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

Autor:	Felix R. S. Purtscher, Leo Christanell, Moritz Schulte, Stefan Seiwald, Markus Rödl, Isabell Ober, Leah K. Maruschka, Hassan Khoder, Heidi A. Schwartz, El-Eulmi Bendeif, Thomas S. Hofer
Rok vydání:	2023
Předmět:	General Energy Physical and Theoretical Chemistry Surfaces Coatings and Films Electronic Optical and Magnetic Materials
Zdroj:	The Journal of Physical Chemistry C. 127:1560-1575
ISSN:	1932-7455 1932-7447
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a1f83f9cb194579b1a35b88bf96c8d84 https://doi.org/10.1021/acs.jpcc.2c05103 Zobrazit plný text záznamu