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Category: Theoretical Chemistry
76 Posts
Coding, Computational Chemistry, Excited State, Fluorescence, Photochemistry, Spectroscopy, TD-DFT, Theoretical Chemistry
Plotting UV-Vis spectra from QChem 5.0 calculations (UVeh-Vis)
Computational Chemistry, Excited State, Gaussian, Models, Quantum Mechanics, Theoretical Chemistry, White papers
Is your Wavefunction stable?
Mathematics, Philosophy, Quantum Mechanics, Random thoughts, Theoretical Chemistry
The contradictory “complexity” of the wave function
Artificial Intelligence, Coding, Computational Chemistry, QSAR, Theoretical Chemistry
Calculating chemical descriptors with Mordred
Chemistry, Computational Chemistry, Mathematics, Models, Philosophy, Quantum Mechanics, Theoretical Chemistry
What do we talk about when we talk about Empty Orbitals?
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
Dr. Joaquin Barroso's Blog 