BIOVIAMaterials Science
DMol3 Advanced
The DMol3 advanced course offers detailed introduction to accurate prediction of electronic properties, chemical reactions, IR and Raman spectra, optical properties, and electron transport properties.
- Level
- Advanced
- Length
- 4 hours
- Product
- Materials Studio
- Delivery
- Instructor-led or eLearning
Topics covered
- Properties calculations in DMol3
- Band structure
- Density of states (DOS)
- Electron densities
- Electrostatics
- Molecular orbitals
- Atomic populations
- Experimental Properties
- Chemical reactions
- Vibrations and vibration spectroscopy
- Optical excitations and optical spectroscopy
- Electron transport
Prerequisites
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