Computational Chemistry, DFT, Fluorescence, Gaussian, NBO, NBO, Spectroscopy, TD-DFT, Theoretical Chemistry, Tricks, White papers
Category: Theoretical Chemistry
75 Posts
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, Internet, Spectroscopy, Theoretical Chemistry, Thermodynamics
NIST CCCBDB – Vibrational Scaling Factors & ThermoChem Data
Computational Chemistry, RMFQT, Talks, Theoretical Chemistry
XVIII RMFQT
Computational Chemistry, Gaussian, Reaction Mechanisms, Theoretical Chemistry, Thermodynamics, White papers
Useful Thermochemistry from Gaussian Calculations
Articles, Chemistry, Computational Chemistry, DFT, Paper, Theoretical Chemistry, Thermodynamics
Estimation of pKa Values through Local Electrostatic Potential Calculations
Academia, CINVESTAV, Computational Chemistry, Research, RMFQT, Theoretical Chemistry
Dr. Gabriel Merino wins The Walter Kohn Prize 2018
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, Gaussian, NMR, Theoretical Chemistry, Tricks, White papers
Dr. Joaquin Barroso's Blog 