QMForge [27] provides a GUI for various electronic structure analyses such as Frenking's charge decomposition analysis [28] and Mulliken or C-squared analyses on user-defined molecular fragments.
Considering the utilization of rGO in electronic applications, analyses of their voltage-dependent electronic transport characteristics are clearly essential.
The relationships between the defect structure, elastic properties, and mechanical response for the C15 phases are discussed using a combination of atomic size arguments and electronic structure analyses.
The electronic structure analyses show that the intermolecule bonding and antibonding states of C6O6 have important roles on the battery reaction mechanism.
NBO-aided electronic structure analyses performed for the eight conformers representing minima in the potential energy surface of -S-anabasine indicate that both steric and electrostatic factors are determinant in the conformational distribution of the sample in gas phase.
While commonly-used empirical criteria do not indicate enhanced ductility in the carbide alloys, calculated stress/strain curves along known slip systems, supported by electronic structure analyses, indicate ductile behavior for VMoC.
Based on electronic structure analyses, the high catalytic activity of this system is attributed to the charge transfer and the orbital hybridization between the adsorbates and the Ru atom.
DFT calculations and electronic structure analyses further reveal that the presence of hybridizations between Ag 5s, 4d orbitals and N p-electrons is responsible for increment in B and C44; furthermore, the appearance of additional Ag eg states contributes to the improved toughness.
