AMS tutorials 2021.1

• Index by engine
  • ADF
  • BAND
  • DFTB
  • ReaxFF
  • MLPotential
  • Hybrid
  • MKMCXX
  • Quantum ESPRESSO
  • VASP
  • COSMO-RS
• Getting Started
  • Keyboard shortcuts
  • GUI modules
  • Getting started: Geometry optimization of ethanol
  • GUI tour: UV/Vis spectrum of ethene
• Building structures
  • Building Molecules
  • Building Crystals and Slabs
  • Building Polymers
  • Building Frameworks and Reticular Compounds
• Structure and Reactivity
  • Transition state search and characterization of a Ziegler Natta Catalyst
  • Diamond Lattice Optimization and Phonons
  • Automated reaction pathway discovery for hydrohalogenation
  • Cluster Growth: Cobalt Clusters
  • PES Exploration: Water dissociation on an oxide surface
  • 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
  • Microkinetics: Calculating CO Oxidation
  • QM/MM: Inorganic linker in organic framework
  • Crystals and Surfaces
• 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
  • Glass transition temperatures of thermoset polymers
  • Thermal expansion coefficients of thermoset polymers
  • Li-Ion Diffusion Coefficients in cathode materials
  • eReaxFF: Electron transfer through a hydrocarbon radical
• Vibrational Spectroscopy
  • Vibrational frequencies and IR spectrum of ethane
  • Analysis of the VCD spectrum of Oxirane with VCDtools
  • Resonance Raman
  • Mode Refinement
  • Mode Tracking
  • Vibrationally resolved electronic spectra with ADF
  • Vibrationally resolved electronic spectra with DFTB
• Optical Properties, Electronic Excitations
  • TDDFT Study of 3 different Dihydroxyanthraquinones
  • Accurate Ionization Potential and Electron Affinity with G₀W₀
  • Thermally Activated Delayed Fluorescence (TADF)
  • Vibrational progression of an OLED phosphorescent emitter
  • 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
  • H-NMR spectrum with spin-spin coupling
  • NMR shifts with relativistic DFT
  • Analysis of NMR parameters with Localized Molecular Orbitals
• Electronic Structure, Model Hamiltonians
  • TlH (thallium hydride) Spin-Orbit Coupling
  • Spin Coupling in Fe4S4 Cluster
  • QM/MM with polarizable force fields
  • NiO and DFT+U
  • Closing the band gap of a 2D semiconductor with an electric field
  • Benzene molecule in a magnetic field
• 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
  • Charge Displacement
• COSMO-RS: Fluid Thermodynamics
  • COSMO result files
  • Overview: parameters and analysis
  • Overview: properties
  • The COSMO-RS compound database
  • pKa values
  • Ionic Liquids
  • Polymers
  • COSMO-RS with multi-species components
  • Using the UNIFAC program
  • Python scripting with COSMO-RS using the PLAMS library
• Workflows and Automation
  • Python Scripting With PLAMS
  • Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry
  • Multiple molecules, conformers, multiple methods
• Optimizing Performance
  • Parallel scalability of Elastic Tensor calculations
• Parametrization
  • Force Field editing with AMStrain
  • Training sets for ReaxFF Reparametrization
  • Reparametrizing ReaxFF with the CMA-ES optimizer
• External Programs: QE and VASP
  • Geometry and Lattice Optimization
  • Magnetism, Band Structure and pDOS
  • TiO₂ surface relaxation