Search results for 'Quantum Chemistry' (try it on Scholar)

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  1. Towards A. Possible Explanation Of Quantum (1999). The Creation, Discovery, View: Towards a Possible Explanation of Quantum Reality. In Maria Luisa Dalla Chiara (ed.), Language, Quantum, Music. 105.score: 150.0
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  2. Hinne Hettema (2009). Explanation and Theory Formation in Quantum Chemistry. Foundations of Chemistry 11 (3):145-174.score: 93.0
    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 (...)
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  3. Jean-Pierre Llored (2012). Emergence and Quantum Chemistry. Foundations of Chemistry 14 (3):245-274.score: 93.0
    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 (...)
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  4. Kostas Gavroglu & Ana Simões (2012). From Physical Chemistry to Quantum Chemistry: How Chemists Dealt with Mathematics. Hyle 18 (1):45 - 69.score: 90.0
    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 (...)
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  5. 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.score: 75.0
    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 (...)
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  6. Jean-Pierre Llored (forthcoming). Kostas Gavroglu and Ana Simões: Neither Physics nor Chemistry. A History of Quantum Chemistry. Foundations of Chemistry:1-4.score: 63.0
    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 (...)
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  7. Hinne Hettema (2008). Is Quantum Chemistry a Degenerating Research Programme? Logic and Philosophy of Science 6 (1):3-23.score: 60.0
    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, (...)
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  8. Hinne Hettema (2000). Quantum Chemistry: Classical Scientific Papers. World Scientific.score: 60.0
    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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  9. William Goodwin (forthcoming). Quantum Chemistry and Organic Theory. 80 (5):1159-1169.score: 60.0
    In this essay I consider whether the theory of organic chemistry is reducible to the theory of quantum chemistry. Using philosophical machinery developed by James Woodward, I characterize the understanding provided by both theories. Then I argue that there are systematic reasons to suspect that quantum chemistry is incapable of supporting some of the significant explanations, predictions, and applications underwritten by an understanding of theoretical organic chemistry. Consequently, even should quantum chemistry be (...)
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  10. Kostas Gavroglu & Ana Simões (2011). Neither Physics nor Chemistry: A History of Quantum Chemistry. The Mit Press.score: 60.0
    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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  11. Jean-Pierre Llored (2010). Mereology and Quantum Chemistry: The Approximation of Molecular Orbital. [REVIEW] Foundations of Chemistry 12 (3):203-221.score: 57.0
    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 (...)
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  12. Hinne Hettema (2013). Austere Quantum Mechanics as a Reductive Basis for Chemistry. Foundations of Chemistry 15 (3):311-326.score: 57.0
    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 (...)
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  13. Eric R. Scerri (1994). Has Chemistry Been at Least Approximately Reduced to Quantum Mechanics? PSA: Proceedings of the Biennial Meeting of the Philosophy of Science Association 1994:160 - 170.score: 51.0
    Differing views on reduction are briefly reviewed and a suggestion is made for a working definition of 'approximate reduction'. Ab initio studies in quantum chemistry are then considered, including the issues of convergence and error bounds. This includes an examination of the classic studies on CH2 and the recent work on the Si2C molecule. I conclude that chemistry has not even been approximately reduced.
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  14. Gerald F. Thomas (2012). The Emancipation of Chemistry. Foundations of Chemistry 14 (2):109-155.score: 48.0
    In his classic work The Mind and its Place in Nature published in 1925 at the height of the development of quantum mechanics but several years after the chemists Lewis and Langmuir had already laid the foundations of the modern theory of valence with the introduction of the covalent bond, the analytic philosopher C. D. Broad argued for the emancipation of chemistry from the crass physicalism that led physicists then and later—with support from a rabblement of philosophers who (...)
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  15. Eric R. Scerri (2004). Just How Ab Initio is Ab Initio Quantum Chemistry? Foundations of Chemistry 6 (1):93-116.score: 48.0
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  16. Rom Harré & Jean-Pierre Llored (2013). Molecules and Mereology. Foundations of Chemistry 15 (2):127-144.score: 48.0
    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 (...). (shrink)
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  17. Joseph E. Earley (2012). A Neglected Aspect of the Puzzle of Chemical Structure: How History Helps. [REVIEW] Foundations of Chemistry 14 (3):235-243.score: 48.0
    Intra-molecular connectivity (that is, chemical structure) does not emerge from computations based on fundamental quantum-mechanical principles. In order to compute molecular electronic energies (of C 3 H 4 hydrocarbons, for instance) quantum chemists must insert intra-molecular connectivity “by hand.” Some take this as an indication that chemistry cannot be reduced to physics: others consider it as evidence that quantum chemistry needs new logical foundations. Such discussions are generally synchronic rather than diachronic —that is, they neglect (...)
