Towards modeling spatiotemporal processesin metal-organic frameworks
180-181
ISBN/ISSN:
Invited talk
Conference / event / venue
MOF2022
Dresden, Germany
Sunday, 4 September, 2022 to Wednesday, 7 September, 2022
S. Vandenhaute
Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials
ISBN/ISSN:
Talk
Conference / event / venue
DFT2022
Brussels, Belgium
Monday, 29 August, 2022 to Friday, 2 September, 2022
It's all about time: Understanding the impact of coarse graining on accelerated diffusion in nanoporous materials
Towards accurate prediction of diffusivities with machine learning techniques: light olefin diffusion in aluminophosphates during MTO conversion
One crystal, two phases: Designing phase coexistence in metal-organic frameworks for nanosensing and -actuating
Enthalpy or entropy? How temperature changes the dynamics of alkene cracking intermediates via ab initio derived machine learning potentials
Dynamic nano-sponges: nuclear quantum effects meet neural network potentials
Beyond periodicity: finite crystal modelling of metal-organic frameworks
Accurate description of phase transitions in flexible materials using transferable machine learning potentials
Master of Science in Engineering Physics
2022
UGain (building 60, Magnel), Technologiepark, Zwijnaarde
Towards realistic computational models of nanoporous materials using dimensionality reduction methods
Pages
