Materials, surfaces and chemistry¶
- Polymer Builder
- Green’s function surface calculations
- Polarization
- Vibrational modes and Vibration Visualizer
- Visualize the LUMO state of a water molecule
- How to calculate reaction barriers using the Nudged Elastic Band (NEB) method
- Ammonia inversion reaction barrier using DFTB and NEB
- Reconstruction of the Si (100) surface - a geometry optimization study with QuantumATK
- Computing the work function of a metal surface using ghost atoms
- Tuning the work function of silver by deposition of ultrathin oxide layers
- Calculating Reaction Rates using Harmonic Transition State Theory
- Simulating Si Deposition using Silane
- Calculation of Formation Energies
- Uniaxial and Biaxial Stress in Silicon
- Elastic constants
- Young’s modulus of a CNT with a defect
- Relativistic effects in bulk gold
- Geometry optimization: CO/Pd(100)
- Modeling Vacancy Diffusion in Si0.5 Ge0.5 with AKMC
- Computing the piezoelectric tensor for AlN
- Formation energies of charged defects - manual workflow
- Boron diffusion in bulk silicon
- Adaptive Kinetic Monte Carlo Simulation of Pt Island Ripening
- Adaptive Kinetic Monte Carlo Simulation of Pt on Pt(100)
- Crystal Structure Prediction Scripter: Phases of TiO2
- Electronic structure of NiO with DFT+U
- DFT-D and basis-set superposition error
- Formation energies and transition levels of charged defects
- Using Thermochemistry Analyzer to Compare Chemical Reactions
- Electronic Properties of Phase Change Material Ge2Sb2Te5