AMS tutorials 2024.1¶
- Index by engine
- Getting Started
- 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
- 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
- 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
- Viscosity of an ionic liquid with APPLE&P
- Reaction Boost (targeted MD): bond-making and breaking
- Reaction Boost (targeted MD): RMSD
- Molecular Dynamics with Python
- Vibrational Spectroscopy
- 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
- PolTDDFT: damped complex polarizabilities Au12
- Eu3+ Luminescence properties with Ligand Field DFT
- QM/FQ coupled to MD sampling
- 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
- 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
- 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
- A 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
- ParAMS Parametrization
- Kinetics
- Workflows and Automation
- Optimizing Performance
- External Programs: QE and VASP