Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3488-4
Abstract: AbstractA molecular modeling study of symmetrical conformers of α-, β-, and γ-cyclodextrins in the gas and aqueous phases was carried out using the M06-2X density functional method, with SMD employed as an implicit solvation model. Eight symmetrical… read more here.
Keywords: study; stabilities naturally; naturally occurring; structures stabilities ... See more keywords
Structures and stabilities of small Co clusters on a Cu(111) surface: A theoretical study
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.05.014
Abstract: Abstract Structures and relative stabilities of small Co n clusters (n = 1–12) on a Cu(111) surface are studied using molecular dynamics simulations. It is shown that the supported clusters are all in two-dimensional island structures of… read more here.
Keywords: clusters 111; surface; small clusters; structures stabilities ... See more keywords
Structures, stabilities and electronic properties of Pt-Rh clusters based on DFT and Sutton-Chen potential
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.110751
Abstract: Abstract Using the density functional theory (DFT) at meta-generalized gradient approximation (meta-GGA) exchange-correlation TPSSTPSS functional with LANL2DZ pseudopotential, the variations of the geometric structures, stabilities and electronic properties with the changes of n and m… read more here.
Keywords: clusters based; based dft; properties clusters; electronic properties ... See more keywords
Electronically excited state structures and stabilities of organic small molecules: A DFT study of triphenylamine derivatives
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2021.111256
Abstract: Abstract Information on the structures and stabilities of electronically excited organic small molecules is critically important for their many applications. In this work, we report the results of excited state structures and stabilities of eight… read more here.
Keywords: excited state; structures stabilities; electronically excited; organic small ... See more keywords
Structures, stabilities and electronic properties of TimSi−n (m = 1‒2, n = 14‒20) clusters: a combined ab initio and experimental study
Sign Up to like & getrecommendations! Published in 2020 at "European Physical Journal Plus"
DOI: 10.1140/epjp/s13360-020-00745-6
Abstract: Titanium-doped silicon clusters anions, TimSi− (m = 1‒2, n = 14‒20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of TimSi− clusters have been globally searched using a genetic algorithm combined with DFT… read more here.
Keywords: properties timsi; timsi clusters; clusters combined; electronic properties ... See more keywords