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  1. About the Independence of Models with Respect to Theories: A Case Study of Quantum Chemistry.Hernán Lucas Accorinti & Juan Camilo Martínez - unknown
    Thesemanticviewofscientifictheoriesassumesthedependenceofmodelsontheories.Someauthorschal- lenge that assumption by means of the study of certain models conceived as phenomenological. On the basis of the analysis of atomic and molecular models in quantum chemistry, in this article we will argue for an independence of models from theories, which cannot be interpreted as merely historical and context relative. Those models shows a conceptual independence that is constitutive of the modeling process; such independence cannot be conceived as a result of a contingent deficiency of the theory used, (...)
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  2. Molecules with Very Weak Bonds: The Edge of Covalency.Jerome A. Berson - 2008 - 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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  3. Patching Physics and Chemistry Together.Robert C. Bishop - 2005 - Philosophy of Science 72 (5):710-722.
    The "usual story" regarding molecular chemistry is that it is roughly an application of quantum mechanics. That is to say, quantum mechanics supplies everything necessary and sufficient, both ontologically and epistemologically, to reduce molecular chemistry to quantum mechanics. This is a reductive story, to be sure, but a key explanatory element of molecular chemistry, namely molecular structure, is absent from the quantum realm. On the other hand, typical characterizations of emergence, such as the unpredictability or inexplicability of molecular structure based (...)
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  4. Using Logic to Define the Aufbau–Hund–Pauli Relation: A Guide to Teaching Orbitals as a Single, Natural, Unfragmented Rule-Set. [REVIEW]Conal Boyce - 2014 - Foundations of Chemistry 16 (2):93-106.
    The general chemistry curriculum includes a prelude that consumes nearly all of the first semester and occupies the first third of the typical textbook. This necessary prelude to the main event is comparable in scope to precalculus though not broken out as a formal ‘prechemistry’ course. Atomic orbitals account for much of this prelude-to-chemistry. By tradition, orbital theory is conveyed to the student in three disjunct pieces, presented in the following illogical order: the Pauli principle, the Aufbau principle, and Hund’s (...)
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  5. The Peculiar Notion of Exchange Forces--I: Origins in Quantum Mechanics, 1926-1928.C. Carson - 1996 - Studies in History and Philosophy of Science Part B: Studies in History and Philosophy of Modern Physics 27 (1):23-45.
  6. Historical and Philosophical Perspectives on Quantum Chemistry.Hasok Chang, Jeremiah James, Paul Needham, Kostas Gavroglu & Ana Simões - 2013 - Metascience 22 (3):523-544.
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  7. Information Theory and the Problem of Molecular Structure.John F. Cyranski - 1985 - Foundations of Physics 15 (8):833-849.
    Recently it has been shown that the classical “stick and ball” viewpoint of molecules is inconsistent with quantum theory (QT). We suggest an unusual reconciliation: The QT state is not a physical property, but instead reflects our state of knowledge about observable aspects of “reality.” We show how this perspective is nevertheless objective. Applied to molecules, the view permits “structure” to exist only when observable evidence is compatible with this feature. Typically one must replace the a priori model (in particular, (...)
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  8. Ontological Status of Molecular Structure.Giuseppe Del Re - 1998 - Hyle 4 (2):81 - 103.
    Molecular structure (MS) has been treated as a convention or an epiphenomenon by physicists and quantum chemists interpreting the mathematical formalism of quantum mechanics as the essential reality criterion in the submicroscopic world (R2 world). This paper argues that, (a) even in the R2 world there is a class of entities which are real per se, even though they cannot be separated from their material support, and MS may belong to that class; (b) MS actualizes a particular molecule from the (...)
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  9. Quantum Mechanics and Molecular Design in the Twenty First Century.Mark Eberhart - 2002 - 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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  10. ... Hasn't It? A Commentary on Eric Scerri's Paper ``has Quantum Mechanics Explained the Periodic Table?''.Bretislav Friedrich - 2004 - Foundations of Chemistry 6 (1):117-132.
