Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26830
Abstract: Optimized link bond parameters for the CαCβ bond of 22 different capped amino acid model systems have been determined at SCC DFTB/mio (self‐consistent charge density functional tight‐binding), SCC DFTB/3ob and GFNn‐xTB (n = 0, 1,… read more here.
Keywords: optimized link; link bond; tight binding; bond parameters ... See more keywords
Molecular dynamics study of correlations between IR peak position and bond parameters of silica and silicate glasses: Effects of temperature and stress
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the American Ceramic Society"
DOI: 10.1111/jace.15187
Abstract: In the IR spectra of silica and silicate glasses, the shifts of the maximum intensity position of the νSi-O-Si,as band upon heating or applying mechanical stress could be attributed to changes in the distribution of… read more here.
Keywords: silicate glasses; molecular dynamics; bond; position ... See more keywords
Regression Analysis of Bond Parameters between Corroded Rebar and Concrete Based on Reported Test Data
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Corrosion"
DOI: 10.1155/2018/5309243
Abstract: Reinforcement corrosion is a major cause of degradation in reinforced concrete structures. The fragile rust layer and cracking and spalling of the cover caused by splitting stress due to rust expansion can alter bond behaviors… read more here.
Keywords: regression analysis; regression; bond; test ... See more keywords