Computational Chemistry, Gaussian, Reaction Mechanisms, Theoretical Chemistry, Thermodynamics, White papers
Category: Theoretical Chemistry
81 Posts
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
Calculating NMR shifts – Short and Long Ways
Computational Chemistry, DFT, Internet, Models, Theoretical Chemistry, Tricks, White papers
Post Calculation Addition of Empirical Dispersion – Fixing interaction energies
Books, Computational Chemistry, DFT, Literature, Theoretical Chemistry
DFT Textbook in Spanish by Dr. José Cerón-Carrasco
Computational Chemistry, Nomenclature, Organic Chemistry, Theoretical Chemistry
Chemistry Makes the Chemical
Computational Chemistry, DFT, Photochemistry, Photosysnthesis, TD-DFT, Theoretical Chemistry
Dr. Joaquin Barroso's Blog 