Tutorial index by engine¶

Structure and Reactivity

• Getting started: Geometry optimization of ethanol

• Accurate XC functionals

• Basis set superposition error (BSSE)

• Tips and Tricks for Transition State Searches for Click Reactions

• Solvation beyond continuum solvation models: 3D-RISM

Vibrational Spectroscopy

• Vibrational frequencies and IR spectrum of ethane

• Vibrational circular dichroism (VCD)

• Vibrationally resolved electronic spectra with ADF

Optical Properties, Electronic Excitations

• GUI tour: UV/Vis spectrum of ethene

• GW: Ionization Potential and Electron Affinity

• GW-BSE: the singlet-triplet (S0-T1) gap of Benzene

• CD and CPL for spin-forbidden electronic transitions

• PolTDDFT: damped complex polarizabilities Au12

• TDDFT Study of 3 different Dihydroxyanthraquinones

• Thermally Activated Delayed Fluorescence (TADF)

• Plasmon Enhanced Two Photon Absorption

• Vibrational progression of an OLED phosphorescent emitter

• Eu3+ Luminescence properties with Ligand Field DFT

• L-Edge X-Ray spectrum NEXAFS

• Core Ionization Potentials (XPS) of thiophene

NMR

• H-NMR spectrum with spin-spin coupling

• Analysis of NMR parameters with Localized Molecular Orbitals

• NMR shifts with relativistic DFT

Electronic Structure, Model Hamiltonians

• TlH (thallium hydride) Spin-Orbit Coupling

• Spin Coupling in Fe4S4 Cluster

• QM/MM with polarizable force fields

Electronic Transport

• Electron and hole mobilities in organic electronics: charge transfer integrals

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)

• Charge Displacement

Structure and Reactivity

• Crystals and Surfaces

Optical Properties, Electronic Excitations

• TD-CDFT Response Properties For Crystals (OldResponse)

• TD-CDFT Response properties for a 2D periodic system (NewResponse)

Electronic Structure, Model Hamiltonians

• 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

• Band Structure and Effective Mass Tensors of Phosphorene

Analysis

• Periodic Energy Decomposition Analysis - PEDA

• PEDA-NOCV - decomposing the orbital relaxation term

• PEDA-NOCV for Spin Unrestricted Calculations

• Band Structure and COOP

• Restart the DOS or band structure with BAND

• Bands, DOS, and the Fermi surface

• Periodic Energy Decomposition of the Tetrahydrofuran/Si(001) System

Structure and Reactivity

• Transition state search and characterization of a Ziegler Natta Catalyst

• Lattice Optimization and Phonons

• Automated reaction pathway discovery for hydrohalogenation

• Nudged Elastic Band (NEB)

• Proton affinities with DFTB3

• Crystals and Surfaces

Molecular Dynamics and Monte Carlo

• Combustion simulation (DFTB)

Vibrational Spectroscopy

• Mode Refinement

• Mode Tracking

• Vibrationally resolved electronic spectra with DFTB

• Resonance Raman

Optical Properties, Electronic Excitations

• UV/Vis spectrum of Ir(ppy)3

Electronic Transport

• Electronic transport in a carbon nanotube

• Electronic transport in a 1D gold chain

• NEGF: Create a Molecular Junction

Analysis

• Fragment Orbitals in DFTB

Parametrization

• ParAMS Parametrization

Structure and Reactivity

• Crystals and Surfaces

• Cluster Growth: Cobalt Clusters

• PES Exploration: Water dissociation on an oxide surface

Molecular Dynamics and Monte Carlo

• Stress-strain curve: Fracture point

• Young’s modulus, yield point, Poisson’s ratio

• Bond boost: Cross-linked polymers

• Glass transition temperature

• Thermal expansion coefficient

• Surface deposition: Bouncing C₆₀

• Chemical Vapor Deposition

• Voltage profile from Grand-Canonical Monte Carlo

• CVHD: Bias for Rare Events

• Combustion simulation (ReaxFF)

• Solid-liquid interface

• Diffusion coefficient

• eReaxFF: Electron transfer in MD

• ChemTraYzer2: Reactive MD Analysis

• Reaction Boost (targeted MD): bond-making and breaking

Parametrization

• ParAMS Parametrization

Workflows and Automation

• Reactions Discovery

Structure and Reactivity

• Machine Learning Thermochemistry

• M3GNet: Universal ML Potential

• Nudged Elastic Band (NEB)

Molecular Dynamics and Monte Carlo

• Reaction Boost (targeted MD): bond-making and breaking

Parametrization

• Simple (MD) Active Learning

Molecular Dynamics and Monte Carlo

• Viscosity: Green-Kubo relation

• Ionic liquid with APPLE&P

• Thermal conductivity from NEMD

• Reaction Boost (targeted MD): RMSD

• Ionic Conductivity

Structure and Reactivity

• QM/MM: Inorganic linker in organic framework

Structure and Reactivity

• Microkinetics: CO Oxidation

• Kinetic Monte Carlo

Crystals and Surfaces

Quantum ESPRESSO: Geometry and Lattice Optimization

Quantum ESPRESSO: Magnetism, Band Structure and pDOS

Quantum ESPRESSO: Calculating IR and Raman Spectra

Quantum ESPRESSO: Phonon Band Structure, DOS, and Thermodynamics

Crystals and Surfaces

VASP: TiO₂ surface relaxation

ACE Reaction Network

ASE quickstart guide

Reaction Boost (targeted MD): RMSD

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