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  1. The Chemical Bond is a Real Pattern.Vanessa A. Seifert - forthcoming - Philosophy of Science:1-47.
    There is a persisting debate about what chemical bonds are and whether they exist. I argue that chemical bonds are real patterns of interactions between subatomic particles. This proposal resolves the problems raised in the context of existing understandings of the chemical bond and provides a novel way to defend the reality of chemical bonds.
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  • 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 (...)
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  • Entre mecánica cuántica y estructuras químicas: ¿a qué refiere la química cuántica?Olimpia Lombardi & Juan Camilo Martínez González - 2012 - Scientiae Studia 10 (4):649-670.
    El propósito del presente trabajo consiste en abordar la pregunta por la ontología de la química cuántica. Para ello nos concentraremos en el concepto de enlace químico desde la perspectiva de los dos enfoques a través de los cuales la ecuación de Schrödinger se aplica a los sistemas químicos moleculares: la teoría del enlace de valencia (EV) y la teoría del orbital molecular (OM). Sobre la base de la presentación de ambos enfoques y su comparación, señalaremos que, a pesar de (...)
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  • (2 other versions)Model transfer and conceptual progress: tales from chemistry and biology.Justin Price - 2019 - Foundations of Chemistry 22 (1):43-57.
    The dissemination of models across disciplinary lines has become a phenomenon of interest to philosophers of science. To account for this phenomenon, philosophers have invented two units of analysis. The first identifies to the thing that transfers, model templates. The second identifies the thing to which transferable templates apply, landing zones. There exists a dynamic between the thing that is transferred and the thing to which transferrable templates apply. The use of a transferable template in a new domain requires reconception (...)
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  • Heads and Tails: Molecular Imagination and the Lipid Bilayer, 1917–1941.Daniel Liu - 2018 - In Karl Matlin, Jane Maienschein & Manfred Laubichler (eds.), Visions of Cell Biology: Reflections Inspired by Cowdry's General Cytology. University of Chicago Press. pp. 209-245.
    Today, the lipid bilayer structure is nearly ubiquitous, taken for granted in even the most rudimentary introductions to cell biology. Yet the image of the lipid bilayer, built out of lipids with heads and tails, went from having obscure origins deep in colloid chemical theory in 1924 to being “obvious to any competent physical chemist” by 1935. This chapter examines how this schematic, strictly heuristic explanation of the idea of molecular orientation was developed within colloid physical chemistry, and how the (...)
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  • The education of Walter Kohn and the creation of density functional theory.Andrew Zangwill - 2014 - Archive for History of Exact Sciences 68 (6):775-848.
    The theoretical solid-state physicist Walter Kohn was awarded one-half of the 1998 Nobel Prize in Chemistry for his mid-1960s creation of an approach to the many-particle problem in quantum mechanics called density functional theory (DFT). In its exact form, DFT establishes that the total charge density of any system of electrons and nuclei provides all the information needed for a complete description of that system. This was a breakthrough for the study of atoms, molecules, gases, liquids, and solids. Before DFT, (...)
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  • 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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  • The Unity of Science.Jordi Cat - 2013 - Stanford Encyclopedia of Philosophy.
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  • Diagnostics and the 'deconstruction' of models.Grant Fisher - unknown
    This paper argues that a significant focus in computational organic chemistry, alongside the construction and deployment of models, is the “deconstruction” of computational models. This practice has arisen in response to difficulties and controversies resulting from the use of plural methods and computational models to study organic reaction mechanisms. Diagnostic controllability is the capacity of cognitive agents to gain epistemic access to grey-boxed computational models, to identify and explain the impact of specific idealizations on results, and to demonstrate the applicability (...)
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  • From Corpuscles to Elements: Chemical Ontologies from Van Helmont to Lavoisier.Marina Paola Banchetti-Robino - 2014 - In Eric Scerri & Lee McIntyre (eds.), Philosophy of Chemistry: Growth of a New Discipline. Springer. pp. 141-154.
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  • Emergence and quantum chemistry.Jean-Pierre Llored - 2012 - Foundations of Chemistry 14 (3):245-274.
    This paper first queries what type of concept of emergence, if any, could be connected with the different chemical activities subsumed under the label ‘quantum chemistry’. In line with Roald Hoffmann, we propose a ‘rotation to research laboratory’ in order to point out how practitioners hold a molecular whole, its parts, and the surroundings together within their various methods when exploring chemical transformation. We then identify some requisite contents that a concept of emergence must incorporate in order to be coherent (...)
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  • An alternative approach to unifying chemistry with quantum mechanics.Vanessa A. Seifert - 2017 - Foundations of Chemistry 19 (3):209-222.
    Harold Kincaid in Individualism and the Unity of Science postulates a model of unity-without-reduction in order to accurately describe the relation between individualism and macroeconomics. I present this model and apply it to the description of the relation between chemistry and quantum mechanics. I argue that, when it comes to the description of molecular structure, chemistry and quantum mechanics are unified in Kincaid’s sense. Specifically, the two disciplines contribute to the formation of a unified body of knowledge with respect to (...)
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