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

Benchmark of Density Functionals for the Calculation of the Redox Potential of Fe(3+)/Fe(2+) Within Protein Coordination Shells

por Listyarini, Risnita Vicky, Gesto, Diana Sofia, Paiva, Pedro, Ramos, Maria João, Fernandes, Pedro Alexandrino
Publicado 2019

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