From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics

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How to Compute Electron Ionization Mass Spectra from First Principles

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Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods

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Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method

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Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

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An overview of the doping control analysis during the Olympic Games of 2004 in Athens, Greece

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Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages

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Electrospray Mass Spectroscopy

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Elucidation of Electron Ionization Induced Fragmentations of Adenine by Semiempirical and Density Functional Molecular Dynamics

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Benzhydrylpyridinium Ions: A New Class of Thermometer Ions for the Characterization of Electrospray-Ionization Mass Spectrometers

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First principles calculation of electron ionization mass spectra for selected organic drug molecules

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Metastable-ion characteristics: characterization of isomeric molecules

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Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales

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Characterization of dansylated glutathione, glutathione disulfide, cysteine and cystine by narrow bore liquid chromatography/electrospray ionization mass spectrometry

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Galactose-6-Sulfate collision induced dissociation using QM + MM chemical dynamics simulations and ESI-MS/MS experiments

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Collision-induced dissociation mechanisms of protonated penta- and octa-glycine as revealed by chemical dynamics simulations

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Quantification of Noncovalent Interactions in Azide–Pnictogen, –Chalcogen, and –Halogen Contacts

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Automated Quantum Chemistry Based Molecular Dynamics Simulations of Electron Ionization Induced Fragmentations of the Nucleobases Uracil, Thymine, Cytosine, and Guanine

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Quasiclassical trajectory study of the collision-induced dissociation of CH3SH++Ar

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Collision-induced dissociation mechanisms of [Li(uracil)]+

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Comparison of negative ion electrospray mass spectra measured by seven tandem mass analyzers towards library formation

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Opportunities to Improve Airport Passenger Screening with Mass Spectrometry

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Collision‐induced dissociation studies of caffeine in positive electrospray ionisation mass spectrometry using six deuterated isotopomers and one N1‐ethylated homologue

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Predicting the Mass Spectra of Environmental Pollutants Using Computational Chemistry: A Case Study and Critical Evaluation

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Ergothioneine and related histidine derivatives in the gas phase: tautomer structures determined by IRMPD spectroscopy and theory

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Estimation of Activation Energy from the Survival Yields: Fragmentation Study of Leucine Enkephalin and Polyethers by Tandem Mass Spectrometry

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Unimolecular decomposition pathways of negatively charged nitriles by ab initio molecular dynamics

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Quantum chemical electron impact mass spectrum prediction for de novo structure elucidation: Assessment against experimental reference data and comparison to competitive fragmentation modeling

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Molecular dynamics simulation of the electron ionization mass spectrum of tabun

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Fragmentation Spectra Prediction and DNA Adducts Structural Determination

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Direct Dynamics Simulations of the Thermal Fragmentation of a Protonated Peptide Containing Arginine

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Infrared multiple‐photon dissociation spectroscopy of deprotonated 6‐hydroxynicotinic acid

Stipdonk, M. J. V., Kullman, M. J., Berden, G., et al. (2014) · Rapid Communications in Mass Spectrometry · doi:10.1002/rcm.6829 · Cited by 9 · see citing works

In Silico Tandem Mass Spectrometer: an Analytical and Fundamental Tool

Carrà, A., & Spezia, R. (2021) · Chemistry - Methods · doi:10.1002/cmtd.202000071 · Cited by 9 · see citing works

Forensic Science, Applications of Mass Spectrometry*

Foltz, R. L., Andrenyak, D. M., & Crouch, D. J. (1999) · Elsevier eBooks · doi:10.1016/b978-0-12-374413-5.00152-4 · Cited by 4 · see citing works

MassBank/MassBank-data: Release version 2020.11

MassBank-consortium and its contributors (2020) · Zenodo (CERN European Organization for Nuclear Research) · doi:10.5281/zenodo.4289361 · Cited by 4 · see citing works

Pharmacometabolomics Study of Sulfamethoxazole and Trimethoprim in Kidney Transplant Recipients: Real-World Metabolism and Urinary Excretion

Hof, M. A. J., de Haan, H., Stepanovic, S., Bakker, S. J. L., Hak, E., Hopfgartner, G., Klont, F., & Investigators, T. (2025) · Metabolites · doi:10.3390/metabo15070473 · Cited by 1 · see citing works

Electron impact and chemical ionization mass spectra of aryl ureas

Brophy, J. J., Nelson, D. W., Shannon, J. S., et al. (1979) · Organic Mass Spectrometry · doi:10.1002/oms.1210140707 · Cited by 12 · see citing works

Studies in organic mass spectrometry. 12–Electron impact ionization mass spectra of some 3‐nitropyrroles

Ceraulo̊, L., Ferrugia, M., & SPRIO, V. (1992) · Organic Mass Spectrometry · doi:10.1002/oms.1210270109 · Cited by 2 · see citing works

Chemical ionization and electron impact mass spectra of N ‐carbonyldihydrazones of 2,4‐diacetylresorcinol

Kotali, A. (1995) · Rapid Communications in Mass Spectrometry · doi:10.1002/rcm.1290090926

Matrix-assisted Laser Desorption/Ionization Mass Spectrometry of Natural and Synthetic Lignin

Bocchini, P., Galletti, G. C., Seraglia, R., Traldi, P., Camarero, S., & Martı́nez, Á. T. (1996) · Rapid Communications in Mass Spectrometry · doi:10.1002/(sici)1097-0231(19960715)10:9 · Cited by 38 · see citing works

Electron impact mass spectra of 2-dimethylaminomethylcyclohexanols and their ester derivatives.

Fujiwara, H., Ishikawa, K., & Kato, A. (1986) · Journal of the Mass Spectrometry Society of Japan · doi:10.5702/massspec.34.293