Tagged: ADF¶

Analysis

• Charge Displacement
• Energy Decomposition Analysis (EDA)
• Fragment Analysis in ADF
• Fukui Functions and the Dual Descriptor
• Interacting Quantum Atoms (IQA)
• QTAIM (Bader), localized orbitals and conceptual DFT
• Relative energy gradient (REG) analysis along a PES Scan (1D)
• Visualization of densities, orbitals potentials, …

COSMO-RS

• COSMO result files

Electronic Structure Model Hamiltonians

• QM/MM with polarizable force fields
• Spin Coupling in Fe4S4 Cluster
• TlH (thallium hydride) Spin-Orbit Coupling

Electronic Transport

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

Getting Started

• Getting started: Geometry optimization of ethanol
• GUI tour: UV/Vis spectrum of ethene

NMR

• Analysis of NMR parameters with Localized Molecular Orbitals
• H-NMR spectrum with spin-spin coupling
• NMR shifts with relativistic DFT

Optical Properties Electronic Excitations

• CD and CPL for spin-forbidden electronic transitions
• Core Ionization Potentials (XPS) of thiophene
• Eu3+ Luminescence properties with Ligand Field DFT
• GW-BSE: the singlet-triplet (S₀-T₁) gap of Benzene
• GW: Ionization Potential and Electron Affinity
• L-Edge X-Ray spectrum NEXAFS
• Plasmon Enhanced Two Photon Absorption
• PolTDDFT: damped complex polarizabilities Au₁₂
• QM/FQ coupled to MD: UV/Vis absorption in aqueous solution
• TDDFT Study of 3 different Dihydroxyanthraquinones
• Thermally Activated Delayed Fluorescence (TADF)
• Vibrational progression of an OLED phosphorescent emitter

Structure And Reactivity

• Accurate XC functionals
• Basis set superposition error (BSSE)
• Oxidation of water on a Pt(111) surface
• Solvation beyond continuum solvation models: 3D-RISM
• Tips and Tricks for Transition State Searches for Click Reactions
• Transition state search and characterization of a Ziegler Natta Catalyst

Vibrational Spectroscopy

• Resonance Raman
• Vibrational circular dichroism (VCD)
• Vibrational frequencies and IR spectrum of ethane
• Vibrationally resolved electronic spectra with ADF

Workflows And Automation

• Conformers
• Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry
• Multiscale modeling of OLED devices