Properties

DiaDEM is built around properties computed for organic electronic materials: Users can search the database for materials for a specific purpose based on precomputed or pre-estimated properties; On-demand computations provide properties that are too complex to compute for all materials but are essential to refine candidates from the database search. In the following you can find details of all properties that were either precomputed or are available for on-demand computations, including a description of available methods and benchmarks to experimental data.

Precomputed properties

• HOMO, LUMO
• S, T, f: Excited state properties
• Conjugate ratio
• Solubility
• Toxicity flag
• Patent flag

Properties for on-demand computations

• Electron and Hole Mobility
  • Muti-scale origin of the mobility
  • Nanomatch Multiscale Workflow for Charge Carrier Mobility
  • Relation to Experimental Techniques
  • References
• Morphology
  • What is Material Morphology?
  • Importance of Morphology
  • Generating Atomistic Morphologies Starting from First Principles
  • Nanomatch Multiscale Workflow for Morphology
  • References
• Stokes Shift
  • What is Stokes Shift
  • Restrictions of the vacuum calculations
• Ionization Potential (IP) and Electron Affinity (EA) in solid-state
  • What is IP and EA
  • References