Structural Properties of Metal–Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach

por Purtscher, Felix R. S., Christanell, Leo, Schulte, Moritz, Seiwald, Stefan, Rödl, Markus, Ober, Isabell, Maruschka, Leah K., Khoder, Hassan, Schwartz, Heidi A., Bendeif, El-Eulmi, Hofer, Thomas S.
Publicado 2023