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- W2964507652 abstract "Abstract We identify scale mismatch as the specific challenge in atomic modeling of carbon nanomaterials for energy applications. Carbon nanomaterials typically involve structural features in nanoscale customized for the application. Mechanical properties of nanomaterial reside in the comfort zone of classical force field modeling. However, the functional features of them in energy applications require quantum chemical approach to be investigated. Semiempirical (SE) quantum methods are suitable for the quantum chemical investigation of nanoscale materials. We discuss density-functional tight-binding method as a SE method with examples of carbon nanomaterials." @default.
- W2964507652 created "2019-08-13" @default.
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- W2964507652 date "2019-01-01" @default.
- W2964507652 modified "2023-09-26" @default.
- W2964507652 title "Atomic simulation of carbon nanomaterials for energy application" @default.
- W2964507652 doi "https://doi.org/10.1016/b978-0-12-814083-3.00017-2" @default.
- W2964507652 hasPublicationYear "2019" @default.
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