Water-Induced Structural Transformations in Flexible Two-Dimensional Layered Conductive Metal–Organic Frameworks (original) (raw)
This research focuses on the development and validation of flexible ab initio force fields (AIFFs) to study the structural and dynamic properties of two-dimensional metal-organic frameworks (MOFs) under realistic conditions. Using experimental crystallographic data for Co3(HHTP)2, a method was employed to optimize the structures of these frameworks at finite temperatures, capturing their inherent flexibility, which conventional static methods fail to represent. Comparisons of interlayer distances obtained from molecular dynamics simulations against experimental X-ray diffraction data highlight the accuracy of the developed force fields.