Sort by
Refine Your Search
-
Category
-
Country
-
Program
-
Field
-
atomistic simulation methods, such as molecular dynamics, density functional theory, and machine-learning force fields, to elucidate the deformation mechanisms activated by external stimuli. The candidate
-
of materials. The position requires extensive knowledge in performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to elucidate complex reaction mechanisms occurring
-
project will employ calculations based on density functional theory (DFT) and extensions of DFT, such as DFT+U and DFT in combination with dynamical mean-field theory (DMFT). It is embedded in a consortium
-
hydrogen generation, using density functional theory (DFT) and its time-dependent extension (TDDFT). 2. In silico design and characterization of new photosensitizers for green hydrogen generation, using
-
computational, theoretical, or physical chemistry, or chemical physics. Candidates with expertise in density functional theory (DFT) or theoretical spectroscopy are particularly encouraged to apply. 4 selected
-
validate the predictions of the ML models by means of atomistic modeling, in particular density functional theory (DFT) calculations, obtaining simulated electronic and emission spectra for the CDs. Finally
-
of Technology combines outstanding research in many-body physics, materials theory and plasma physics. Our teams develop and apply state-of-the-art numerical methods and simulations – from density functional
-
model development, along with proficiency in programming (e.g., Mathematica, Python), is expected. Basic familiarity with density-functional theory (DFT) or similar computational methods is welcome
-
-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
-
advanced characterization methods of inorganic materials and their assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics