AMS tutorials 2026.1
********************

New to AMS? See Getting Started with AMS.

Use the menu on the left or the filters below to find the right
tutorial.

+-------------------------------------------------------------------+-------------------------------------+
| Title                                                             | Tags                                |
|===================================================================|=====================================|
| 10 Ways to Get the Energy and Other Properties                    | AMSjobs AMSlogfile AMSoutput        |
|                                                                   | KFbrowser PLAMS Scripting           |
|                                                                   | Spreadsheet                         |
+-------------------------------------------------------------------+-------------------------------------+
| Accurate XC functionals                                           | ADF Fragments                       |
+-------------------------------------------------------------------+-------------------------------------+
| ACE Reaction Network                                              | Reaction network generation ACE     |
|                                                                   | reaction Reaction discovery         |
+-------------------------------------------------------------------+-------------------------------------+
| Adsorption isotherm from Grand-Canonical Monte Carlo              | ReaxFF Catalysis MOF Chemical       |
|                                                                   | potential GCMC                      |
+-------------------------------------------------------------------+-------------------------------------+
| Adsorption Site Study on Pt(111)                                  | ReaxFF Catalysis AMS Driver         |
|                                                                   | Adsorption Binding sites PES        |
|                                                                   | Exploration Surface                 |
+-------------------------------------------------------------------+-------------------------------------+
| Analysis of NMR parameters with Localized Molecular Orbitals      | ADF Spectroscopy Natural Bonding    |
|                                                                   | Orbitals (NBO) Natural Localized    |
|                                                                   | Molecular Orbitals (NLMO) Nuclear   |
|                                                                   | magnetic resonance (NMR)            |
+-------------------------------------------------------------------+-------------------------------------+
| Automated reaction pathway discovery for hydrohalogenation        | DFTB Reaction discovery Transition  |
|                                                                   | state Potential Energy Surface      |
|                                                                   | (PES) PES Exploration AMS Driver    |
+-------------------------------------------------------------------+-------------------------------------+
| Band Structure and COOP                                           | BAND COOP Crystal Perovskite        |
+-------------------------------------------------------------------+-------------------------------------+
| Band Structure and Effective Mass Tensors of Phosphorene          | BAND Nanoscience Electronic band    |
|                                                                   | structure Band gap Effective mass   |
+-------------------------------------------------------------------+-------------------------------------+
| Bands, DOS, and the Fermi surface                                 | BAND DOS Fermi surface Spin-orbit   |
|                                                                   | coupling                            |
+-------------------------------------------------------------------+-------------------------------------+
| Basis set superposition error (BSSE)                              | ADF Basis set Ghost atoms Fragments |
|                                                                   | Double hybrids Regions Counterpoise |
|                                                                   | correction BSSE                     |
+-------------------------------------------------------------------+-------------------------------------+
| Benzene molecule in a magnetic field                              | BAND Magnetic field Vector field    |
|                                                                   | Magnetic current Streamlines        |
+-------------------------------------------------------------------+-------------------------------------+
| Bond boost: Cross-linked polymers                                 | ReaxFF Polymers Crosslinking Bond   |
|                                                                   | boost Accelerated MD                |
+-------------------------------------------------------------------+-------------------------------------+
| Building Crystals and Slabs                                       | AMSinput Crystal Surface Building   |
|                                                                   | structures Space group Supercell    |
|                                                                   | Miller indices                      |
+-------------------------------------------------------------------+-------------------------------------+
| Building Frameworks and Reticular Compounds                       | ForceField AMSinput Building        |
|                                                                   | structures MOF COF Zeolite          |
|                                                                   | Autografs UFF                       |
+-------------------------------------------------------------------+-------------------------------------+
| Building Liquids and Gases                                        | AMSinput Builder PackMol Liquid Gas |
|                                                                   | Mixture Solid-liquid interface      |
+-------------------------------------------------------------------+-------------------------------------+
| Building Molecules                                                | AMSinput Building structures SMILES |
|                                                                   | Ligands Metal complexes Cluster     |
|                                                                   | Nanotubes                           |
+-------------------------------------------------------------------+-------------------------------------+
| Building Polymers                                                 | AMSinput Building structures        |