  11. E. Thomas Strom & Angela K. Wilson : "Pioneers of Quantum Chemistry". [REVIEW]Kostas Gavroglu - 2015 - Hyle: International Journal for Philosophy of Chemistry 21 (1):61-63.
    Book Review of E. Thomas Strom & Angela K. Wilson : Pioneers of Quantum Chemistry, Washington/DC 2013.
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  12. From Physical Chemistry to Quantum Chemistry: How Chemists Dealt with Mathematics.Kostas Gavroglu & Ana Simões - 2012 - 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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  13. Neither Physics nor Chemistry: A History of Quantum Chemistry.Kostas Gavroglu & Ana Simões - 2011 - MIT Press.
    In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simoes examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes ...
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  14. Preparing the Ground for Quantum Chemistry in Great Britain: The Work of the Physicist R. H. Fowler and the Chemist N. V. Sidgwick. [REVIEW]Kostas Gavroglu & Ana SimÕes - 2002 - British Journal for the History of Science 35 (2):187-212.
    In this paper we will discuss some of the issues related to the attempts of Ralph Howard Fowler and Nevil Vincent Sidgwick to create a legitimizing space for quantum and theoretical chemistry in Britain. Although neither Fowler nor Sidgwick made original contributions to quantum chemistry, they followed closely the developments in the discipline, participated in meetings and discussions and delivered lectures, talks and addresses, where methodological topics, ontological questions and implicitly the problem of autonomy of the new discipline vis-à-vis both (...)
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  15. Field Equations, Quantum Mechanics and Geotropism.Han Geurdes - manuscript
    The biochemistry of geotropism in plants and gravisensing in e.g. cyanobacteria or paramacia is still not well understood today [1]. Perhaps there are more ways than one for organisms to sense gravity. The two best known relatively old explanations for gravity sensing are sensing through the redistribution of cellular starch statoliths and sensing through redistribution of auxin. The starch containing statoliths in a gravity field produce pressure on the endoplasmic reticulum of the cell. This enables the cell to sense direction. (...)
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  16. The Pauli Exclusion Principle and the Foundations of Chemistry.Peter Joseph Hall - 1986 - 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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  17. Molecules and Mereology.Rom Harré & Jean-Pierre Llored - 2013 - Foundations of Chemistry 15 (2):127-144.
    This paper widens the scope of our previous paper (Harré and Llored in Found Chem 13:63–76, 2011) by scrutinizing how whole/parts relations are involved in the study of molecules. In doing so, we point out two mereological fallacies which endanger both philosophical and chemical inferences. We also further explore how the concept of affordance is related to our mereological investigation. We then refer to quantum chemistry in order to pave the way for a new mereological approach for chemistry.
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  18. The Physicists, the Chemists, and the Pragmatics of Explanation.Robin Findlay Hendry - 2004 - 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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  19. Models and Approximations in Quantum Chemistry.Robin Findlay Hendry - 1998 - Poznan Studies in the Philosophy of the Sciences and the Humanities 63:123-142.
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  20. Austere Quantum Mechanics as a Reductive Basis for Chemistry.Hinne Hettema - 2013 - 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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  21. QTAIM as a Research Programme: A Reply to Shahbazian. [REVIEW]Hinne Hettema - 2013 - Foundations of Chemistry 15 (3):335-341.
    In this paper I briefly reply to Shant Shahbazian’s comments on my paper “Austere quantum mechanics as a reductive basis for chemistry” and argue that quantum theory of atoms in molecules can be characterised as a research programme in the theories of chemistry. I also explore the areas in which Shahbazian and me agree and disagree.
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  22. Explanation and Theory Formation in Quantum Chemistry.Hinne Hettema - 2009 - 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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  23. Is Quantum Chemistry a Degenerating Research Programme?Hinne Hettema - 2008 - 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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  24. Quantum Chemistry: Classical Scientific Papers.Hinne Hettema - 2000 - 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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  25. Theoretical Chemistry.Roald Hoffmann - 2004 - Foundations of Chemistry 6 (1):11-.
