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
TDDFT Study of 3 different Dihydroxyanthraquinones
Keywords: ADF, UV/Vis, TDDFT, sTDDFT, Canonical Molecular Orbitals (CMO), Natural Transition Orbitals (NTOs), NBO, solvation
GW: Ionization Potential and Electron Affinity
Keywords: ADF, GW, G0W0@PBE0, quasi-particles (particles/holes), Ionization Potentials (IP), Electron Affinities (EA).
Thermally Activated Delayed Fluorescence (TADF)
Keywords: ADF, UV/Vis, organic electronics, OLED, Vertical Absorption, Phosphorescence, intersystem crossings, spin-orbit coupling (SOC), Marcus Theory
Vibrational progression of an OLED phosphorescent emitter
Keywords: ADF, UV/Vis, organic electronics, OLED, Vertical Absorption, Phosphorescence, Franck-Condon Spectrum
GW-BSE: the singlet-triplet (S0-T1) gap of Benzene
Keywords: ADF, UV/Vis, excitations, GW-BSE, quasi-particles
PolTDDFT: damped complex polarizabilities Au12
Keywords: ADF, UV/Vis, excitations, absorption, POLTDDFT
Eu3+ Luminescence properties with Ligand Field DFT
Keywords: ADF, excitations, lanthanides, XANES, luminescence, inorganic LEDs
TD-CDFT Response Properties For Crystals (OldResponse)
Keywords: BAND, dielectric function, susceptibilities, polarizability, refractive index, time-dependent current density function theory
TD-CDFT Response properties for a 2D periodic system (NewResponse)
Keywords: BAND, dielectric function, susceptibilities, polarizability, refractive index, time-dependent current density function theory