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  18. Mauro Causá, Andreas Savin & Bernard Silvi (2014). Atoms and Bonds in Molecules and Chemical Explanations. Foundations of Chemistry 16 (1):3-26.score: 48.0
    The concepts of atoms and bonds in molecules which appeared in chemistry during the nineteenth century are unavoidable to explain the structure and the reactivity of the matter at a chemical level of understanding. Although they can be criticized from a strict reductionist point of view, because neither atoms nor bonds are observable in the sense of quantum mechanics, the topological and statistical interpretative approaches of quantum chemistry (quantum theory of atoms in molecules, electron localization (...)
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  19. 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.score: 45.0
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  20. Hasok Chang, Jeremiah James, Paul Needham, Kostas Gavroglu & Ana Simões (2013). Historical and Philosophical Perspectives on Quantum Chemistry. Metascience 22 (3):523-544.score: 45.0
  21. 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.score: 45.0
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  22. A. Karachalios (2000). On the Making of Quantum Chemistry in Germany. Studies in History and Philosophy of Science Part B 31 (4):493-510.score: 45.0
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  23. Carsten Seck (2012). Metaphysics Within Chemical Physics: The Case of Ab Initio Molecular Dynamics. [REVIEW] Journal for General Philosophy of Science 43 (2):361-375.score: 45.0
    This paper combines naturalized metaphysics and a philosophical reflection on a recently evolving interdisciplinary branch of quantum chemistry, ab initio molecular dynamics. Bridging the gaps among chemistry, physics, and computer science, this cutting-edge research field explores the structure and dynamics of complex molecular many-body systems through computer simulations. These simulations are allegedly crafted solely by the laws of fundamental physics, and are explicitly designed to capture nature as closely as possible. The models and algorithms employed, however, involve (...)
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  24. Robin Findlay Hendry (1998). Models and Approximations in Quantum Chemistry. Poznan Studies in the Philosophy of the Sciences and the Humanities 63:123-142.score: 45.0
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  25. Johannes Lenhard (forthcoming). Disciplines, Models, and Computers: The Path to Computational Quantum Chemistry. Studies in History and Philosophy of Science Part A.score: 45.0
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  26. Olimpia Lombardi (forthcoming). Linking Chemistry with Physics: Arguments and Counterarguments. [REVIEW] Foundations of Chemistry:1-12.score: 45.0
    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 (Reducing chemistry to physics. Limits, models, consequences, Rijksuniversiteit Groningen, Groningen, 2012) 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 (...)
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  27. Buhm Soon Park (2003). The Hyperbola of Quantum Chemistry: The Changing Practice and Identity of a Scientific Discipline in the Early Years of Electronic Digital Computers, 1945-65. Annals of Science 60 (3):219-247.score: 45.0
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  28. Hinne Hettema (2012). Reducing Chemistry to Physics: Limits, Models, Consequences. Createspace.score: 42.0
    Chemistry and physics are two sciences that are hard to connect. Yet there is significant overlap in their aims, methods, and theoretical approaches. In this book, the reduction of chemistry to physics is defended from the viewpoint of a naturalised Nagelian reduction, which is based on a close reading of Nagel's original text. This naturalised notion of reduction is capable of characterising the inter-theory relationships between theories of chemistry and theories of physics. The reconsideration of reduction also (...)
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  29. Eric R. Scerri (2007). The Ambiguity of Reduction. Hyle 13 (2):67 - 81.score: 42.0
    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 (...)
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  30. Andrea I. Woody (2000). Putting Quantum Mechanics to Work in Chemistry: The Power of Diagrammatic Representation. Philosophy of Science 67 (3):627.score: 39.0
    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 (...)
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  31. Martín Labarca & Olimpia Lombardi (2010). Why Orbitals Do Not Exist? Foundations of Chemistry 12 (2):149-157.score: 39.0
    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 (...)
