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  1. Jerome A. Berson (2008). Molecules with Very Weak Bonds: The Edge of Covalency. Philosophy of Science 75 (5):947-957.
    Because most chemical reactions, by definition, cannot avoid breaking of bonds, weakly bonded species exist fleetingly in almost every chemical change. Historically, chemical quantum mechanics was aimed at explaining the nature of strong bonds. The theory involved a number of approximations to the full solution of the Schrödinger equation. The study of non‐Kekulé molecules provides an opportunity to test whether modern quantum chemical computations are competent to deal with the nature of molecules with very weak bonds. †To contact the author, (...)
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  2. C. Carson (1996). The Peculiar Notion of Exchange Forces--I: Origins in Quantum Mechanics, 1926-1928. Studies in History and Philosophy of Science Part B 27 (1):23-45.
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  3. Hasok Chang, Jeremiah James, Paul Needham, Kostas Gavroglu & Ana Simões (2013). Historical and Philosophical Perspectives on Quantum Chemistry. Metascience 22 (3):523-544.
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  4. Mark Eberhart (2002). Quantum Mechanics and Molecular Design in the Twenty First Century. Foundations of Chemistry 4 (3):201-211.
    It is argued that the conventional descriptions of chemical bonds as covalent, ionic, metallic, and Van der Waals are compromising the usefulness of quantum mechanics in the synthesis and design of new molecules and materials. Parallels are drawn between the state of chemistry now and when the idea that phlogiston was an element impeded the development of chemistry. Overcoming the current obstacles will require new methods to describe molecular structure and bonding, just as new concepts were needed before the phlogiston (...)
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  5. Bretislav Friedrich (2004). ... Hasn't It? A Commentary on Eric Scerri's Paper ``has Quantum Mechanics Explained the Periodic Table?''. Foundations of Chemistry 6 (1):117-132.
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  6. Kostas Gavroglu & Ana Simões (2012). From Physical Chemistry to Quantum Chemistry: How Chemists Dealt with Mathematics. Hyle 18 (1):45 - 69.
    Discussing the relationship of mathematics to chemistry is closely related to the emergence of physical chemistry and of quantum chemistry. We argue that, perhaps, the most significant issue that the 'mathematization of chemistry' has historically raised is not so much methodological, as it is philosophical: the discussion over the ontological status of theoretical entities which were introduced in the process. A systematic study of such an approach to the mathematization of chemistry may, perhaps, contribute to the realist/antirealist debate. To this (...)
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  7. Peter Joseph Hall (1986). The Pauli Exclusion Principle and the Foundations of Chemistry. Synthese 69 (3):267 - 272.
    Despite its importance to Chemistry, the Pauli Exclusion Principle appears as a rather ad hoc addition to quantum mechanics. In this paper a description of its origin is given together with a critical discussion of its use and significance in Chemistry and Quantum Physics.
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  8. Robin Findlay Hendry (2004). The Physicists, the Chemists, and the Pragmatics of Explanation. 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 rigour, and the primacy of fundamental principles in models of chemical bonding. Coulson emphasised 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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  9. Robin Findlay Hendry (2004). The Physicists, the Chemists, and the Pragmatics of Explanation. 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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  10. Hinne Hettema (2013). Austere Quantum Mechanics as a Reductive Basis for Chemistry. Foundations of Chemistry 15 (3):311-326.
    This paper analyses Richard Bader’s ‘operational’ view of quantum mechanics and the role it plays in the the explanation of chemistry. I argue that QTAIM can partially be reconstructed as an ‘austere’ form of quantum mechanics, which is in turn committed to an eliminative concept of reduction that stems from Kemeny and Oppenheim. As a reductive theory in this sense, the theory fails. I conclude that QTAIM has both a regulatory and constructive function in the theories of chemistry.
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  11. Hinne Hettema (2009). Explanation and Theory Formation in Quantum Chemistry. Foundations of Chemistry 11 (3):145-174.
