GUI tutorials 2019

• Introduction
  • Starting the GUI: start ADFjobs
  • GUI modules
  • Keyboard shortcuts
• GUI overview tutorials
  • Getting started: Geometry optimization of ethanol
  • Building Molecules
  • Building Crystals and Slabs
  • Building Frameworks and Reticular Compounds
  • Building Polymers
• ADF-GUI tutorials
  • Spectroscopy
  • Analysis
  • Relativistic Effects
  • Multiple Jobs, Multi-Level, Multiple Compounds
  • Structure and Reactivity
• AMS-GUI tutorials
  • Diamond Lattice Optimization and Phonons
  • PES scan, transition state search and IRC
  • Molecular dynamics: The Bouncing Buckeyball
  • Molecular dynamics: Burning Isooctane
  • Battery discharge voltage profiles using Grand Canonical Monte Carlo
  • Mode Refinement
  • Mode Tracking
• BAND-GUI tutorials
  • Getting started with BAND
  • Bonding Analysis
  • TD-CDFT and Linear Response Properties
  • Model Hamiltonians
  • Electronic Transport with NEGF
• DFTB-GUI tutorials
  • DFTB charges, frequencies and dynamics (MD)
  • Proton affinities with DFTB3
  • UV/Vis spectrum of Ir(ppy)3
  • Electronic transport with DFTB-NEGF
• MOPAC-GUI tutorial
  • Toluene charges, movies, frequencies and normal modes
• Quantum ESPRESSO GUI tutorials
  • Geometry and Lattice Optimization
  • Magnetism, Band Structure and pDOS
• ReaxFF-GUI tutorials
  • Burning methane
  • Water on an aluminum surface
  • The Molecule Gun
• COSMO-RS GUI Tutorials
  • COSMO result files
  • Overview: parameters and analysis
  • Overview: properties
  • The COSMO-RS compound database
  • pKa values
  • Ionic Liquids
  • Polymers
  • Using the UNIFAC program
• Scripting tutorials
  • PLAMS
• Advanced tutorials
  • AMS advanced tutorials
  • ReaxFF advanced tutorials
  • ADF advanced tutorials
  • BAND advanced tutorials
• Theory Overview
  • Density Functional Theory