Computational chemistry for compound identification in metabolomics - Jesi Lee (2023)

Impact of Protonation Sites on Collision-Induced Dissociation-MS/MS Using CIDMD Quantum Chemistry Modeling. - Jesi Lee; Dean J. Tantillo; Lee-Ping Wang; Oliver Fiehn (J. Chem. Inf. Model., 2024)

Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics. - Jesi Lee; Dean J. Tantillo; Lee-Ping Wang; Oliver Fiehn (J. Chem. Inf. Model., 2024)