First principles calculation of electron ionization mass spectra for selected organic drug molecules
Author:
Affiliation:
1. Mulliken Center for Theoretical Chemistry
2. Institut für Physikalische und Theoretische Chemie
3. Rheinische Friedrich-Wilhelms-Universität Bonn
4. D-53115 Bonn, Germany
Abstract
The QCEIMS method provides automated calculation of EI mass spectra and requires only structural information (3D coordinates) as the input.
Funder
Deutsche Forschungsgemeinschaft
Publisher
Royal Society of Chemistry (RSC)
Subject
Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2014/OB/C4OB01668H
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4. Absolute Rate Theory for Isolated Systems and the Mass Spectra of Polyatomic Molecules
5. The Kinetics of the Recombination of Methyl Radicals and Iodine Atoms.
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