  26. On the Making of Quantum Chemistry in Germany.A. Karachalios - 2000 - Studies in History and Philosophy of Science Part B: Studies in History and Philosophy of Modern Physics 31 (4):493-510.
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  27. On the Making of Quantum Chemistry in Germany.Andreas Karachalios - 2000 - Studies in History and Philosophy of Science Part B: Studies in History and Philosophy of Modern Physics 31 (4):493-510.
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  28. When Can a Computer Simulation Act as Substitute for an Experiment? A Case-Study From Chemisty.Johannes Kästner & Eckhart Arnold - manuscript
    In this paper we investigate with a case study from chemistry under what conditions a simulation can serve as a surrogate for an experiment. The case-study concerns a simulation of H2-formation in outer space. We find that in this case the simulation can act as a surrogate for an experiment, because there exists comprehensive theoretical background knowledge in form of quantum mechanics about the range of phenomena to which the investigated process belongs and because any particular modelling assumptions as can (...)
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  29. Elements of the Third Kind and the Spin-Dependent Chemical Force.R. Garth Kidd - 2011 - Foundations of Chemistry 13 (2):109-119.
  30. The Role of Mathematics in the Experimental/Theoretical/Computational Trichotomy of Chemistry.R. Bruce King - 2000 - 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 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 and computationalchemistry. Mathematics (...)
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  31. Why Orbitals Do Not Exist?Martín Labarca & Olimpia Lombardi - 2010 - 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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  32. Disciplines, Models, and Computers: The Path to Computational Quantum Chemistry.Johannes Lenhard - 2014 - Studies in History and Philosophy of Science Part A 48:89-96.
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  33. Autonomy and Automation: Computational Modeling, Reduction, and Explanation in Quantum Chemistry.Johannes Lenhard - 2014 - The Monist 97 (3):339-358.
    This paper discusses how computational modeling combines the autonomy of models with the automation of computational procedures. In particular, the case of ab-initio methods in quantum chemistry will be investigated to draw two lessons from the analysis of computational modeling. The first belongs to general philosophy of science: Computational modeling faces a trade-off and enlarges predictive force at the cost of explanatory force. The other lesson is about the philosophy of chemistry: The methodology of computational modeling puts into doubt claims (...)
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  34. Kostas Gavroglu and Ana Simões: Neither Physics nor Chemistry. A History of Quantum Chemistry.Jean-Pierre Llored - 2016 - Foundations of Chemistry 18 (1):81-84.
    In line with their previous studies dedicated to quantum chemistry (Gavroglu and Simões 1994, 2000; Simões and Gavroglu 1997, 2001), the last joint publication by Kostas Gavroglu and Ana Simões provides the readers not only with a fine-grained, rigorous, and highly valuable book on the history of science but also with stimulating epistemological insights about the way ‘in-between’ disciplines, to use the authors’ turn of phrase, emerge from the convergence of diverging ‘styles’ of research and heterogeneous practices. To make their (...)
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  35. Whole-Parts Strategies in Quantum Chemistry: Some Philosophical and Mereological Lessons.Jean-Pierre Llored - 2014 - Hyle: International Journal for Philosophy of Chemistry 20 (1):141-163.
    Philosophers mainly refer to quantum chemistry in order to address questions about the reducibility or autonomy of chemistry relative to quantum physics, and to argue for or against ontological emergence. To make their point, they scrutinize quantum approximations and formalisms as if they were independent of the questions at stake. This paper proposes a return to history and to the laboratory so as to emphasize how quantum chemists never cease to negotiate the relationships between a molecule, its parts, and its (...)
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  36. 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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  37. Mereology and Quantum Chemistry: The Approximation of Molecular Orbital. [REVIEW]Jean-Pierre Llored - 2010 - 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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  38. Linking Chemistry with Physics: Arguments and Counterarguments. [REVIEW]Olimpia Lombardi - 2014 - Foundations of Chemistry 16 (3):181-192.
