In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

Aromaticity is a central chemical concept widely used in modern chemistry for the
interpretation of molecular structure, stability, reactivity, and magnetic properties of many …

We introduce a new electronic aromaticity index, AV1245, consisting of an average of the 4-
center multicenter indices (MCI) along the ring that keeps a positional relationship of 1, 2, 4 …

Large conjugated rings with persistent currents are novel promising structures in molecular‐
scale electronics. A six‐porphyrin nanoring structure that allegedly sustained an aromatic …

The role of aromaticity in porphyrinoids is a current subject of debate due to the intricate
structure of these macrocycles, which can adopt Hückel, Möbius and even figure-eight …

This study delves into the magnetic response of core electrons and their influence on the
global magnetic response of planar and three-dimensional systems containing heavy …

This study explores the aromaticity of doubly [5] helicene-bridged (1, 4) cyclophane and
triply [5] helicene-bridged (1, 3, 5) cyclophane via calculations of the magnetic response and …

We analyze the chemical bonding in graphene using a fragmental approach, the adaptive
natural density partitioning method, electron sharing indices, and nucleus-independent …

The density functional theory (DFT) simulations are performed to study the sensitivity and
selectivity of a novel (star shape) boron nitride two-dimensional covalent organic framework …

Two of the most popular rules to characterize the aromaticity of molecules are those due to
Hückel and Baird, which govern the aromaticity of singlet and triplet states. In this work, we …