.. _qcxmsrelatedrefs: ------------------------------------- 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 `_