Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method
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DOI: 10.1021/acs.jctc.7b00479
Abstract: A water/(101) anatase TiO2 interface has been investigated with the DFT-based self-consistent-charge density functional tight-binding theory (SCC-DFTB). By comparison of the computed structural, energetic, and dynamical properties with standard DFT-GGA and experimental data, we assess… read more here.
Keywords: scc dftb; water; dftb; surface ... See more keywords
Canonical, Deprotonated or Zwitterionic? A Computational Study on Amino Acid Interaction with the TiO2 (101) Anatase Surface
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b03305
Abstract: The interaction of 11 amino acids with the TiO2 (101) anatase surface was investigated by means of PBE-D2* periodic simulations, both from a static and dynamic points of view. Several adsorption states, with the amino… read more here.
Keywords: amino acids; amino acid; surface; tio2 101 ... See more keywords