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  32. Shant Shahbazian (2013). Comment on “Austere Quantum Mechanics as a Reductive Basis for Chemistry”. Foundations of Chemistry 15 (3):327-334.score: 39.0
  33. Eric Scerri (2010). Explaining the Periodic Table, and the Role of Chemical Triads. Foundations of Chemistry 12 (1):69-83.score: 39.0
    Some recent work in mathematical chemistry is discussed. It is claimed that quantum mechanics does not provide a conclusive means of classifying certain elements like hydrogen and helium into their appropriate groups. An alternative approach using atomic number triads is proposed and the validity of this approach is defended in the light of some predictions made via an information theoretic approach that suggests a connection between nuclear structure and electronic structure of atoms.
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  34. Mario Castagnino (2010). Matters Are Not so Clear on the Physical Side. Foundations of Chemistry 12 (2):159-166.score: 39.0
    According to ontological reductionism, molecular chemistry refers, at last, to the quantum ontology; therefore, the ontological commitments of chemistry turn out to be finally grounded on quantum mechanics. The main problem of this position is that nobody really knows what quantum ontology is. The purpose of this work is to argue that the confidence in the existence of the physical entities described by quantum mechanics does not take into account the interpretative problems of the (...)
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  35. Eamonn Healy (2011). Heisenberg's Chemical Legacy: Resonance and the Chemical Bond. [REVIEW] Foundations of Chemistry 13 (1):39-49.score: 36.0
    Heisenberg’s explanation of how two coupled oscillators exchange energy represented a dramatic success for his new matrix mechanics. As matrix mechanics transmuted into wave mechanics, resulting in what Heisenberg himself described as …an extraordinary broadening and enrichment of the formalism of the quantum theory , the term resonance also experienced a corresponding evolution. Heitler and London’s seminal application of wave mechanics to explain the quantum origins of the covalent bond, combined with Pauling’s characterization of the effect, introduced resonance (...)
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  36. Ilkka Niiniluoto & Critical Scientific Realism (2001). Van Brakel: Philosophy of Chemistry. Between the Manifest and the Scientific Image (Louvain Philosophical Studies 15), Leuven 2000 (Leuven University Press), XXII+ 246 Index (Bfr. 700,–). Cao, Tian Yu (Ed.): Conceptual Foundation of Quantum Field Theory. Cambridge (Univer-Sity Press) 1999, XIX+ 399 Index (£ 60.–). [REVIEW] Journal for General Philosophy of Science 32:199-200.score: 36.0
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  37. Eric R. Scerri (1994). Prediction of the Nature of Hafnium From Chemistry, Bohr's Theory and Quantum Theory. Annals of Science 51 (2):137-150.score: 36.0
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  38. Mansoor Niaz (1998). From Cathode Rays to Alpha Particles to Quantum of Action: A Rational Reconstruction of Structure of the Atom and its Implications for Chemistry Textbooks. Science Education 82 (5):527-552.score: 36.0
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  39. Eric Scerri & Andrea I. Woody (2000). Philosophy of Biology, Psychology, and Neuroscience-Philosophy of Chemistry-Putting Quantum Mechanics to Work in Chemistry: The Power of Diagrammatic Representation. Philosophy of Science 67 (3).score: 36.0
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  40. Hinne Hettema (2008). A Note on Michael Weisberg's: Challenges to the Structural Conception of Chemical Bonding. [REVIEW] Foundations of Chemistry 10 (2):135-142.score: 33.0
    Michael Weisberg’s recent 2007 paper on the chemical bond makes the claim that the chemical notion of the covalent bond is in trouble. This note casts doubts on that claim.
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  41. W. Gans, Alexander Blumen & A. Amann (eds.) (1991). Large-Scale Molecular Systems: Quantum and Stochastic Aspects--Beyond the Simple Molecular Picture. Plenum Press.score: 33.0
  42. J. van Brakel (2010). Chemistry and Physics: No Need for Metaphysical Glue. [REVIEW] Foundations of Chemistry 12 (2):123-136.score: 30.0
    Using the notorious bridge law “water is H 2 O” and the relation between molecular structure and quantum mechanics as examples, I argue that it doesn’t make sense to aim for specific definition(s) of intertheoretical or interdiscourse relation(s) between chemistry and physics (reduction, supervenience, what have you). Proposed definitions of interdiscourse and part-whole relations are interesting only if they provide insight in the variegated interconnected patchwork of theories and beliefs. There is “automatically” some sort of interdiscourse relation if (...)