|                                                                   | Polymers Monomers                   |
+-------------------------------------------------------------------+-------------------------------------+
| Bumblebee: Device-level OLED Simulations                          | Bumblebee OLEDs                     |
+-------------------------------------------------------------------+-------------------------------------+
| CD and CPL for spin-forbidden electronic transitions              | ADF Spectroscopy Circularly         |
|                                                                   | polarized luminescence Spin-orbit   |
|                                                                   | coupling                            |
+-------------------------------------------------------------------+-------------------------------------+
| Charge Displacement                                               | ADF Bonding Analysis Charge         |
|                                                                   | Displacement                        |
+-------------------------------------------------------------------+-------------------------------------+
| Chemical Vapor Deposition                                         | ReaxFF Semiconductors Materials     |
|                                                                   | Science Chemical vapor deposition   |
|                                                                   | (CVD) Molecule gun                  |
+-------------------------------------------------------------------+-------------------------------------+
| ChemTraYzer2: Reactive MD Analysis                                | ReaxFF Oil & Gas Molecular Dynamics |
|                                                                   | Combustion Reaction detection       |
|                                                                   | Reaction rate ChemTraYzer2          |
+-------------------------------------------------------------------+-------------------------------------+
| Closing the band gap of a 2D semiconductor with an electric field | BAND Electric field Vector field    |
|                                                                   | Band gap Semiconductor              |
+-------------------------------------------------------------------+-------------------------------------+
| Cluster Growth: Cobalt Clusters                                   | ReaxFF Nanoscience Cluster growth   |
|                                                                   | Binding sites                       |
+-------------------------------------------------------------------+-------------------------------------+
| Combustion simulation (DFTB)                                      | DFTB Oil & Gas Combustion Molecular |
|                                                                   | Dynamics PackMol NHC Thermostat     |
|                                                                   | Molecule detection AMSmovie         |
+-------------------------------------------------------------------+-------------------------------------+
| Combustion simulation (ReaxFF)                                    | ReaxFF Oil & Gas PackMol Combustion |
|                                                                   | Reaction network ChemTraYzer2       |
|                                                                   | AMSmovie                            |
+-------------------------------------------------------------------+-------------------------------------+
| Conformers                                                        | ADF DFTB ForceField UFF             |
|                                                                   | Spectroscopy Conformer generation   |
|                                                                   | Boltzmann weighted spectra          |
+-------------------------------------------------------------------+-------------------------------------+
| Core Ionization Potentials (XPS) of thiophene                     | ADF Spectroscopy XPS Excitations    |
+-------------------------------------------------------------------+-------------------------------------+
| COSMO result files                                                | COSMO-RS ADF FastSigma              |
+-------------------------------------------------------------------+-------------------------------------+
| COSMO-RS with multi-species components                            | COSMO-RS Conformer Association      |
+-------------------------------------------------------------------+-------------------------------------+
| COSMO-RS: Fluid Thermodynamics                                    | COSMO-RS                            |
+-------------------------------------------------------------------+-------------------------------------+
| Crystals and Surfaces                                             | BAND Quantum ESPRESSO DFTB          |
|                                                                   | Materials Science Crystal Surface   |
|                                                                   | Supercell AMSinput                  |
+-------------------------------------------------------------------+-------------------------------------+
| CVHD: Bias for Rare Events                                        | ReaxFF Oil & Gas Metadynamics       |
|                                                                   | Accelerated MD Biased MD Rare       |
|                                                                   | events PackMol Bias deposition      |
+-------------------------------------------------------------------+-------------------------------------+
| Defect formation energy                                           | BAND Quantum ESPRESSO               |
|                                                                   | Semiconductors Materials Science    |
|                                                                   | Defect formation energy Charged     |
|                                                                   | defects                             |
+-------------------------------------------------------------------+-------------------------------------+
| DFT + Hubbard U, PDOS                                             | BAND DFT+U Hubbard-U Band gap pDOS  |
+-------------------------------------------------------------------+-------------------------------------+
| Diffusion coefficient                                             | ReaxFF Batteries Diffusion          |
|                                                                   | coefficient Molecular Dynamics      |
|                                                                   | Simulated annealing                 |
+-------------------------------------------------------------------+-------------------------------------+
