Chemistry, Computational Chemistry, History of science, Mathematics, Models, Philosophy, Quantum Mechanics, Random thoughts, Theoretical Chemistry
Category: Models
30 Posts
AIM, AIMALL, Chemistry, Collaborations, Computational Chemistry, DFT, DTK, DTK, Models, Quantum Mechanics, Software, Theoretical Chemistry, Visualization, White papers
DensToolKit 2.0 (DTK) is now available!
ACS, AI, Artificial Intelligence, Collaborations, Computational Chemistry, DFT, Inorganic Chemistry, Models, Research, Theoretical Chemistry, Thermodynamics
pka values for Arsonic Acids – New paper in ACS Omega
Computational Chemistry, Excited State, Gaussian, Models, Quantum Mechanics, Theoretical Chemistry, White papers
Is your Wavefunction stable?
Chemistry, Computational Chemistry, Mathematics, Models, Philosophy, Quantum Mechanics, Theoretical Chemistry
What do we talk about when we talk about Empty Orbitals?
Computational Chemistry, Gaussian, Models, Theoretical Chemistry, White papers
Percentage of Molecular Orbital Composition – G09,G16
Causality, Computational Chemistry, Models, Organic Chemistry, Reaction Mechanisms, Thermodynamics
Submerged Reaction Energy Barriers
Computational Chemistry, DFT, Fluorescence, Gaussian, Models, NBO, NBO, Spectroscopy, TD-DFT, Tricks, Visualization, White papers
Natural Transition Orbitals (NTOs) Gaussian
Chemistry, Computational Chemistry, JCIM, Models, Proteins, Publications
DFT Estimation of pKb Values – New Paper in JCIM
Computational Chemistry, DFT, Internet, Models, Theoretical Chemistry, Tricks, White papers
Dr. Joaquin Barroso's Blog 