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1 article(s) from Chakraborty, Sabyasachi

Hetero-polycyclic aromatic systems: A data-driven investigation of structure–property relationships

Sabyasachi Chakraborty,
Eduardo Mayo Yanes and
Renana Gershoni-Poranne

Beilstein J. Org. Chem. 2024, 20, 1817–1830, doi:10.3762/bjoc.20.160

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Graphical Abstract

Figure 1: A) The building blocks used in the COMPAS-2 datasets. B) Possible annulation types formed when comb...

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Figure 2: Roadmap of the work described in this article. Three main criteria are defined in increasing struct...

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Figure 3: Comparison between COMPAS-1 (blue) and COMPAS-2 (purple). A) Principal Moments of Inertia shape dis...

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Figure 4: Distributions of electronic properties of the dataset. KDE plots of HOMO, LUMO, Gap, AIP, and AEA c...

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Figure 5: KDE distributions of the HOMO, LUMO, and Gap separated and colored by the longest L for: A) all 9-r...

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Figure 6: Distributions of molecular properties for 4n and (4n + 2) π-electron count systems, divided by the ...

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Figure 7: Stacked histograms showing the prevalence of the different heteroatoms across different areas of th...

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Figure 8: Distributions of electronic properties of the dataset. KDE plots of A) HOMO, B) LUMO, C) Gap, D) AI...

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Figure 9: A) Scatter plot of the HOMO (x-axis) and LUMO (y-axis) values of the molecules in COMPAS-2. In each...

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Figure 10: The effect of multiple heterocycles of a certain type on the A) HOMO, B) LUMO, and C) Gap. For all ...

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Published 31 Jul 2024

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