| Electron and hole mobilities in organic electronics: charge       | ADF OLEDs Photovoltaics OFETs       |
| transfer integrals                                                | Charge transfer integrals           |
|                                                                   | Electronic coupling Marcus theory   |
|                                                                   | Reorganization energy Hopping rate  |
|                                                                   | Effective mass tensor               |
+-------------------------------------------------------------------+-------------------------------------+
| Electronic transport in a 1D gold chain                           | BAND DFTB NEGF (Non-Equilibrium     |
|                                                                   | Green's Function) Metal wire Lead   |
|                                                                   | Transmission function Current       |
+-------------------------------------------------------------------+-------------------------------------+
| Electronic transport in a carbon nanotube                         | BAND DFTB Organic electronics NEGF  |
|                                                                   | (Non-Equilibrium Green's Function)  |
|                                                                   | Lead Transmission function Current  |
+-------------------------------------------------------------------+-------------------------------------+
| Energy Decomposition Analysis (EDA)                               | ADF Bonding Analysis Energy         |
|                                                                   | Decomposition Analysis              |
+-------------------------------------------------------------------+-------------------------------------+
| eReaxFF: Electron transfer in MD                                  | ReaxFF Batteries Charge transfer    |
|                                                                   | eReaxFF ACKS2 Molecular Dynamics    |
+-------------------------------------------------------------------+-------------------------------------+
| Eu3+ Luminescence properties with Ligand Field DFT                | ADF Spectroscopy Excitations        |
|                                                                   | Lanthanides XANES Luminescence      |
|                                                                   | Inorganic LEDs                      |
+-------------------------------------------------------------------+-------------------------------------+
| Fragment Analysis in ADF                                          | ADF Inorganic Chemistry Bonding     |
|                                                                   | Analysis Fragments AMSlevels        |
+-------------------------------------------------------------------+-------------------------------------+
| Fragment Orbitals in DFTB                                         | DFTB Bonding Analysis Fragments     |
|                                                                   | AMSlevels                           |
+-------------------------------------------------------------------+-------------------------------------+
| Fukui Functions and the Dual Descriptor                           | ADF Catalysis Fukui function Dual   |
|                                                                   | descriptor                          |
+-------------------------------------------------------------------+-------------------------------------+
| Gate and Bias potentials                                          | BAND NEGF (Non-Equilibrium Green's  |
|                                                                   | Function) Metal wire Gate potential |
|                                                                   | Bias potential Transmission         |
|                                                                   | function Current                    |
+-------------------------------------------------------------------+-------------------------------------+
| Generating a batch of jobs and collecting results: Basis Set      | ADF MOPAC Multiple jobs AMSjobs     |
| Effects for NH3 Geometry                                          | AMSprep AMSreport Basis set         |
+-------------------------------------------------------------------+-------------------------------------+
| Getting started: Geometry optimization of ethanol                 | ADF DFT Building structures         |
|                                                                   | Geometry optimization Orbital       |
|                                                                   | Energy levels Electron density      |
+-------------------------------------------------------------------+-------------------------------------+
| Gibbs Free Energy in Heterogeneous Catalysis                      | ReaxFF Adsorbates Surface Science   |
|                                                                   | Phonons Thermodynamics              |
+-------------------------------------------------------------------+-------------------------------------+
| Glass transition temperature                                      | ReaxFF Polymers Materials Science   |
|                                                                   | Simulated annealing Density Glass   |
|                                                                   | transition temperature              |
+-------------------------------------------------------------------+-------------------------------------+
| GUI modules                                                       | AMSinput AMSoutput AMSview AMSmovie |
|                                                                   | AMSlevels AMSlogfile AMSspectra     |
|                                                                   | AMSdos KFbrowser AMSjobs            |
+-------------------------------------------------------------------+-------------------------------------+
| GUI tour: UV/Vis spectrum of ethene                               | ADF Spectroscopy AMSdos AMSinput    |
|                                                                   | AMSoutput AMSlevels AMSspectra      |
|                                                                   | AMSview Excitations                 |
+-------------------------------------------------------------------+-------------------------------------+
| GW-BSE: the singlet-triplet (S\ :sub:`0`-T\ :sub:`1`) gap of      | ADF Spectroscopy UV/Vis Excitations |
| Benzene                                                           | GW-BSE Quasi-particles              |
+-------------------------------------------------------------------+-------------------------------------+
