Journal article Open Access

Elucidating atmospheric brown carbon - Supplanting chemical intuition with exhaustive enumeration and machine learning

Tapavicza, Enrico; von Rudorff, Guido Falk; De Haan, David O.; Contin, Mario; George, Christian; Riva, Matthieu; von Lilienfeld, O. Anatole

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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adc2_energies.dat
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23.2 MB Download
P.gz
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2.1 GB Download
Q.gz
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2.6 GB Download
R.gz
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3.3 GB Download
S.gz
md5:0c159e4b9cda928b4e71a547a181b609
3.5 GB Download
structures.dat
md5:e1f71e184dca92b7c68d0fd10ee13cb1
655.9 MB Download
T.gz
md5:1548437a162acb1caf5ccd25dfe809a2
3.3 GB Download
U.gz
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3.6 GB Download
V.gz
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3.6 GB Download
W.gz
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3.5 GB Download
X.gz
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3.0 GB Download
Y.gz
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2.9 GB Download
Z.gz
md5:12e5876b95243af6f7399b9f38be1a62
2.5 GB Download
ZA.gz
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2.0 GB Download
ZB.gz
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3.4 GB Download
ZC.gz
md5:19b0c51080e1ac5d80e85eece5692ad4
3.3 GB Download
ZD.gz
md5:aa7b7fea1140e60bf6dd1800e237bc81
4.2 GB Download
ZE.gz
md5:9f7c826e90eb62dbbbd8b1e00b9ed6ce
1.8 GB Download
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