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Density Functional Theory and Quantum Chemistry Studies on dry and wet NaCl

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Density Functional Theory and Quantum Chemistry Studies on dry and wet NaCl

Density Functional Theory and Quantum Chemistry Studies on dry and wet NaCl

This note covers the following topics: Theoretical Background, Bulk NaCl and NaCl(001), Monoatomic Steps on NaCl(001), Halogen Adatoms on Alkali Halide Surfaces, Towards a High Precision Estimate of the Adsorption Energy of Water on Salt, Hybrid xc Functionals for Water Adsorption on NaCl(001) and Electronic Structure Analysis.

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s102 Pages
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