| GW: Ionization Potential and Electron Affinity                    | ADF Spectroscopy GW Quasi-particles |
|                                                                   | Ionization potential Electron       |
|                                                                   | affinity                            |
+-------------------------------------------------------------------+-------------------------------------+
| H-NMR spectrum with spin-spin coupling                            | ADF Spectroscopy Nuclear magnetic   |
|                                                                   | resonance (NMR) nuclear spin-spin   |
|                                                                   | coupling constants (NSSCCs)         |
|                                                                   | Chemical shift SimIR                |
+-------------------------------------------------------------------+-------------------------------------+
| Interacting Quantum Atoms (IQA)                                   | ADF Bonding Analysis Interacting    |
|                                                                   | Quantum Atoms                       |
+-------------------------------------------------------------------+-------------------------------------+
| Ionic Conductivity                                                | ForceField Batteries Amber95 Ionic  |
|                                                                   | conductivity Molecular Dynamics     |
|                                                                   | Aqueous solution                    |
+-------------------------------------------------------------------+-------------------------------------+
| Ionic liquid with APPLE&P                                         | ForceField APPLE&P Batteries        |
|                                                                   | Molecular Dynamics Density PackMol  |
|                                                                   | Liquid NPT Viscosity                |
+-------------------------------------------------------------------+-------------------------------------+
| Ionic Liquids                                                     | COSMO-RS Ionic Liquids Activity     |
|                                                                   | coefficient Henry's law constant    |
|                                                                   | Gas solubility VLE                  |
+-------------------------------------------------------------------+-------------------------------------+
| Kinetic Monte Carlo                                               | AMSkinetics Zacros Kinetic Monte    |
|                                                                   | Carlo Zacros-post                   |
+-------------------------------------------------------------------+-------------------------------------+
| L-Edge X-Ray spectrum NEXAFS                                      | ADF Spectroscopy Excitations        |
+-------------------------------------------------------------------+-------------------------------------+
| Lattice Optimization and Phonons                                  | DFTB Materials Science Lattice      |
|                                                                   | optimization Electronic band        |
|                                                                   | structure Phonons Phonon band       |
|                                                                   | structure Thermodynamics Crystal    |
+-------------------------------------------------------------------+-------------------------------------+
| M3GNet: Universal ML Potential                                    | MLPotential M3GNet Cohesive energy  |
|                                                                   | D3 dispersion engine addon          |
+-------------------------------------------------------------------+-------------------------------------+
| Machine Learning Thermochemistry                                  | MLPotential Thermochemistry         |
+-------------------------------------------------------------------+-------------------------------------+
| Microkinetics: CO Oxidation                                       | AMSkinetics Microkinetics MKMCXX    |
|                                                                   | Reaction rate Selectivity Reaction  |
|                                                                   | order Apparent activation energy    |
|                                                                   | Rate control Temperature programmed |
|                                                                   | desorption (TPD) Isotopic switches  |
+-------------------------------------------------------------------+-------------------------------------+
| Mode Refinement                                                   | DFTB UFF Spectroscopy Mode          |
|                                                                   | Refinement IR spectrum Normal modes |
|                                                                   | AMS Driver                          |
+-------------------------------------------------------------------+-------------------------------------+
| Mode Tracking                                                     | DFTB Spectroscopy Mode Tracking IR  |
|                                                                   | spectrum Normal modes AMS Driver    |
+-------------------------------------------------------------------+-------------------------------------+
| Modeling phosphorescent lifetimes of OLED emitters                | ADF OLEDs phosphorescence           |
+-------------------------------------------------------------------+-------------------------------------+
| Multiple molecules multiple methods                               | Multiple jobs Multiple molecules    |
+-------------------------------------------------------------------+-------------------------------------+
| Multiscale modeling of OLED devices                               | ADF DFTB Organic electronics OLEDs  |
|                                                                   | Physical vapor deposition Thin-film |
|                                                                   | morphologies Ionization potential   |
|                                                                   | Electron affinity                   |
+-------------------------------------------------------------------+-------------------------------------+
| NEGF: Create a Molecular Junction                                 | DFTB Organic electronics NEGF (Non- |
|                                                                   | Equilibrium Green's Function) Metal |
|                                                                   | wire Gate potential Transmission    |
