TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

A review of computational studies of magnetically induced current density susceptibilities in
molecules and their relation to experiments is presented. The history of the investigation of …

The occurrence of aromaticity in organic molecules is widely accepted, but its occurrence in
purely metallic systems is less widespread. Molecules comprising only metal atoms (M) are …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

Aromaticity is one of the most widely applied concepts within chemistry. It plays a major role
in the rationalization of a range of chemical properties in the electronic ground state, despite …

We give an overview of the molecular response to an external magnetic field perturbing
quantum mechanical systems. We present state-of-the-art methods for calculating …

An overview of applications of the recently developed gauge including magnetically induced
current method (GIMIC) is presented. The GIMIC method is used to obtain magnetically …

The antiaromatic character of benzene in its first ππ* excited triplet state (T1) was deduced
more than four decades ago by Baird using perturbation molecular orbital (PMO) theory [J …

Abstract The [n] cycloparaphenylenes ([n] CPPs)—n para-linked phenylenes that form a
closed-loop—have attracted substantial attention due to their unique cyclic structure and …

Meta-generalized gradient approximations (meta-GGAs) and local hybrid functionals
generally depend on the kinetic energy density τ. For magnetic properties, this necessitates …