Electron density learning of non-covalent systems.

ABSTRACT: Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origin of these interactions, the quantification of their magnitude and their visualization in real-space. The total electron density ρ( r ) represents the simplest yet most comprehensive piece of information available for fully characterizing bonding patterns and non-covalent interactions. The charge density of a molecule can be computed by solving the Schrödinger equation, but this approach becomes rapidly demanding if the electron density has to be evaluated for thousands of different molecules or very large chemical sy

SUBMITTER: Fabrizio A 

PROVIDER: S-EPMC6991182 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature