QCxMS2 related publications

Electron Ionizaion

J. Gorges, S. Grimme QCxMS2 - a program for the calculation of electron ionization mass spectra via automated reaction network discovery. Phys. Chem. Chem. Phys., 27, 6899-6911, 2025. DOI: 10.1039/D5CP00316D

Collision-Induced Dissociation

J.Gorges, M. Engeser, S. Grimme Evaluation of the QCxMS2 Method for the Calculation of Collision-Induced Dissociation Spectra via Automated Reaction Network Exploration. J. Am. Soc. Mass Spectrom., 2025. DOI: 10.1021/jasms.5c00234