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

  • Category: Chemistry
  • Author: vorgelegt von
  • Pages: 102
  • File type: PDF

Read and download free Book intituled Density Functional Theory and Quantum Chemistry Studies on dry and wet NaCl in format PDF written by vorgelegt von.

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

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