This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …

Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

To design molecular spin qubits and nanomagnets operating at high temperatures, there is
an urgent need to understand the relationship between vibrations and spin relaxation …

Meta-benzoquinodimethane (MBQDM) or m-xylylene provides a model for larger organic
diradicals, the triplet–singlet gap being the key property. In the present work this energy …

The determination of anisotropic magnetic parameters is a task of both experimental and
theoretical interest. The added value of theoretical calculations can be crucial for analyzing …

The stable organic diradicals that exhibit strong intramolecular ferromagnetic exchange
interactions are suitable building blocks for organic magnetic materials (OMMs). Based on …

Some conjugated alternant hydrocarbons, of singlet ground state according to Ovchinnikov's
rule, may exhibit strong polyradical character, despite admitting complete pairing of …

We present a modification of the recently developed Restricted Active Space with n Spin
Flips method (RAS-n SF), which provides significant efficiency advantages. In the RAS-n SF …

It is well-known that not only the orbital ordering but also the choice of the orbitals itself as
the basis may significantly influence the computational efficiency of density-matrix …

In the second part of this Essay, we leave philosophy, and begin by describing Roald's
being trashed by simulation. This leads us to a general sketch of artificial intelligence (AI) …