Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5—A Semi-empirical Molecular Dynamics Study

por Listyarini, Risnita Vicky, Gamper, Jakob, Hofer, Thomas S.
Publicado 2023

Accessing Position Space Wave Functions in Band Structure Calculations of Periodic Systems—A Generalized, Adapted Numerov Implementation for One-, Two-, and Three-Dimensional Quant...

por Gamper, Jakob, Kluibenschedl, Florian, Weiss, Alexander K. H., 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

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