Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00811
Abstract: Semiempirical methods like density functional tight-binding (DFTB) allow extensive phase space sampling, making it possible to generate free energy surfaces of complex reactions in condensed-phase environments. Such a high efficiency often comes at the cost… read more here.
Keywords: neural network; dftb; methodology; condensed phase ... See more keywords
Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Theory and Computation"
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