Storage and diffusion of CO(2) in covalent organic frameworks—A neural network-based molecular dynamics simulation approach

por Kriesche, Bernhard M., Kronenberg, Laura E., Purtscher , Felix R. S., Hofer, Thomas S.
Publicado 2023

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 Coval...

por Hofer, Thomas S., Listyarini, Risnita Vicky, Hajdarevic, Emir, Maier, Lukas, Purtscher, Felix R. S., Gamper, Jakob, Hanser, Friedrich
Publicado 2023

Structural, dynamical, and photochemical properties of ortho-tetrafluoroazobenzene inside a flexible MOF under visible light irradiation

por Rödl, Markus, Kerschbaumer, Samuel, Kopacka, Holger, Blaser, Laura, Purtscher, Felix R. S., Huppertz, Hubert, Hofer, Thomas S., Schwartz, Heidi A.
Publicado 2021

Terminal methylene phosphonium ions: precursors for transient monosubstituted phosphinocarbenes

por Löwe, Pawel, Wünsche, Marius A., Purtscher, Felix R. S., Gamper, Jakob, Hofer, Thomas S., Wilm, Lukas F. B., Röthel, Maike B., Dielmann, Fabian
Publicado 2023

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