The cross-entropy terms in the variational principles, which give rise to the stockholder partition of the molecular electron distributions, are interpreted as effective entropy "penalty" terms, which generate the localized (single-cusped) electron distributions in bonded atoms.
Two types of aspherical-atom refinements were performed: in invariom refinement (Dittrich et al., 2005 ▶, 2006 ▶, 2013 ▶) the molecular electron-density distribution is reconstructed from Hansen/Coppens' multipole-model parameter values (Hansen & Coppens, 1978 ▶) as tabulated in the generalized invariom database (Dittrich et al., 2013 ▶).
Theoretical (DFT calculations) and experimental studies were carried out to obtain information on conformation, electronic structure, electron distribution, dipolar moment, and molecular nonlinearity response of the push-pull bithiophene derivatives.
Corresponding orbital electron distribution and molecular geometry configurations of the compounds were predicted by density functional theory (DFT).
Based on the model analysis, the factors mainly influencing LC are the lowest unoccupied molecular orbital (LUMO) energy, dipole, electrostatic energy and electronic energy, which are related to the electronic energy level, electron distribution and interaction of electrons in molecules.
The molecular ground-state density ρ and the promolecular electron distribution ρ0, representing the "frozen" free-atom density components in positions of AIM, and the associated one-electron probability distributions p = ρ/N and p0 = ρ0/N0, are used to diagnose the effects due to the chemical bonds in molecular systems.
The atom-based simple stochastic scheme defined in the original ToMoCoMD 2D-MDs [18, 39, 43] describes changes in the electron distribution over time throughout the molecular backbone.
Molecular-orbital calculations of the three dyes suggest that the electron distribution moves from the aniline derivative to the cyanoacrylic acid moiety.
Penczek, P. A. Resolution measures in molecular electron microscopy.