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  43. Eric Scerri (2005). Some Aspects of the Metaphysics of Chemistry and the Nature of the Elements. Hyle 11 (2):127 - 145.score: 30.0
    There is now a considerable body of published work on the epistemology of modern chemistry, especially with regard to the nature of quantum chemistry. In addition, the question of the metaphysical underpinnings of chemistry has received a good deal of attention. The present article concentrates on metaphysical considerations including the question of whether elements and groups of elements are natural kinds. It is also argued that an appeal to the metaphysical nature of elements can help clarify (...)
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  44. Cynthia Kolb Whitney (2007). Relativistic Dynamics in Basic Chemistry. Foundations of Physics 37 (4-5):788-812.score: 30.0
    This paper revisits the historical sequence in which some of the major developments of 20th-century physics occurred, and explores how theories could have turned out differently, if the sequence of developments had been different. It shows how a delay in founding special relativity theory until after (1) at least one puzzling problem in electromagnetic theory could be acknowledged, and (2) sat least some of the experimental observations pertinent to the development of quantum mechanics had become well known, could have (...)
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  45. Eric Scerri (2012). What is an Element? What is the Periodic Table? And What Does Quantum Mechanics Contribute to the Question? Foundations of Chemistry 14 (1):69-81.score: 30.0
    This article considers two important traditions concerning the chemical elements. The first is the meaning of the term “element” including the distinctions between element as basic substance, as simple substance and as combined simple substance. In addition to briefly tracing the historical development of these distinctions, I make comments on the recent attempts to clarify the fundamental notion of element as basic substance for which I believe the term “element” is best reserved. This discussion has focused on the writings of (...)
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  46. Mark E. Eberhart & Travis E. Jones (2013). The Two Faces of Chemistry: Can They Be Reconciled? [REVIEW] Foundations of Chemistry 15 (3):277-285.score: 30.0
    Shortly before his death, Richard Bader commented in this Journal on the dichotomy that exists within chemistry and between chemists. We believe that the dichotomy results from different goals and objectives inherent in the chemical disciplines. At one extreme are designers who synthesize new molecules with interesting properties. For these chemists, the rationale underpinning molecular synthesis is far less important than the end product—the molecules themselves. At the other extreme are the chemists who seek a fundamental understanding of molecular (...)
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  47. Hinne Hettema (2012). The Unity of Chemistry and Physics: Absolute Reaction Rate Theory. Hyle 18 (2):145 - 173.score: 30.0
    Henry Eyring's absolute rate theory explains the size of chemical reaction rate constants in terms of thermodynamics, statistical mechanics, and quantum chemistry. In addition it uses a number of unique concepts such as the 'transition state'. A key feature of the theory is that the explanation it provides relies on the comparison of reaction rate constant expressions derived from these individual theories. In this paper, the example is used to develop a naturalized notion of reduction and the unity (...)
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  48. Olimpia Lombardi & Juan Camilo Martínez González (2012). Entre mecánica cuántica y estructuras químicas: ¿a qué refiere la química cuántica? Scientiae Studia 10 (4):649-670.score: 30.0
    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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  49. W. H. Eugen Schwarz (2007). Recommended Questions on the Road Towards a Scientific Explanation of the Periodic System of Chemical Elements with the Help of the Concepts of Quantum Physics. Foundations of Chemistry 9 (2):139-188.score: 27.0
    Periodic tables (PTs) are the ‘ultimate paper tools’ of general and inorganic chemistry. There are three fields of open questions concerning the relation between PTs and physics: (i) the relation between the chemical facts and the concept of a periodic system (PS) of chemical elements (CEs) as represented by PTs; (ii) the internal structure of the PS; (iii)␣The relation between the PS and atomistic quantum chemistry. The main open questions refer to (i). The fuzziness of the concepts (...)
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  50. A. T. Balaban (2005). Reflections About Mathematical Chemistry. Foundations of Chemistry 7 (3):289-306.score: 27.0
    A personal account is presented for the present status of mathematical chemistry, with emphasis on non-numerical applications. These use mainly graph-theoretical concepts. Most computational chemical applications involve quantum chemistry and are therefore largely reducible to physics, while discrete mathematical applications often do not. A survey is provided for opinions and definitions of mathematical chemistry, and then for journals, books and book series, as well as symposia of mathematical chemistry.
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