We investigate the relationships between electron-density and electronic-energy errors
produced by modern exchange-correlation density-functional approximations belonging to …

Halogen bonding, a noncovalent interaction between a halogen atom and a nucleophilic
site, is receiving a growing attention in the chemical community stimulating a large number …

Herein, we discuss three methods to partition the total molecular energy into additive atomic
contributions within the framework of Bader's atoms‐in‐molecules theory and in the …

In this paper, we assess the ability of various intrinsic molecular and atomic descriptors,
grounded in the conceptual density functional theory and the quantum theory of atoms-in …

One challenge in chemistry is the plethora of often disparate models for rationalizing the
electronic structure of molecules. Chemical concepts abound, but their connections are often …

The construction of a novel protein force field called FFLUX, which uses topological atoms,
is founded on high-rank and fully polarizable multipolar electrostatics. The machine learning …

The kinetic energy is the center of a controversy between two opposite points of view about
its role in the formation of a chemical bond. One school states that a lowering of the kinetic …

In this proof‐of‐concept paper, we show how exchange‐correlation effects can be simply
recovered for interatomic energies within the interacting quantum atoms decomposition …

In this paper, we investigate the reaction mechanism for the synthesis of new functionalized
chiral hydroxyamides theoretically, using a concerted density functional theory (DFT) …

We discuss two main approaches to decompose the Møller–Plesset perturbation theory
molecular energies into atomic contributions within the interacting quantum atoms (IQA) …