|                                                                   | function Current                    |
+-------------------------------------------------------------------+-------------------------------------+
| NMR shifts with relativistic DFT                                  | ADF Spectroscopy Nuclear magnetic   |
|                                                                   | resonance (NMR) Relativistic DFT    |
|                                                                   | Spin-orbit coupling ZORA            |
+-------------------------------------------------------------------+-------------------------------------+
| Nudged Elastic Band (NEB)                                         | DFTB Catalysis AMS Driver Nudged    |
|                                                                   | Elastic Band (NEB) Transition state |
|                                                                   | Reaction barrier PLAMS              |
+-------------------------------------------------------------------+-------------------------------------+
| Overview: parameters and analysis                                 | COSMO-RS AMSview Sigma profile      |
|                                                                   | COSMO-SAC COSMO surface             |
+-------------------------------------------------------------------+-------------------------------------+
| Overview: properties                                              | COSMO-RS Activity coefficient       |
|                                                                   | Henry's law constant VLE LLE Phase  |
|                                                                   | stability Vapor pressure Boiling    |
|                                                                   | point Flash point Solubility log P  |
|                                                                   | Solvent optimization Pure compound  |
|                                                                   | properties                          |
+-------------------------------------------------------------------+-------------------------------------+
| Oxidation of water on a Pt(111) surface                           | BAND ADF Catalysis Batteries        |
|                                                                   | Oxidation potential                 |
+-------------------------------------------------------------------+-------------------------------------+
| Parallel scalability of Elastic Tensor calculations               | DFTB Materials Science AMS Driver   |
|                                                                   | Performance Driver level            |
|                                                                   | parallelism Double parallelism Load |
|                                                                   | balancing Remote queues Elastic     |
|                                                                   | tensor                              |
+-------------------------------------------------------------------+-------------------------------------+
| ParAMS Parametrization                                            | ParAMS MLPotential DFTB ReaxFF      |
+-------------------------------------------------------------------+-------------------------------------+
| PEDA-NOCV - decomposing the orbital relaxation term               | BAND Bonding Analysis Energy        |
|                                                                   | Decomposition Analysis              |
+-------------------------------------------------------------------+-------------------------------------+
| PEDA-NOCV for Spin Unrestricted Calculations                      | BAND Bonding Analysis Energy        |
|                                                                   | Decomposition Analysis Unrestricted |
+-------------------------------------------------------------------+-------------------------------------+
| Periodic Energy Decomposition Analysis - PEDA                     | BAND Bonding Analysis Energy        |
|                                                                   | Decomposition Analysis              |
+-------------------------------------------------------------------+-------------------------------------+
| Periodic Energy Decomposition of the Tetrahydrofuran/Si(001)      | BAND Energy Decomposition Analysis  |
| System                                                            | PEDA Molecule on surface            |
+-------------------------------------------------------------------+-------------------------------------+
| PES Exploration: Water dissociation on an oxide surface           | ReaxFF Catalysis Basin hopping      |
|                                                                   | Process search Transition state     |
|                                                                   | Adsorption AMS Driver PES           |
|                                                                   | Exploration                         |
+-------------------------------------------------------------------+-------------------------------------+
| Pitzer-Debye-Hückel electrostatic correction                      | COSMO-RS Batteries PDH correction   |
+-------------------------------------------------------------------+-------------------------------------+
| pKa values                                                        | COSMO-RS pKa                        |
+-------------------------------------------------------------------+-------------------------------------+
| Plasmon Enhanced Two Photon Absorption                            | ADF Spectroscopy DIM/QM PIM PLAMS   |
+-------------------------------------------------------------------+-------------------------------------+
| PolTDDFT: damped complex polarizabilities Au\ :sub:`12`           | ADF Spectroscopy UV/Vis Excitations |
|                                                                   | Absorption POLTDDFT                 |
+-------------------------------------------------------------------+-------------------------------------+
| Polymers                                                          | COSMO-RS Polymers Activity          |
|                                                                   | coefficient Vapor pressure log P    |
|                                                                   | Gas solubility Flory-Huggins χ      |
+-------------------------------------------------------------------+-------------------------------------+
| Proton affinities with DFTB3                                      | DFTB Proton affinity Acid-base      |
|                                                                   | chemistry                           |
+-------------------------------------------------------------------+-------------------------------------+
