Index by engine¶
ADF¶
- Structure and reactivity
- Vibrational Spectroscopy
- Optical Properties, Electronic Excitations
- NMR
- Electronic Structure, Model Hamiltonians
- Electronic Transport
- Analysis
BAND¶
- Structure and Reactivity
- Optical Properties, Electronic Excitations
- Electronic Structure, Model Hamiltonians
- Electronic Transport
- Analysis
DFTB¶
- Structure and Reactivity
- Molecular Dynamics and Monte Carlo
- Vibrational Spectroscopy
- Optical Properties, Electronic Excitations
- Electronic Transport
ReaxFF¶
- Structure and Reactivity
- Molecular Dynamics and Monte Carlo
- Snapping Polyacetylene Chain
- Mechanical properties of epoxy polymers
- Polymer structures with the bond boost acceleration method
- Glass transition temperatures of thermoset polymers
- Thermal expansion coefficients of thermoset polymers
- The Bouncing Buckyball
- Battery discharge voltage profiles using Grand Canonical Monte Carlo
- Realistic-temperature fuel pyrolysis with collective variable-driven hyperdynamics (CVHD)
- Burning methane
- Water on an aluminum surface
- Li-Ion Diffusion Coefficients in cathode materials
- eReaxFF: Electron transfer through a hydrocarbon radical
- Parametrization
MLPotential¶
- Structure and Reactivity
Hybrid¶
- Structure and Reactivity
MKMCXX¶
- Structure and Reactivity