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Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study.

Liudmyla K. SviatenkoOlexandr IsayevLeonid GorbFrances C. HillDanuta LeszczynskaJerzy Leszczynski
Published in: J. Comput. Chem. (2015)
Keyphrases
  • three dimensional
  • experimental study
  • theoretical framework
  • surface reconstruction
  • statistical analysis
  • frequency domain
  • simulation study
  • multi view
  • empirical studies
  • high pressure