More information: Daniil A. Boiko et al, Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs, Nature Machine Intelligence (2025).

The interpretation of experimental electron momentum distributions (EMDs) of ethanol, one of the simplest molecules having conformers, has confused researchers for years. High-level calculations of ...

By focusing on the HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), HOMO-1, and LUMO+1 orbitals, ESIN can identify key molecular features that influence PLQY ...

The degradation of the insulation performance of cross-linked polyethylene (XLPE) during thermal oxidative aging is a crucial factor affecting the safe operation of cables. Investigating the influence ...

When importing .chk files into the software, the Orbitals toolbar fails to open automatically, which is a critical feature for visualizing molecular orbitals. As a result, the molecular orbitals are ...

Scaled-up molecular electrode for power to fuel. a, Photograph of MEA electrolyser at 4, 20 and 81 cm2 , from left to right. b, FE and single-pass carbon efficiency of CO2 to CH4 on 81 cm2 DAT ...

"BESSY II: Molecular orbitals determine stability." ScienceDaily. ScienceDaily, 7 February 2024. <www.sciencedaily.com / releases / 2024 / 02 / 240207120406.htm>.

Molecular geometry of the trans- and cis-isomers fumarate and maleate (above, left to right) together with their hydrogenated molecule, succinate−dianions (below) . Carboxylic acid dianions ...

The bond order for O2 is 3, indicating a strong, stable bond. Conclusion By following these simple steps, you can calculate bond order using a molecular orbital diagram and gain a better understanding ...

54. Bazigou E, Wilson JT, Moore JE. Primary and secondary lymphatic valve development: molecular, functional and mechanical insights.Microvasc Res. 2014; 96:38–45. doi: 10.1016/j.mvr.2014.07.008 ...