Index by engine

ADF

• Structure and reactivity
  • Getting started: Geometry optimization of ethanol
  • 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
  • TDDFT Study of 3 different Dihydroxyanthraquinones
  • Thermally Activated Delayed Fluorescence (TADF)
  • Plasmon Enhanced Two Photon Absorption
  • Vibrational progression of an OLED phosphorescent emitter
• 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

BAND

• 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
  • Bands, DOS, and the Fermi surface
  • Periodic Energy Decomposition of the Tetrahydrofuran/Si(001) System

DFTB

• 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
• 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

ReaxFF

• 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
  • Simulating Chemical Vapor Deposition
  • Voltage profile from Grand-Canonical Monte Carlo
  • CVHD: Bias for Rare Events
  • Reaction networks: ChemTraYzer
  • Solid-liquid interface
  • Diffusion coefficient
  • eReaxFF: Electron transfer in MD
  • Detecting reactions from MD trajectories: ChemTraYzer2
• Parametrization
  • ParAMS Parametrization

ForceField

• Molecular Dynamics and Monte Carlo
  • Viscosity: Green-Kubo relation
  • Ionic liquid with APPLE&P
  • Thermal conductivity via non-equilibrium molecular dynamics

MLPotential

• Structure and Reactivity
  • Machine Learning Thermochemistry

Hybrid

• Structure and Reactivity
  • QM/MM: Inorganic linker in organic framework

MKMCXX

• Structure and Reactivity
  • Microkinetics: CO Oxidation

Zacros

• Structure and Reactivity
  • Kinetic Monte Carlo

Quantum ESPRESSO

• Crystals and Surfaces
• Quantum ESPRESSO: Geometry and Lattice Optimization
• Quantum ESPRESSO: Magnetism, Band Structure and pDOS

VASP

• Crystals and Surfaces
• VASP: TiO₂ surface relaxation

COSMO-RS

• 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