The recently synthesized Möbius carbon nanobelts (CNBs) have gained attention owing to their unique π-conjugation topology, which results in distinctive electronic properties with both fundamental and ...

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 disagreements between calculations of the benzene energy states by the method of antisymmetric molecular orbitals (A.S.M.O.) and by the augmented valence-bond theory given in previous papers ...

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 ...

The method is based on a Hamiltonian including electron interaction. The total wave function for the perturbed molecule is written as a linear combination of approximate self-consistent molecular ...

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 ...

mbfo: A program for Maximum Bonding Fragment Orbital (MBFO) analysis A useful tool for analyzing the chemical interactions between any two fragments of a molecule on the basis of a standard DFT or ...

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 ...

Molecular Orbital PACkage. Contribute to openmopac/mopac development by creating an account on GitHub.