Chemistry, Computational Chemistry, DFT, Excited State, Fukui, Gaussian, NBO, Photochemistry, TD-DFT, Theoretical Chemistry, Tricks, White papers
Category: TD-DFT
13 Posts
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
Mg²⁺ Needs a 5th Coordination in Chlorophylls – New paper in IJQC
Computational Chemistry, DFT, Photochemistry, Photosysnthesis, TD-DFT, Theoretical Chemistry
Photosynthesis and Singlet Fission – #WATOC2017 PO1-296
Alumni, calixarenes, Computational Chemistry, Photosysnthesis, Spectroscopy, TD-DFT, Thesis
Dr. Joaquin Barroso's Blog 