Published January 15, 2021
| Version v1
Journal article
Open
Elucidating atmospheric brown carbon - Supplanting chemical intuition with exhaustive enumeration and machine learning
Creators
- 1. Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, CA, 90840, USA
- 2. University of Vienna, Faculty of Physics, Kolingasse 14-16, AT-1090 Wien, Austria, and Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland
- 3. Department of Chemistry and Biochemistry, University of San Diego, 5998 Alcala Park, San Diego, CA, 92110, USA
- 4. Universidad de Buenos Aires, Facultad de Farmacia y Bioquímica, Departamento de Química Analitica y Fisicoquímica
- 5. Université Lyon, Université Claude Bernard Lyon 1, CNRS, IRCELYON, 69626 Villeurbanne, France
Description
Stable molecules found in the exhaustive enumeration of atmospheric brown carbon candidate molecules matching an experimental spectrum (*.gz) based on a machine learning method built from ADC2 calculations (adc2_energies.dat) of reference geometries (structures.dat).
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