    The many-faced relationship between chemistry and physics is one of the most discussed topics in the philosophy of chemistry. In his recent book Reducing Chemistry to Physics. Limits, Models, Consequences, Hinne Hettema conceives this relationship as a reduction link, and devotes his work to defend this position on the basis of a “naturalized” concept of reduction. In the present paper I critically review three kinds of issues stemming from Hettema’s argumentation: philosophical, scientific and methodological.
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  39. On Recent Discussion Concerning Quantum Justification of the Periodic Table of the Elements.V. N. Ostrovsky - 2005 - Foundations of Chemistry 7 (3):235-239.
    The recent exchange on the quantum justification of the Periodic System of the Elements in this Journal between Scerri [Foundations of Chemistry 6: 93–116, 2004] and Friedrich [Foundations of Chemistry 6: 117–132, 2004] is supplemented by some methodological comments.
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  40. Early Impact of Quantum Physics on Chemistry: George Hevesy's Work on Rare Earth Elements and Michael Polanyi's Absorption Theory. [REVIEW]Gabor Pallo - 2011 - 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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  41. The Hyperbola of Quantum Chemistry: The Changing Practice and Identity of a Scientific Discipline in the Early Years of Electronic Digital Computers, 1945-65.Buhm Soon Park - 2003 - Annals of Science 60 (3):219-247.
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  42. The Value of Rough Quantum Mechanical Calculations.Linus Pauling - 1992 - Foundations of Physics 22 (6):829-838.
    During a few years beginning in 1927 rough quantum mechanical calculations of the energy of the ground states with simple wave functions based upon certain models were made for H 2 + , H2, and He 2 + . These calculations provided much insight into the nature of the chemical bond, a concept formulated empirically in the 19th century, and of the chemists' classical valence-bond theory, also formulated in the 19th century. Moreover, ideas suggested by the rough calculations permitted the (...)
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  43. Ontological Status of Molecular Structure.Guiseppe Del Re - 1998 - Hyle 4:81-103.
    Molecular structure has been treated as a convention or an epiphenomenon by physicists and quantum chemists interpreting the mathematical formalism of quantum mechanics as the essential reality criterion in the submicroscopic world . This paper argues that, even in the R2 world there is a class of entities which are real per se, even though they cannot be separated from their material support, and MS may belong to that class; MS actualizes a particular molecule from the many potentialities of a (...)
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  44. The Use of One-Electron Quantum Numbers to Describe Polyelectronic Systems.Robert M. Richman - 1999 - Foundations of Chemistry 1 (2):173-181.
    Atomic states are rigorously characterized by the total orbital angular momentum and the total spin angular momentum, but chemists persist in the use of electron configurations based on one-electron quantum numbers and simplified rules for predicting ground state configurations. This practice is defended against two lines of criticism, and its use in teaching chemistry is encouraged with the claim that the inductive approach of Mendeleev and the deductive approach initiated by Schrödinger compose the consummate example of that interaction of empirical (...)
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  45. Dynamics of Theory Change in Chemistry: Part 1. The Benzene Problem 1865-1945.G. S. - 1999 - 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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  46. The Ambiguity of Reduction.Eric R. Scerri - 2007 - Hyle 13 (2):67 - 81.
    I claim that the question of whether chemistry is reduced to quantum mechanics is more ambiguous and multi-faceted than generally supposed. For example, chemistry appears to be both reduced and not reduced at the same time depending on the perspective that one adopts. Similarly, I argue that some conceptual issues in quantum mechanics are ambiguous and can only be laid to rest by embracing paradox and ambiguity rather than regarding them as obstacles to be overcome. Recent work in the reduction (...)
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  47. Commentary on Allen & Kinght's Response to the Löwdin chAllenge.Eric R. Scerri - 2006 - 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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  48. Just How Ab Initio is Ab Initio Quantum Chemistry?Eric R. Scerri - 2004 - Foundations of Chemistry 6 (1):93-116.
  49. A Critique of Atkins' Periodic Kindom and Some Writings on Electronic Structure.Eric R. Scerri - 1999 - 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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  50. The Exclusion Principle, Chemistry and Hidden Variables.Eric R. Scerri - 1995 - 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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