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Chemical Concepts in the Era of Computational Chemistry

Ahlstrom, Tyler (2020) Chemical Concepts in the Era of Computational Chemistry. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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Present work in the philosophy of chemistry has overlooked a foundational debate among chemists about the proper function of chemical concepts. The debate is fueled by a desire to connect computational models with traditional chemical concepts, and has divided chemists since the origins of quantum chemistry. By analyzing the history of the concepts of electronegativity and the atom in the molecule, I show that there are two camps with conflicting priorities. Theorists who favor rigor seek concepts that neatly summarize important elements of the underlying physical models. Theorists who favor understanding seek concepts that achieve a balance between simplicity and qualitative accuracy. The development of concepts for understanding is shown to involve the use of multiple quantification schemes in order to achieve consistency with other concepts. This practice might appear shortsighted if not for the diverse functionality of the resulting concepts. These concepts can i) help discover new reactions and structures, ii) allow comparison of different models in computational chemistry, and iii) guide chemists to develop more accurate and more interpretable computational models. Finally, it is shown that these conflicting modes of conceptual development have implications for the nature of chemical concepts. Chemists on each side of the debate adopt different positions, explicitly or tacitly, on reduction, pluralism, and the ontology of chemical concepts. Philosophers of chemistry who neglect this debate cannot responsibly interpret chemists’ statements on these issues.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Ahlstrom, Tylertylerahlstrom@gmail.comtma290000-0003-2780-6111
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairNorton, John
Committee MemberBatterman,
Committee MemberLiu,
Committee MemberWoodward,
Date: 16 January 2020
Date Type: Publication
Defense Date: 18 July 2019
Approval Date: 16 January 2020
Submission Date: 20 September 2019
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Number of Pages: 129
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > History and Philosophy of Science
Degree: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: philosophy of chemistry, chemical concepts, qualitative understanding
Date Deposited: 16 Jan 2020 16:28
Last Modified: 16 Jan 2020 16:28

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