QCxMS and QCEIMS related publications

Electron Ionizaion

S. Grimme Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules. Angew. Chem. Int. Ed., 2013, 52, 6306-631. DOI: 10.1002/anie.201300158

Bauer, C. A.; Grimme, S. First principles calculation of electron ionization mass spectra for selected organic drug molecules. Org. Biomol. Chem., 2014, 12, 8737-8744. DOI: 10.1039/C4OB01668H

Bauer, C. A.; Grimme, S. Elucidation of Electron Ionization Induced Fragmentations of Adenine by Semiempirical and Density Functional Molecular Dynamics. J. Phys. Chem. A, 2014, 118, 11479-11484. DOI: 10.1021/jp5096618

Bauer, C. A.; Grimme, S. Automated Quantum Chemistry Based Molecular Dynamics Simulations of Electron Ionization Induced Fragmentations of the Nucleobases Uracil, Thymine, Cytosine, and Guanine. Eur. J. Mass Spectrom., 2015, 21, 125−140. DOI: 10.1255/ejms.1313

Bauer, C. A.; Grimme, S. How to Compute Electron Ionization Mass Spectra from First Principles. J. Phys. Chem. A, 2016, 120, 3755-3766. DOI: 10.1021/acs.jpca.6b02907

xTB implementation:

Asgeirsson, V.; Bauer, C. A.; Grimme, S. Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules. Chem. Sci., 2017, 8, 4879−4895. DOI: 10.1039/C7SC00601B

Koopman, J.; Grimme, S. Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods. ACS Omega, 2019, 4, 15120−15133. DOI: 10.1021/acsomega.9b02011

Dissociative Electron Attachment

Asgeirsson, V.; Bauer, C.A.; Grimme, S. Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics. Phys. Chem. Chem. Phys., 2016, 18, 31017-31026. DOI: 10.1039/C6CP06180J

Collision Induced Dissociation

Koopman, J.; Grimme, S. From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics. J. Am. Soc. Mass Spectrom, 2021. DOI: 10.1021/jasms.1c00098

Schreckenbach, S.A; Anderson, J.S.M; Koopman, J.; Jobst, K. Predicting the Mass Spectra of Environmental Pollutants Using Computational Chemistry: A Case Study and Critical Evaluation. J. Am. Soc. Mass Spectrom, 2021. DOI: 10.1021/jasms.1c00078

Schnegotzki, R.; Koopman, J., Grimme, S.; Süssmuth, R.D. Quantum Chemistry‐based Molecular Dynamics Simulations as a Tool for the Assignment of ESI‐MS/MS Spectra of Drug Molecules. Eur. J. Chem., 2022 DOI: 10.1002/chem.202200318

Koopman, J.; Grimme, S. Calculation of mass spectra with the QCxMS method for negatively and multiply charged molecules. ChemRxiv, 2022 DOI: 10.26434/chemrxiv-2022-w5260