    In this paper I expand Eric Scerri’s notion of Popper’s naturalised approach to reduction in chemistry and investigate what its consequences might be. I will argue that Popper’s naturalised approach to reduction has a number of interesting consequences when applied to the reduction of chemistry to physics. One of them is that it prompts us to look at a ‘bootstrap’ approach to quantum chemistry, which is based on specific quantum theoretical theorems and practical considerations that turn quantum ‘theory’ into quantum (...)
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  12. Hinne Hettema (2008). Is Quantum Chemistry a Degenerating Research Programme? Logic and Philosophy of Science 6 (1):3-23.
    This note is intended to address one particular issue in the relative status of Quantum Chemistry in comparison to both Chemistry and Physics. It has been suggested, in the context of the question of the reduction relations between Chemistry and Physics that Quantum Chemistry as a research programme is incapable of furnishing useful guidance to practising chemists. If true, this claim will let us qualify Quantum Chemistry as a degenerating research programme, which, due to its complexity has difficulty to be (...)
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  13. Hinne Hettema (2000). Quantum Chemistry: Classical Scientific Papers. World Scientific.
    J. Quantum Chemistry, 2000"It will have a lasting value for theoretical chemists and science historians".Structural Chemistry, 2000" is a finely produced, ...
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  14. Roald Hoffmann (2004). Theoretical Chemistry. Foundations of Chemistry 6 (1):11-.
  15. A. Karachalios (2000). On the Making of Quantum Chemistry in Germany. Studies in History and Philosophy of Science Part B 31 (4):493-510.
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  16. R. Garth Kidd (2011). Elements of the Third Kind and the Spin-Dependent Chemical Force. Foundations of Chemistry 13 (2):109-119.
  17. R. Bruce King (2000). The Role of Mathematics in the Experimental/Theoretical/Computational Trichotomy of Chemistry. Foundations of Chemistry 2 (3):221-236.
    The drastically increasing availability ofmodern computers coupled with the equally drasticallylower cost of a given amount of computer power inrecent years has resulted in the evolution of thetraditional experimental/theoretical dichotomy inchemistry into anexperimental/theoretical/computational trichotomy. This trichotomy can be schematically represented by atriangle (the ETC triangle) with experimental,theoretical, and computational chemistry at the threevertices. The ET and EC edges of the ETC triangledepict the uses of theoretical and computationalchemistry, respectively, to predict and interpretexperimental results. The TC edge depicts therelationship between theoretical (...)
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  18. Martín Labarca & Olimpia Lombardi (2010). Why Orbitals Do Not Exist? Foundations of Chemistry 12 (2):149-157.
    In this paper we will address the problem of the existence of orbitals by analyzing the relationship between molecular chemistry and quantum mechanics. In particular, we will consider the concept of orbital in the light of the arguments that deny its referring character. On this basis, we will conclude that the claim that orbitals do not exist relies on a metaphysical reductionism which, if consistently sustained, would lead to consequences clashing with the effective practice of science in its different branches.
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  19. Jean-Pierre Llored (2012). Emergence and Quantum Chemistry. 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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  20. Jean-Pierre Llored (2010). Mereology and Quantum Chemistry: The Approximation of Molecular Orbital. [REVIEW] Foundations of Chemistry 12 (3):203-221.
    Mulliken proposed an Aufbauprinzip for the molecules on the basis of molecular spectroscopy while establishing, point by point, his concept of molecular orbit. It is the concept of electronic state which becomes the lever for his attribution of electronic configurations to a molecule. In 1932, the concept of orbit was transmuted into that of the molecular orbital to integrate the probabilistic approach of Born and to achieve quantitative accuracy. On the basis of the quantum works of Hund, Wigner, Lennard-Jones and (...)
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  21. Gabor Pallo (2011). Early Impact of Quantum Physics on Chemistry: George Hevesy's Work on Rare Earth Elements and Michael Polanyi's Absorption Theory. [REVIEW] Foundations of Chemistry 13 (1):51-61.
    After Heitler and London published their pioneering work on the application of quantum mechanics to chemistry in 1927, it became an almost unquestioned dogma that chemistry would soon disappear as a discipline of its own rights. Reductionism felt victorious in the hope of analytically describing the chemical bond and the structure of molecules. The old quantum theory has already produced a widely applied model for the structure of atoms and the explanation of the periodic system. This paper will show two (...)
