AMS tutorials 2025.2

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All tutorials

• Getting Started with AMS
• Building Structures
• Structure and Reactivity
  • Transition state search and characterization of a Ziegler Natta Catalyst
  • Lattice Optimization and Phonons
  • Automated reaction pathway discovery for hydrohalogenation
  • Cluster Growth: Cobalt Clusters
  • PES Exploration: Water dissociation on an oxide surface
  • Adsorption Site Study on Pt(111)
  • Oxidation of water on a Pt(111) surface
  • Nudged Elastic Band (NEB)
  • Defect formation energy
  • Proton affinities with DFTB3
  • Accurate XC functionals
  • Basis set superposition error (BSSE)
  • Tips and Tricks for Transition State Searches for Click Reactions
  • Machine Learning Thermochemistry
  • M3GNet: Universal ML Potential
  • QM/MM: Inorganic linker in organic framework
  • Crystals and Surfaces
  • Solvation beyond continuum solvation models: 3D-RISM
  • Gibbs Free Energy in Heterogeneous Catalysis
• Molecular Dynamics and Monte Carlo
  • Combustion simulation (DFTB)
  • Combustion simulation (ReaxFF)
  • Surface deposition: Bouncing C₆₀
  • Chemical Vapor Deposition
  • Solid-liquid interface
  • ChemTraYzer2: Reactive MD Analysis
  • Diffusion coefficient
  • Ionic Conductivity
  • Viscosity: Green-Kubo relation
  • Thermal conductivity from NEMD
  • Stress-strain curve: Fracture point
  • Young’s modulus, yield point, Poisson’s ratio
  • Glass transition temperature
  • Thermal expansion coefficient
  • Bond boost: Cross-linked polymers
  • CVHD: Bias for Rare Events
  • Voltage profile from Grand-Canonical Monte Carlo
  • Adsorption isotherm from Grand-Canonical Monte Carlo
  • eReaxFF: Electron transfer in MD
  • Ionic liquid with APPLE&P
  • Reaction Boost (targeted MD): bond-making and breaking
  • Reaction Boost (targeted MD): RMSD
  • Molecular Dynamics with Python
• Vibrational Spectroscopy
  • Vibrational frequencies and IR spectrum of ethane
  • Vibrational circular dichroism (VCD)
  • 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
  • GW: Ionization Potential and Electron Affinity
  • Thermally Activated Delayed Fluorescence (TADF)
  • Vibrational progression of an OLED phosphorescent emitter
  • Plasmon Enhanced Two Photon Absorption
  • UV/Vis spectrum of Ir(ppy)3
  • GW-BSE: the singlet-triplet (S₀-T₁) gap of Benzene
  • CD and CPL for spin-forbidden electronic transitions
  • ROKS-TDA-SOC
  • PolTDDFT: damped complex polarizabilities Au₁₂
  • Eu3+ Luminescence properties with Ligand Field DFT
  • QM/FQ coupled to MD: UV/Vis absorption in aqueous solution
  • Modeling phosphorescent lifetimes of OLED emitters
  • TD-CDFT Response Properties For Crystals (OldResponse)
  • TD-CDFT Response properties for a 2D periodic system (NewResponse)
  • L-Edge X-Ray spectrum NEXAFS
  • Core Ionization Potentials (XPS) of thiophene
• 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
  • DFT + Hubbard U, PDOS
  • Closing the band gap of a 2D semiconductor with an electric field
  • Benzene molecule in a magnetic field
  • Work functions at interfaces
• Electronic Transport
  • Electronic transport in a carbon nanotube
  • Electronic transport in a 1D gold chain
  • Gate and Bias potentials
  • Spin transport in Chromium wire
  • NEGF: Create a Molecular Junction
  • Electron and hole mobilities in organic electronics: charge transfer integrals
  • Band Structure and Effective Mass Tensors of Phosphorene
• Analysis
  • Fragment Analysis in ADF
  • 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)
  • Fragment Orbitals in DFTB
  • Periodic Energy Decomposition Analysis - PEDA
  • PEDA-NOCV - decomposing the orbital relaxation term
  • PEDA-NOCV for Spin Unrestricted Calculations
  • Band Structure and COOP
  • Bands, DOS, and the Fermi surface
  • Restart the DOS or band structure with BAND
  • Periodic Energy Decomposition of the Tetrahydrofuran/Si(001) System
  • Charge Displacement
  • Relative energy gradient (REG) analysis along a PES Scan (1D)
• COSMO-RS: Fluid Thermodynamics
  • COSMO result files
  • Overview: parameters and analysis
  • Overview: properties
  • The COSMO-RS compound database
  • pKa values
  • Ionic Liquids
  • Polymers
  • Pitzer-Debye-Hückel electrostatic correction
  • COSMO-RS with multi-species components
  • Using the UNIFAC program
  • Python scripting with COSMO-RS using the PLAMS library
• Bumblebee: Device-level OLED Simulations
• ParAMS Parametrization
• Kinetics
  • Microkinetics: CO Oxidation
  • Kinetic Monte Carlo
  • pyZacros Python Library
• Workflows and Automation
  • Python Scripting With PLAMS
  • Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry
  • Conformers
  • Multiple molecules multiple methods
  • Multiscale modeling of OLED devices
  • ACE Reaction Network
  • Reactions Discovery
  • Simple (MD) Active Learning
• Optimizing Performance
  • Parallel scalability of Elastic Tensor calculations
• External Programs: QE and VASP
  • Quantum ESPRESSO (QE)
  • VASP