Chemistry, Computational Chemistry, Mathematics, Models, Philosophy, Quantum Mechanics, Theoretical Chemistry
Category: Theoretical Chemistry
61 Posts
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, Gaussian, Models, Theoretical Chemistry, White papers
Percentage of Molecular Orbital Composition – G09,G16
Chemistry, Coding, Computational Chemistry, DFT, Patents, Talks, Theoretical Chemistry
DFT beyond academia
Chemistry, Computational Chemistry, COVID-19, Drug Delivery, Health, History of science, Science, Theoretical Chemistry, Thermodynamics
Worldwide CompChem in the Fight against COVID-19
Computational Chemistry, Gaussian, Theoretical Chemistry, White papers
Basis Set Superposition Error (BSSE). A short intro
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, Internet, Spectroscopy, Theoretical Chemistry, Thermodynamics
NIST CCCBDB – Vibrational Scaling Factors & ThermoChem Data
Computational Chemistry, RMFQT, Talks, Theoretical Chemistry
Dr. Joaquin Barroso's Blog 