ArticleChemical science2017
Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.
Article in Chemical science, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
What it found
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Who cites it
34 citing papers in PubMed.
- A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum Mechanical Methods.Journal of chemical information and modeling · 2026Article
- Hybrid Deep Learning Model for EI-MS Spectra Prediction.International journal of molecular sciences · 2026Article
- Simplistic Software for Analyzing Mass Spectra and a Mixed Experimental-Theoretical Database for Identifying Poisonous and Explosive Substances.Journal of computational chemistry · 2025Article
- Quantum Chemical Mass Spectral Predictions of Novichok Agents after Experimental Validation and Analysis.ACS measurement science au · 2025Article
- Tight Binding Simulation of the MgO and Mg(OH)Journal of chemical theory and computation · 2025Article
- Introducing "Identification Probability" for Automated and Transferable Assessment of Metabolite Identification Confidence in Metabolomics and Related Studies.Analytical chemistry · 2025Review
- Quantum Chemistry-Based Prediction of Electron Ionization Mass Spectra for Environmental Chemicals.Analytical chemistry · 2024Article
- Introducing 'identification probability' for automated and transferable assessment of metabolite identification confidence in metabolomics and related studies.bioRxiv : the preprint server for biology · 2024Article
- Coherence mapping to identify the intermediates of multi-channel dissociative ionization.Communications chemistry · 2024Article
- Tracking Molecular Fragmentation in Electron-Ionization Mass Spectrometry with Ultrafast Time Resolution.Accounts of chemical research · 2024Article
- Mass spectra prediction with structural motif-based graph neural networks.Scientific reports · 2024Article
- Structural Elucidation of Agrochemical Metabolic Transformation Products Based on Infrared Ion Spectroscopy to Improve In Silico Toxicity Assessment.Chemical research in toxicology · 2024Article
- Low-cost machine learning prediction of excited state properties of iridium-centered phosphors.Chemical science · 2023Article
- Structural Elucidation of Agrochemicals and Related Derivatives Using Infrared Ion Spectroscopy.Environmental science & technology · 2022Article
- Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics.Journal of chemical information and modeling · 2022Article
- How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra.Journal of chemical information and modeling · 2022Article
- Augmentation of MS/MS Libraries with Spectral Interpolation for Improved Identification.Journal of chemical information and modeling · 2022Article
- Quantum Chemistry-based Molecular Dynamics Simulations as a Tool for the Assignment of ESI-MS/MS Spectra of Drug Molecules.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- PyFragMS-A Web Tool for the Investigation of the Collision-Induced Fragmentation Pathways.ACS omega · 2022Article
- Evaluating the Accuracy of the QCEIMS Approach for Computational Prediction of Electron Ionization Mass Spectra of Purines and Pyrimidines.Metabolites · 2022Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We introduce a fully stand-alone version of the Quantum Chemistry Electron Ionization Mass Spectra (QCEIMS) program [S. Grimme,
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.