Predicting in silico electron ionization mass spectra using quantum chemistry. - Shunyang Wang; Tobias Kind; Dean J. Tantillo; Oliver Fiehn (J. Cheminformatics, 2020)

How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra. - Parker Ladd Bremer; Arpana Vaniya; Tobias Kind; Shunyang Wang; Oliver Fiehn (J. Chem. Inf. Model., 2022)

Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics. - Shunyang Wang; Tobias Kind; Parker Ladd Bremer; Dean J. Tantillo; Oliver Fiehn (J. Chem. Inf. Model., 2022)