Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.01.005
Abstract: Abstract Common local and semi-local density functionals poorly describe the molecular physisorption on metal surfaces due to the lack of dispersion interactions. In the last decade, several correction schemes have been proposed to amend this… read more here.
Keywords: aromatic systems; reparameterization strategy; correction; metal ... See more keywords
Isocyanic acid (HNCO) dissociation on Rh(001) surface: A DFT study with and without dispersion correction
Sign Up to like & getrecommendations! Published in 2021 at "Surface Science"
DOI: 10.1016/j.susc.2020.121744
Abstract: Abstract The adsorption and coadsorption of CO and NH species, and the dissociation of HNCO molecule on the flat Rh(001) surface have been investigated using density functional theory (DFT) with GGA-PBE functional. Also, effect of… read more here.
Keywords: dissociation; dispersion correction; surface; 001 surface ... See more keywords
Quantifying the Contribution of the Dispersion Interaction and Hydrogen Bonding to the Anisotropic Elastic Properties of Chitin and Chitosan.
Sign Up to like & getrecommendations! Published in 2022 at "Biomacromolecules"
DOI: 10.1021/acs.biomac.1c01488
Abstract: The elastic tensors of chitin and chitosan allomorphs were calculated using density functional theory (DFT) with and without the dispersion correction and compared with experimental values. The longitudinal Young's moduli were 114.9 or 126.9 GPa… read more here.
Keywords: hydrogen bonding; dispersion correction; dispersion; hydrogen ... See more keywords
High-resolution multi-wavelength lensless diffraction imaging with adaptive dispersion correction.
Sign Up to like & getrecommendations! Published in 2021 at "Optics express"
DOI: 10.1364/oe.419128
Abstract: Multi-wavelength imaging diffraction system is a promising phase imaging technology due to its advantages of no mechanical movement and low complexity. In a multi-wavelength focused system, spectral bandwidth and dispersion correction are critical for high… read more here.
Keywords: dispersion correction; multi; diffraction; multi wavelength ... See more keywords