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The roots of the quantitative predictive turn in quantum chemistry in the late 1950s are traced. It is argued that quantitative predictions were part of an effort for a balanced methodology that could keep the interface between theory and experiment manageable. This occurred through electronic computers, which were new and rare machines at the time and reinforced the direction of automation in computations. The novel and fragile epistemologically activity was temporarily named “numerical experiment” and represented a new way of producing knowledge. Controversy inside the small community of quantum chemists emerged through this radical re-orientation of priorities.

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“On the Threshold of a New Era”: The Quantitative Predictive Turn in Quantum Chemistry

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  • 发表日期：

    2026年

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  • Stylianos Kampouridis

摘要

The roots of the quantitative predictive turn in quantum chemistry in the late 1950s are traced. It is argued that quantitative predictions were part of an effort for a balanced methodology that could keep the interface between theory and experiment manageable. This occurred through electronic computers, which were new and rare machines at the time and reinforced the direction of automation in computations. The novel and fragile epistemologically activity was temporarily named “numerical experiment” and represented a new way of producing knowledge. Controversy inside the small community of quantum chemists emerged through this radical re-orientation of priorities.