New promising class of anode materials for Ca-ion battery: polyaromatic hydrocarbons

COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons

“…2 In addition to their importance for fundamental studies, PBHs are pervasive in both the natural and man-made environments, and play key roles in multiple areas of research, including the formation of stars, [3][4][5][6] human health, 7 environmental impact, 8 and-more recently-as promising materials for organic electronics. 9 PASs in general, and PBHs in particular, have been used for a variety of electronic and optoelectronic technologies, including field effect transistors, [10][11][12][13][14] solar cells, 15 chemical sensors, 16 anode and cathode materials, [17][18][19][20][21] and anolytes 22 for redox-flow batteries.…”

COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

“…2 In addition to their importance for fundamental studies, PBHs are pervasive in both the natural and man-made environments, and play key roles in multiple areas of research, including the formation of stars, 3-6 human health, 7 environmental impact, 8 andmore recently-as promising materials for organic electronics. 9 PASs in general, and PBHs in particular, have been used for a variety of electronic and optoelectronic technologies, including field effect transistors, [10][11][12][13][14] solar cells, 15 chemical sensors, 16 anode and cathode materials, [17][18][19][20][21] and anolytes 22 for redox-flow batteries. Thanks to the decades of intensive computational and experimental research into PBHs, a great deal has already been discovered about them (e.g., edge effects) [23][24][25] and several models have been developed to understand and predict their behavior (e.g., Clar's sextet theory, [26][27][28] the Y-rule, [29][30][31] annellation theory, 32 and our own additivity approach).…”