Chemistry, Computational Chemistry, DFT, Excited State, Fukui, Gaussian, NBO, Photochemistry, TD-DFT, Theoretical Chemistry, Tricks, White papers
Category: DFT
18 Posts
Chemistry, Coding, Computational Chemistry, DFT, Patents, Talks, Theoretical Chemistry
DFT beyond academia
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
Articles, Chemistry, Computational Chemistry, DFT, Paper, Theoretical Chemistry, Thermodynamics
Estimation of pKa Values through Local Electrostatic Potential Calculations
Blogging, Computational Chemistry, CUDA, DFT, Journals, Quantum Mechanics, Random thoughts, Research, RMFQT, Talks, Theoretical Chemistry
Computational Chemistry from Latin America
Computational Chemistry, DFT, Fukui, TD-DFT, Theoretical Chemistry, White papers
The HOMO-LUMO Gap in Open Shell Calculations. Meaningful or meaningless?
Computational Chemistry, DFT, Internet, Models, Theoretical Chemistry, Tricks, White papers
Dr. Joaquin Barroso's Blog 