Scheiner and Zierkiewicz, however, have been studying apical carbon atoms in propellane and pyramidane molecules, where the bonding situation is rather different. Along with Mariusz Michalczyk, also ...

Correlated electronic structure calculations enable an accurate prediction of the physicochemical properties of complex molecular systems; however, the scale of these calculations is limited by their ...

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 ...

KEYWORDS: Platinum Dhalides, Mulliken Population Analysis, sd-Hybridization, Molecular Orbital Diagram JOURNAL NAME: Open Journal of Applied Sciences, Vol.15 No.1, January 30, 2025 ...

Herein, SUMO-LUMO inversion (SLI) radicals 2a–2c were designed by the combination of the tris(2,4,6-trichlorophenyl)methyl (TTM) radical and pyridinium derivatives (electron-withdrawing groups) for ...

Hi everyone, I'm currently working on visualizing 4-component SCF molecular orbitals. I've attempted using both molden and cube file formats, but both seem to require real numbers. Converting compl ...

A team of computational scientists at the Department of Energy’s Oak Ridge National Laboratory has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral ...

Spread the loveIntroduction In chemistry, understanding the stability and bonding strength of molecules is crucial for predicting their behavior and properties. One important factor that affects the ...

In this paper, the quantum chemical calculation was applied to obtain the effects of DMP-30 contents on the molecular orbital energy level distribution of anhydride cured epoxy resin. When the ...