AMS tutorials 2020¶
- Index by engine
- Getting Started
- Building structures
- Structure and Reactivity
- Transition state search and characterization of a Ziegler Natta Catalyst
- Diamond Lattice Optimization and Phonons
- PES scan, transition state search and Intrinsic Reaction Coordinate
- Reaction path and TS search using NEB
- Proton affinities with DFTB3
- Basis set superposition error (BSSE)
- Tips and Tricks for Transition State Searches for Click Reactions
- ANI-1ccx Thermochemistry
- Calculating CO Oxidation
- Inorganic linker in organic framework
- Molecular Dynamics and Monte Carlo
- Burning Isooctane
- The Bouncing Buckyball
- Water on an aluminum surface
- Burning methane
- Snapping Polyacetylene Chain
- Battery discharge voltage profiles using Grand Canonical Monte Carlo
- Realistic-temperature fuel pyrolysis with collective variable-driven hyperdynamics (CVHD)
- Polymer structures with the bond boost acceleration method
- Mechanical properties of epoxy polymers
- Li-Ion Diffusion Coefficients in cathode materials
- Vibrational Spectroscopy
- Optical Properties, Electronic Excitations
- TDDFT Study of 3 different Dihydroxyanthraquinones
- Accurate Ionization Potential and Electron Affinity with G0W0
- Thermally Activated Delayed Fluorescence (TADF)
- Plasmon Enhanced Two Photon Absorption
- UV/Vis spectrum of Ir(ppy)3
- TD-CDFT Response Properties For Crystals (OldResponse)
- TD-CDFT Response properties for a 2D periodic system (NewResponse)
- NMR
- Electronic Structure, Model Hamiltonians
- Electronic Transport
- Electronic transport in a carbon nanotube
- Electronic transport in a 1D gold chain
- Gate and Bias potentials
- Spin transport in Chromium wire
- Au-(4,4’-bipyridine)-Au molecular junction
- Electron and hole mobilities in organic electronics: charge transfer integrals
- Band Structure and Effective Mass Tensors of Phosphorene
- Analysis
- Fragment Analysis
- Energy Decomposition Analysis (EDA)
- QTAIM (Bader), localized orbitals and conceptual DFT
- Visualization of densities, orbitals potentials, …
- Fukui Functions and the Dual Descriptor
- Interacting Quantum Atoms (IQA)
- Periodic Energy Decomposition Analysis - PEDA
- PEDA-NOCV - decomposing the orbital relaxation term
- PEDA-NOCV for Spin Unrestricted Calculations
- Calculation of Band Structure and COOP of CsPbBr3 with BAND
- Periodic Energy Decomposition of the Tetrahydrofuran/Si(001) System
- COSMO-RS: Fluid Thermodynamics
- Workflows and Automation
- Optimizing Performance
- Parametrization
- External Programs: QE and VASP