… This study aims to investigate how anticancer drugs load into UiO-66 cavities as nanocarriers
using molecular dynamics simulation methods. UiO-66 is used in this work as the carrier …

… we use molecular dynamics simulations to investigate the viability of using the UiO-66 MOF
for … Pb(II) ions are observed to adsorb onto the UiO-66 framework under favorable conditions, …

… In this study, only the perfect UiO-66-NH 2 material was selected as the platform for
encapsulating Pd n clusters, although it has been suggested that the defect sites in UiO-66 and its …

… Also, the molecular electrostatic potential maps and frontier molecular … The results of this
theoretical revealed that UiO-66-(COOH) 2 … Molecular dynamic simulations can be a very useful …

… Along the reaction path, we performed advanced molecular dynamic simulations by means
… , which during the duration of the molecular dynamics crosses the entire range of CV with a …

… Herein, UiO-66 is selected as the adsorbent to investigate the adsorption mechanisms with
… surface of UiO-66. Obviously, the difference of adsorption capacity proves UiO-66 tends to …

… initio molecular dynamics and classical molecular dynamics … water in the pristine defect-free
UiO-66, one Zr-based metal–… of UiO-66, the binding interaction between water and UiO-66, …

… metal–organic framework (MOF) UiO-66(Zr) has been studied by means of quasi-elastic
neutron scattering (QENS) measurements combined with molecular dynamics (MD) simulations. …

… Each of the bricks in UiO-66 is connected to 12 ditopic BDC linkers and, within the brick, …
Very recently, operando molecular dynamics (MD) simulations revealed that thermal activation …

… of drugs in UiO-66 has not been identified and need a further investigation. Hence, we utilized
molecular dynamic (MD) simulation to investigate the adsorption mechanism of UiO-66 as …