Calculating and Characterizing the Charge Distributions in Solids.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00440
Abstract: Accurate estimation of the partial atomic charges on metal centers is useful for understanding electronic and catalytic properties of materials. But different methods of calculating these charges may give quite different results; this issue has… read more here.
Keywords: charges metal; charge; density; metal ... See more keywords
Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential
Sign Up to like & getrecommendations! Published in 2018 at "Nature Communications"
DOI: 10.1038/s41467-018-03137-8
Abstract: Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in… read more here.
Keywords: polarizable lennard; jones potential; charges metal; lennard jones ... See more keywords