Following the pioneering investigations of Bader on the topology of molecular electron
density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) …

We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

The computer simulation of condensed systems is a challenging task. While electronic
structure methods like density-functional theory (DFT) usually provide a good compromise …

This work offers a comprehensive and fresh perspective on the bonding evolution theory
(BET) framework, originally proposed by Silvi and collaborators [X. Krokidis, S. Noury and B …

Atomistic simulation of chemical systems is currently limited by the elementary description of
electrostatics that atomic point-charges offer. Unfortunately, a model of one point-charge for …

Exploring the nature of anion–π bonding by means of the Quantum Theory of Atoms in
Molecules (QTAIM) and an energy decomposition scheme on the basis of Interacting …

Summary Quantum Theory of Atoms in Molecule (QTAIM) started off as a theory of energy
partitioning, interpreting a chemical bond as a result of mononuclear parts interacting with …

In the present account we investigate a theoretical link between the bond length, electron
sharing, and bond energy within the context of quantum chemical topology theories. The …

Probing the electron density transfers during a chemical reaction can provide important
insights, making possible to understand and control chemical reactions. This aim has …

In this frank and thought-provoking account, quantum chemical topology (QCT) is explained
to the novice, leading up highlights of QCT's most recent findings and views. The difference …