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

Subjects

Subjects :

General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials

Details

ISSN :

19327455 and 19327447

Volume :

127

Database :

OpenAIRE

Journal :

The Journal of Physical Chemistry C

Accession number :

edsair.doi...........a1f83f9cb194579b1a35b88bf96c8d84

Full Text :

https://doi.org/10.1021/acs.jpcc.2c05103