A quantum mechanically derived force field to predict CO2Adsorption on calcite {10.4} in an aqueous environment

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A quantum mechanically derived force field to predict CO2Adsorption on calcite {10.4} in an aqueous environment

© 2017 American Chemical Society. Density functional theory (DFT) with semiempirical dispersion corrections (DFT-D2) has been used to calculate the binding energy of a CO 2 molecule on the calcite {10.4} surface for different positions and orientations. This generated potential energy landscape was...

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Bibliographic Details
Main Authors:	Silvestri, A., Budi, A., Ataman, E., Olsson, M., Andersson, M., Stipp, S., Gale, J., Raiteri, Paolo
Format:	Journal Article
Published:	American Chemical Society 2017
Online Access:	http://purl.org/au-research/grants/arc/DP160100677 http://hdl.handle.net/20.500.11937/58390

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