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Category: DFT
21 Posts
Computational Chemistry, DFT, Nature, NBO, Organic Chemistry, Paper, Reaction Mechanisms
Diasteroselective Grignard Reaction – New paper in Nature Communications
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
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
Chemistry, Coding, Computational Chemistry, DFT, Patents, Talks, Theoretical Chemistry
DFT beyond academia
Computational Chemistry, DFT, Fluorescence, Gaussian, Photochemistry, Spectroscopy, TD-DFT, White papers
Geometry Optimizations for Excited States
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, DFT, Fluorescence, Gaussian, Models, NBO, NBO, Spectroscopy, TD-DFT, Tricks, Visualization, White papers
Natural Transition Orbitals (NTOs) Gaussian
Articles, Chemistry, Computational Chemistry, DFT, Paper, Theoretical Chemistry, Thermodynamics
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