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Explaining the Closure of Calculated HOMO-LUMO Gaps in Biomolecular Systems

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Large-Scale Quantum-Mechanical Enzymology

Part of the book series: Springer Theses ((Springer Theses))

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Abstract

It is quite alarming that several publications exist in the literature raising serious questions about the applicability of DFT techniques to large-scale systems such as water clusters and proteins [1–6].

Discovery consists of seeing what everybody has seen and thinking what nobody has thought.

—Albert Szent-Györgyi (1893–1986)

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  1. Massachusetts Institute of Technology, Cambridge, MA, USA

    Greg Lever

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  1. Greg Lever
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Lever, G. (2015). Explaining the Closure of Calculated HOMO-LUMO Gaps in Biomolecular Systems. In: Large-Scale Quantum-Mechanical Enzymology. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-319-19351-9_5

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