Blogging, Computational Chemistry, CUDA, DFT, Journals, Quantum Mechanics, Random thoughts, Research, RMFQT, Talks, Theoretical Chemistry
Category: DFT
21 Posts
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
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
Coding, Computational Chemistry, DFT, Fukui, Gaussian, NBO, NBO, White papers
Python scripts for calculating Fukui Indexes
Computational Chemistry, DFT, Photochemistry, Photosysnthesis, TD-DFT, Theoretical Chemistry
Photosynthesis and Singlet Fission – #WATOC2017 PO1-296
Computational Chemistry, DFT, Gaussian, Theoretical Chemistry, White papers
Grimme’s Dispersion DFT-D3 in Gaussian #CompChem
AIM, AIMALL, Computational Chemistry, DFT, Gaussian, Mathematics, Models, Science, Theoretical Chemistry, Tricks, White papers
Atoms in Molecules (QTAIM) – Flash lesson
ACS, Articles, calixarenes, Computational Chemistry, DFT, JACS, NBO, Paper, Research
New paper in JACS
calixarenes, Computational Chemistry, CTC, DFT, Drug Delivery, Interns, Molecular Dynamics, NBO, Paper
Dr. Joaquin Barroso's Blog 