| Python scripting with COSMO-RS using the PLAMS library            | COSMO-RS PLAMS pyCRS                |
+-------------------------------------------------------------------+-------------------------------------+
| pyZacros Python Library                                           | AMSkinetics Zacros Kinetic Monte    |
|                                                                   | Carlo PLAMS pyZacros                |
+-------------------------------------------------------------------+-------------------------------------+
| QM/FQ coupled to MD: UV/Vis absorption in aqueous solution        | ADF Spectroscopy UV/Vis Excitations |
|                                                                   | Molecular Dynamics QM/MM            |
+-------------------------------------------------------------------+-------------------------------------+
| QM/MM with polarizable force fields                               | ADF DFT QM/MM DRF QM/FQ UV/Vis      |
|                                                                   | Excitations                         |
+-------------------------------------------------------------------+-------------------------------------+
| QM/MM: Inorganic linker in organic framework                      | BAND DFTB Hybrid QM/MM QM/QM'       |
|                                                                   | Covalent organic framework          |
+-------------------------------------------------------------------+-------------------------------------+
| QTAIM (Bader), localized orbitals and conceptual DFT              | ADF Bonding Analysis Catalysis      |
|                                                                   | Bader analysis QTAIM Fukui function |
|                                                                   | Dual descriptor                     |
+-------------------------------------------------------------------+-------------------------------------+
| Quantum ESPRESSO: Calculating IR and Raman Spectra                | Quantum ESPRESSO Spectroscopy       |
|                                                                   | Crystal IR PLAMS Raman              |
+-------------------------------------------------------------------+-------------------------------------+
| Quantum ESPRESSO: Geometry and Lattice Optimization               | Quantum ESPRESSO Crystal            |
+-------------------------------------------------------------------+-------------------------------------+
| Quantum ESPRESSO: Magnetic Anisotropy Energy                      | Quantum ESPRESSO Crystal Spin       |
|                                                                   | Orientation Force Theorem           |
+-------------------------------------------------------------------+-------------------------------------+
| Quantum ESPRESSO: Magnetism, Band Structure and pDOS              | Quantum ESPRESSO Materials Science  |
|                                                                   | Crystal Magnetism Electronic band   |
|                                                                   | structure Ferromagnetic pDOS Spin   |
|                                                                   | polarization                        |
+-------------------------------------------------------------------+-------------------------------------+
| Quantum ESPRESSO: Phonon Band Structure, DOS, and Thermodynamics  | Quantum ESPRESSO Materials Science  |
|                                                                   | Crystal Phonons DOS Thermodynamics  |
+-------------------------------------------------------------------+-------------------------------------+
| Reaction Boost (targeted MD): bond-making and breaking            | MLPotential ReaxFF Accelerated MD   |
|                                                                   | Reaction boost                      |
+-------------------------------------------------------------------+-------------------------------------+
| Reaction Boost (targeted MD): RMSD                                | MLPotential ForceField ParAMS       |
|                                                                   | Accelerated MD                      |
+-------------------------------------------------------------------+-------------------------------------+
| Reactions Discovery                                               | ReaxFF Reaction discovery           |
+-------------------------------------------------------------------+-------------------------------------+
| Relative energy gradient (REG) analysis along a PES Scan (1D)     | ADF Bonding Analysis QTAIM          |
|                                                                   | Interacting Quantum Atoms Relative  |
|                                                                   | Energy Gradient                     |
+-------------------------------------------------------------------+-------------------------------------+
| Resonance Raman                                                   | ADF Spectroscopy Franck-Condon (VG- |
|                                                                   | FC) resonance Raman Excited states  |
+-------------------------------------------------------------------+-------------------------------------+
| Restart the DOS or band structure with BAND                       | BAND DOS Electronic band structure  |
+-------------------------------------------------------------------+-------------------------------------+
| ROKS-TDA-SOC                                                      | ADF Spectroscopy UV/Vis Excitations |
|                                                                   | ROKS-TDA-SOC Spin-orbit coupling    |
|                                                                   | Unrestricted                        |
+-------------------------------------------------------------------+-------------------------------------+
| Run Jobs from the Command Line                                    | Command-line Terminal Shell script  |
|                                                                   | Run script Run file                 |
+-------------------------------------------------------------------+-------------------------------------+
| Run Jobs with Python Scripts                                      | PLAMS Python Multiple jobs Multiple |
|                                                                   | molecules                           |
+-------------------------------------------------------------------+-------------------------------------+
| Simple (MD) Active Learning                                       | MLPotential ParAMS M3GNet Active    |
|                                                                   | learning Molecular Dynamics         |
