[ASAP] Beyond the Status Quo: Density Functional Tight Binding and Neural Network Potentials as a Versatile Simulation Strategy to Characterize Host –Guest Interactions in Metal- and Covalent Organic Frameworks

The Journal of Physical Chemistry LettersDOI: 10.1021/acs.jpclett.3c00941

Source: The Journal of Physical Chemistry Letters - June 23, 2023 Category: Chemistry Authors: Thomas S. Hofer, Risnita Vicky Listyarini, Emir Hajdarevic, Lukas Maier, Felix R. S. Purtscher, Jakob Gamper, and Friedrich Hanser Source Type: research