Sort by
Refine Your Search
-
of radionuclides on clay mineral surfaces using DFT Kinetic Monte Carlo simulations with activation energy barriers as input to simulate large-scale interactions of nuclides with surfaces Preparation and
-
at the Humboldt-Universität zu Berlin, where DFT calculations will be performed. running simulations and compare them to experimental results in close cooperation with the experimental group at IKZ. applying
-
-to-olefins, syngas-to-olefins) involve the production of hydrocarbons from renewable raw materials. In addition to periodic density functional theory (DFT), ab initio methods and molecular dynamics (MD
-
link structure-property relationships from DFT, MD, phase-field, TEM/SEM, and other multimodal datasets from simulation and experiment Develop benchmarking protocols and toolkits to evaluate AI models