The Anti-corrosive Behavior of Benzo-Fused N-Heterocycles: An In‑Silico Study Toward Developing Organic Corrosion Inhibitors

The work provides a computational protocol to predict the anti-corrosive performance of organic molecules through three successive phases of calculations; electron propagator theory (EPT), Monte Carlo (MC) simulations, and density...

∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

The calculation of photoionization cross-sections can play a key role in spectral assignments using modeling and simulation. In this work, we provide formal relationships between pole strengths, which are proportional to the photoionization cross-section, and terms related to the Natural Ionization Orbital model for Delta-SCF calculations. A set of numerical calculations using the developed models is carried out. Pole strength values computed using the two approaches developed for Delta-SCF calculations demonstrate excellent agreement with an electron propagator theory model.

∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

The calculation of photoionization cross-sections can play a key role in spectral assignments using modeling and simulation. In this work, we provide formal relationships between pole strengths, which are proportional to the photoionization cross-section, and terms related to the Natural Ionization Orbital model for Delta-SCF calculations. A set of numerical calculations using the developed models is carried out. Pole strength values computed using the two approaches developed for Delta-SCF calculations demonstrate excellent agreement with an electron propagator theory model.

Polarization propagator theory and the entanglement between MO excitations

The likely quantum entanglement among excitations of MOs is described by using the polarization propagator formalism. Its first application to NMR-J couplings gives new understanding about the way external perturbations are transmitted within molecular systems.