+-------------------------------------------------------------------+-------------------------------------+
| Solid-liquid interface                                            | ReaxFF Materials Science Inorganic  |
|                                                                   | Chemistry Batteries Surface         |
|                                                                   | Adsorption Solid-liquid interface   |
|                                                                   | Region-dependent thermostats        |
+-------------------------------------------------------------------+-------------------------------------+
| Solvation beyond continuum solvation models: 3D-RISM              | ADF Solvation RISM                  |
+-------------------------------------------------------------------+-------------------------------------+
| Spin Coupling in Fe4S4 Cluster                                    | ADF DFT Unrestricted High-spin      |
|                                                                   | states Spin-flip Broken symmetry    |
|                                                                   | Spin density                        |
+-------------------------------------------------------------------+-------------------------------------+
| Spin transport in Chromium wire                                   | BAND NEGF (Non-Equilibrium Green's  |
|                                                                   | Function) Metal wire Spin transport |
|                                                                   | Transmission function Current       |
+-------------------------------------------------------------------+-------------------------------------+
| Stress-strain curve: Fracture point                               | ReaxFF Polymers Materials Science   |
|                                                                   | Mechanical properties Stress/strain |
+-------------------------------------------------------------------+-------------------------------------+
| Surface deposition: Bouncing C₆₀                                  | ReaxFF Graphene Surface Molecular   |
|                                                                   | Dynamics Molecule gun               |
+-------------------------------------------------------------------+-------------------------------------+
| TD-CDFT Response properties for a 2D periodic system              | BAND Spectroscopy Dielectric        |
| (NewResponse)                                                     | function Susceptibility             |
|                                                                   | Polarizability Refractive index TD- |
|                                                                   | CDFT                                |
+-------------------------------------------------------------------+-------------------------------------+
| TD-CDFT Response Properties For Crystals (OldResponse)            | BAND Dielectric function            |
|                                                                   | Susceptibility Polarizability       |
|                                                                   | Refractive index TD-CDFT            |
+-------------------------------------------------------------------+-------------------------------------+
| TDDFT Study of 3 different Dihydroxyanthraquinones                | ADF Spectroscopy UV/Vis TDDFT       |
|                                                                   | sTDDFT Canonical Molecular Orbitals |
|                                                                   | (CMO) Natural Transition Orbitals   |
|                                                                   | (NTOs) NBO Solvation                |
+-------------------------------------------------------------------+-------------------------------------+
| The COSMO-RS compound database                                    | COSMO-RS Compound database AMSview  |
|                                                                   | log P Henry's law constant Activity |
|                                                                   | coefficient Solubility LLE          |
|                                                                   | Solvation energy Vapor pressure     |
|                                                                   | COSMO-SAC Solvent optimization      |
+-------------------------------------------------------------------+-------------------------------------+
| Thermal conductivity from NEMD                                    | ForceField Materials Science        |
|                                                                   | Thermal conductivity Post-MD        |
|                                                                   | analysis Region-dependent           |
|                                                                   | thermostats                         |
+-------------------------------------------------------------------+-------------------------------------+
| Thermal expansion coefficient                                     | ReaxFF Polymers Materials Science   |
|                                                                   | Simulated annealing Strain Thermal  |
|                                                                   | expansion coefficient               |
+-------------------------------------------------------------------+-------------------------------------+
| Thermally Activated Delayed Fluorescence (TADF)                   | ADF Spectroscopy UV/Vis Organic     |
|                                                                   | electronics OLEDs Vertical          |
|                                                                   | absorption Phosphorescence          |
|                                                                   | Intersystem crossing Spin-orbit     |
|                                                                   | coupling Marcus theory              |
+-------------------------------------------------------------------+-------------------------------------+
| Tips and Tricks for Transition State Searches for Click Reactions | ADF Catalysis Transition State      |
|                                                                   | Search Nudged Elastic Band (NEB)    |
|                                                                   | AMS Driver                          |
+-------------------------------------------------------------------+-------------------------------------+
| TlH (thallium hydride) Spin-Orbit Coupling                        | ADF Heavy Elements Relativistic     |
|                                                                   | hamiltonian Spin-orbit coupling     |
|                                                                   | Spinors Energy level splitting Spin |
