Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computational quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

Johannes Lenhard

Studies in History and Philosophy of Science Part A

Studies in History and Philosophy of Science is devoted to the integrated study of the history, philosophy and sociology of the sciences. The editors encourage contributions both in the long-established areas of the history of the sciences and the philosophy of the sciences and in the topical areas of historiography of the sciences, the sciences in relation to gender, culture and society and the sciences in relation to arts. The Journal is international in scope and content and publishes papers from a wide range of countries and cultural traditions.

Studies in History and Philosophy of Science is dedicated to the integrated study of the history, philosophy, and sociology of the sciences. The editors encourage contributions in both the established areas of the history and philosophy of science, as well as in topical areas such as the historiography of science, the relationship of science to gender, culture, and society, and the relationship of science to the arts. The journal has an international scope and publishes papers from a wide range of countries and cultural traditions.

《Studies in History and Philosophy of Science》致力于科学历史、哲学和社会学的综合研究。编辑们鼓励在科学历史和科学哲学的传统领域，以及科学史学、科学与性别、文化和社会的关系，以及科学与艺术的关系等专题领域投稿。该期刊具有国际视野，内容广泛，欢迎来自不同国家和文化传统的论文。

Studies in History and Philosophy of Science

Disciplines, models, and computers: The path to computational quantum chemistry

The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions and the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts.

Category	Quartile
哲学	2
哲学, 科学史与科学哲学	3

Disciplines, models, and computers: The path to computational quantum chemistry

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Journal Info

Category	Quartile
HISTORY & PHILOSOPHY OF SCIENCE	1