Article
Synergistic Combination of CASE Algorithms and DFT Chemical Shift Predictions: A Powerful Approach for Structure Elucidation, Verification, and Revision
Here, we demonstrate that the combination of CASE and DFT methods for NMR chemical shift prediction allows the determination of the correct structure even in difficult situations.
Article
The fundamentals behind solving for unknown molecular structures using computer-assisted structure elucidation: a free software package at the undergraduate and graduate levels
The successful elucidation of an unknown compound’s molecular structure often requires an analyst with profound knowledge and experience of advanced…