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H2O.zip (709.71 kB)
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EtOH.zip (78.38 kB)
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ExperimentalSpectraComparison.zip (659.31 kB)
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QM9.zip (91.92 kB)
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OE62_GW5000.zip (3.83 MB)
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QM7-X.zip (70.57 kB)
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Version 2 2021-03-17, 10:47
Version 1 2021-03-13, 12:14
dataset
posted on 2021-03-17, 10:47 authored by Julia WestermayrJulia Westermayr, Reinhard MaurerData related to figures for publication
Funding
Deep-learning-enhanced simulation of plasmonic CO2 catalysis
FWF Austrian Science Fund
Find out more...Computational prediction of hot-electron chemistry: Towards electronic control of catalysis
UK Research and Innovation
Find out more...Proposal for a Tier 2 Centre - HPC Midlands Plus
Engineering and Physical Sciences Research Council
Find out more...History
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Orbital EnergiesOrbital Energy Gapsquantum chemistry calculation resultsmachine Learning Methods Enable Predictive ModelingNeural Network PredictionG0W0 approximationDensity Functional Theory ApproachSpectroscopic chemical characterizationDeep Learning Applicationsphotoemission dataQuantum Chemistry
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