Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules. Grimme, S. Angew Chem Int Ed Engl, 52(24):6306–6312, 2013. doi abstract bibtex The ability of modern quantum chemistry (QC) to compute or even predict molecular properties and in particular the spectroscopic signatures of molecules has advanced extraordinarily in the past decade.
@Article{grimme13towards,
author = {Stefan Grimme},
title = {Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules},
journal = {Angew Chem Int Ed Engl},
year = {2013},
volume = {52},
number = {24},
pages = {6306--6312},
abstract = {The ability of modern quantum chemistry (QC) to compute or even predict molecular properties and in particular the spectroscopic signatures of molecules has advanced extraordinarily in the past decade.},
comment = {Simulate EI spectra by quantum chemistry},
doi = {10.1002/anie.201300158},
keywords = {MS; EI-MS; electron ionization; simulation; simulating mass spectra;},
owner = {Sebastian},
pmid = {23630109},
timestamp = {2014.09.22},
}
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