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 ...

Traditionally explained via frontier molecular orbital theory, these reactions have witnessed a paradigm shift with the introduction of Molecular Electron Density Theory (MEDT).

An analysis of the 'linear combination of atomic orbitals' approximation using the accurate molecular orbital equations shows that it does not lead to equations of the form usually assumed in the semi ...

Meanwhile, the variation of Pd 1 –support orbital hybridizations further amends the LUMO of anchored Pd 1 atoms to enhance Pd 1 –adsorbate interactions for high activity.

Researchers from the University of Science and Technology of China and the Dalian Institute of Chemical Physics innovatively introduced the Frontier Molecular Orbital (FMO) theory into the design ...