Singlet fission is a photophysical reaction in which a singlet excited electronic state splits
into two spin-triplet states. Singlet fission was discovered more than 50 years ago, but the …

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 …

This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …

The broken symmetry (BS) concept is an extremely useful tool for the prediction of exchange
coupling constants in molecules with interacting paramagnetic centers. An analysis of the …

The electronic structure of a family of bis (imino) pyridine iron dihalide, monohalide, and
neutral ligand compounds has been investigated by spectroscopic and computational …

The feasibility conditions of singlet fission on the excitation energy differences are revealed
as functions of the multiple diradical characters yi [defined by the occupation numbers of the …

Monometallic Ni (II) and Co (II) complexes with large magnetic anisotropy are studied using
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …

A multireference configuration interaction (MR-CI) based method (S pectroscopy OR iented
CI, SORCI) is proposed to calculate energy differences between several electronic states of …

We assess the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density
functional scheme applied to the perovskite family La MO 3 (M= Sc–Cu) and discuss the role …