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  22. G. S. (1999). Dynamics of Theory Change in Chemistry: Part 1. The Benzene Problem 1865-1945. Studies in History and Philosophy of Science Part A 30 (1):21-79.
    A selective history of the benzene problem is presented, starting with August Kekule's proposal of a hexagonal structure in 1865 and his hypothesis of 1872 that the carbon-carbon bonds oscillate between single and double. Only those theories are included that were accepted or at least discussed by a significant number of chemists. Special attention is given to predictions, their empirical tests, and the effect of the outcomes of those tests on the reception of the theories. At the end of the (...)
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  23. Eric R. Scerri (2006). Commentary on Allen & Kinght's Response to the Löwdin chAllenge. Foundations of Chemistry 8 (3):285-292.
    This commentary provides a critical examination of a recent article by Allen and Knight in which the authors claim to provide the long-sought explanation for the Madelung, or n + ℓ, n rule for the order of orbital filling in many-electron atoms. It is concluded that the explanation is inadequate for several reasons.
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  24. Eric R. Scerri (2004). Just How Ab Initio is Ab Initio Quantum Chemistry? Foundations of Chemistry 6 (1):93-116.
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  25. Eric R. Scerri (1999). A Critique of Atkins' Periodic Kindom and Some Writings on Electronic Structure. Foundations of Chemistry 1 (3):295-303.
    This article consists of a critique of the writings of Peter Atkins. The topics discussed include the quantum mechanical explanation of the periodic system, the aufbau principle and the order of occupation of orbitals by electrons. It is also argued that Atkins fails to appreciate the philosophical significance of the more general version of the Pauli Exclusion Principle and that this omission has ramifications in the popular presentation of chemistry as well as chemical education and philosophy of chemistry in general.
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  26. Eric R. Scerri (1995). The Exclusion Principle, Chemistry and Hidden Variables. Synthese 102 (1):165 - 169.
    The Pauli Exclusion Principle and the reduction of chemistry have been the subject of considerable philosophical debate, The present article considers the view that the lack of derivability of the Exclusion Principle represents a problem for physics and denies the reduction of chemistry to quantum mechanics. The possible connections between the Exclusion Principle and the hidden variable debate are also briefly criticised.
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  27. Shant Shahbazian (2013). Beyond the Orthodox QTAIM: Motivations, Current Status, Prospects and Challenges. [REVIEW] Foundations of Chemistry 15 (3):287-302.
    Recently, the author of this paper and his research team have extended the orthodox quantum theory of atoms in molecules (QTAIM) to a novel paradigm called the two-component QTAIM (TC-QTAIM). This extended framework enables one to incorporate nuclear dynamics into the AIM analysis as well as performing AIM analysis of the exotic species; positronic and muonic species are a few examples. In present paper, this framework has been reviewed, providing some computational examples with particular emphasis on origins and applications, in (...)
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  28. Shant Shahbazian (2013). Comment on “Austere Quantum Mechanics as a Reductive Basis for Chemistry”. Foundations of Chemistry 15 (3):327-334.
  29. A. Simoes, Gavroglu &Unknown & K. (2000). Quantum Chemistry in Great Britain: Developing a Mathematical Framework for Quantum Chemistry. Studies in History and Philosophy of Science Part B 31 (4):511-548.
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  30. Ana Simões & Kostas Gavroglu (2000). Quantum Chemistry in Great Britain: Developing a Mathematical Framework for Quantum Chemistry. Studies in History and Philosophy of Science Part B 31 (4):511-548.
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  31. Andrea I. Woody (2000). Putting Quantum Mechanics to Work in Chemistry: The Power of Diagrammatic Representation. Philosophy of Science 67 (3):627.
    Most contemporary chemists consider quantum mechanics to be the foundational theory of their discipline, although few of the calculations that a strict reduction would seem to require have ever been produced. In this essay I discuss contemporary algebraic and diagrammatic representations of molecular systems derived from quantum mechanical models, specifically configuration interaction wavefunctions for ab initio calculations and molecular orbital energy diagrams. My aim is to suggest that recent dissatisfaction with reductive accounts of chemical theory may stem from both the (...)
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