Abstract
A theoretical treatment of a chemical system, i.e., an atom or a molecule, ideally implies an investigation that relies on established physical principles, and calculation rather than experiment, to furnish the properties of interest. Such a procedure is valuable in (1) Computing a property inaccessible to measurement, since the ensuing provision of a structural description of the system on an atomic level may then be used to interpret quantities measured on the bulk sample (2) Testing underlying theory, to provide an understanding of the behavior of the system and an ability to predict other properties.
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Morton-Blake, D.A., Corish, J. (1996). Atomistic Simulation Investigations of Electroactive Polymers. In: Lyons, M.E.G. (eds) Electroactive Polymer Electrochemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-1715-7_1
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