Coding, Computational Chemistry, Excited State, Fluorescence, Fluorescence Quenching, Photochemistry, Photosysnthesis, TD-DFT
Category: TD-DFT
15 Posts
Coding, Computational Chemistry, Excited State, Fluorescence, Photochemistry, Spectroscopy, TD-DFT, Theoretical Chemistry
Plotting UV-Vis spectra from QChem 5.0 calculations (UVeh-Vis)
Chemistry, Computational Chemistry, DFT, Excited State, Fukui, Gaussian, NBO, Photochemistry, TD-DFT, Theoretical Chemistry, Tricks, White papers
Population Analysis in the Excited State with Gaussian
Computational Chemistry, JCTC, Molecular Dynamics, Paper, Photochemistry, Photosysnthesis, Research, TD-DFT
Photosynthesis in the near-IR. A New paper in JCTC
Computational Chemistry, DFT, Fluorescence, Gaussian, Photochemistry, Spectroscopy, TD-DFT, White papers
Geometry Optimizations for Excited States
Computational Chemistry, DFT, Fluorescence, Gaussian, NBO, NBO, Spectroscopy, TD-DFT, Theoretical Chemistry, Tricks, White papers
Density Keyword in Excited State Calculations with Gaussian
Computational Chemistry, DFT, Fluorescence, FMO, GaussView, NBO, NBO, Photochemistry, Quantum Mechanics, TD-DFT, Theoretical Chemistry, Visualization, White papers
Orbital Contributions to Excited States
Computational Chemistry, DFT, Fluorescence, Gaussian, Models, NBO, NBO, Spectroscopy, TD-DFT, Tricks, Visualization, White papers
Natural Transition Orbitals (NTOs) Gaussian
Computational Chemistry, DFT, Fukui, TD-DFT, Theoretical Chemistry, White papers
The HOMO-LUMO Gap in Open Shell Calculations. Meaningful or meaningless?
AIM, Articles, Computational Chemistry, FMO, Photochemistry, Photosysnthesis, Publications, TD-DFT