Felipe A. Bulat

TL;DR: This work describes a procedure for performing quantitative analyses of fields f(r) on molecular surfaces, including statistical quantities and locating and evaluating their local extrema, based on the very popular representation of a surface as collection of polygons.

TL;DR: In this paper, the formation and observed properties of noncovalent complexes can be fully explained in terms of electrostatics/polarization plus dispersion as the driving forces; this straightforward interpretation is based largely upon physical observables, including electrostatic potentials, geometries, interaction energies and electric fields.

TL;DR: The average local ionization energy (I(r) as discussed by the authors is the energy necessary to remove an electron from the point r in the space of a system, i.e., the energy required to remove the least tightly-held electrons.

TL;DR: A comparison of regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented in this paper, where the atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis set-based Condensation scheme and the reliability of the produced reactivity trends is compared.

TL;DR: A modified functional incorporating a regularizing smoothness measure of the OEP provides a condition on balanced basis sets for the potential, as well as a method to determine the most appropriate OEP and energy from calculations performed with any finite basis set.