Tagged: Spectroscopy¶

External Programs

• Quantum ESPRESSO: Calculating IR and Raman Spectra

Getting Started

• GUI tour: UV/Vis spectrum of ethene

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
• TD-CDFT Response properties for a 2D periodic system (NewResponse)
• TDDFT Study of 3 different Dihydroxyanthraquinones
• Thermally Activated Delayed Fluorescence (TADF)
• UV/Vis spectrum of Ir(ppy)3
• Vibrational progression of an OLED phosphorescent emitter

Vibrational Spectroscopy

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

Workflows And Automation

• Conformers