methodological development that characterize the management and coordination of plural approximation methods in computational organic chemistry. Predictive divergence between semi-empirical and ab initio approximation methods in the study of pericyclic reactions has issued in epistemic dissent. This has resulted in the use of diagnostics to unpack computational greyboxes in order to critically assess the effect of (...)
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