Structural Properties of Metal-Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach
利用密度泛函紧束缚分子动力学(DFTB MD)方法研究高温条件下金属有机框架的结构性质
期刊:Journal of Physical Chemistry C
影响因子:3.2
doi:10.1021/acs.jpcc.2c05103
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