|                                                                   | magnetization Unrestricted          |
|                                                                   | Atomization energy                  |
+-------------------------------------------------------------------+-------------------------------------+
| Transition state search and characterization of a Ziegler Natta   | DFTB ADF MOPAC Catalysis AMS Driver |
| Catalyst                                                          | Transition State Search Potential   |
|                                                                   | Energy Surface Scan (PES scan)      |
|                                                                   | Initial Hessian Kinetics            |
|                                                                   | Statistical thermal analysis Free   |
|                                                                   | energy                              |
+-------------------------------------------------------------------+-------------------------------------+
| Using the UNIFAC program                                          | COSMO-RS UNIFAC Activity            |
|                                                                   | coefficient Vapor pressure          |
|                                                                   | Solubility VLE LLE                  |
+-------------------------------------------------------------------+-------------------------------------+
| UV/Vis spectrum of Ir(ppy)3                                       | DFTB Spectroscopy UV/Vis            |
|                                                                   | Excitations TD-DFTB                 |
+-------------------------------------------------------------------+-------------------------------------+
| VASP: TiO₂ surface relaxation                                     | VASP Surface                        |
+-------------------------------------------------------------------+-------------------------------------+
| Vibrational circular dichroism (VCD)                              | ADF Spectroscopy Vibrational        |
|                                                                   | circular dichroism GCO Analysis     |
|                                                                   | VCDtools                            |
+-------------------------------------------------------------------+-------------------------------------+
| Vibrational frequencies and IR spectrum of ethane                 | ADF Spectroscopy Geometry           |
|                                                                   | optimization Vibrational            |
|                                                                   | frequencies IR spectrum Normal      |
|                                                                   | modes                               |
+-------------------------------------------------------------------+-------------------------------------+
| Vibrational progression of an OLED phosphorescent emitter         | ADF Spectroscopy UV/Vis Organic     |
|                                                                   | electronics OLEDs Vertical          |
|                                                                   | absorption Phosphorescence Franck-  |
|                                                                   | Condon spectrum                     |
+-------------------------------------------------------------------+-------------------------------------+
| Vibrationally resolved electronic spectra with ADF                | ADF Spectroscopy Franck-Condon (VG- |
|                                                                   | FC) Vibronic-Structure Tracking     |
|                                                                   | (VST) Excited states                |
+-------------------------------------------------------------------+-------------------------------------+
| Vibrationally resolved electronic spectra with DFTB               | DFTB Spectroscopy Franck-Condon     |
|                                                                   | (VG-FC) Vibronic-Structure Tracking |
|                                                                   | (VST) Excited states                |
+-------------------------------------------------------------------+-------------------------------------+
| Viscosity: Green-Kubo relation                                    | ForceField Batteries Viscosity      |
|                                                                   | Pressure tensor autocorrelation     |
|                                                                   | function Post-MD analysis           |
+-------------------------------------------------------------------+-------------------------------------+
| Visualization of densities, orbital potentials, etc.              | ADF AMSview Isosurface Contour      |
|                                                                   | lines Coulomb (electrostatic)       |
|                                                                   | potential                           |
+-------------------------------------------------------------------+-------------------------------------+
| Voltage profile from Grand-Canonical Monte Carlo                  | ReaxFF Batteries Discharge voltage  |
|                                                                   | profile Chemical potential GCMC     |
+-------------------------------------------------------------------+-------------------------------------+
| Work functions at interfaces                                      | BAND Work function Adsorption       |
+-------------------------------------------------------------------+-------------------------------------+
| Young's modulus, yield point, Poisson's ratio                     | ReaxFF Polymers Materials Science   |
|                                                                   | Mechanical properties Stress/strain |
|                                                                   | Young’s modulus Yield points        |
|                                                                   | AMSmovie                            |
+-------------------------------------------------------------------+-------------------------------------+


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

* 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 (S_0-T_1) gap of Benzene

  * CD and CPL for spin-forbidden electronic transitions

  * ROKS-TDA-SOC

  * PolTDDFT: damped complex polarizabilities Au_12

  * 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, orbital potentials, etc.

  * 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

  * 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
