Metal–organic frameworks (MOFs) are a class of hybrid materials with unique optical and
electronic properties arising from rational self-assembly of the organic linkers and metal …

The present review is concerned with quantum mechanical electronic structure calculations
on metal− organic frameworks (MOFs) to elucidate their properties and functionalities. There …

We perform density functional theory calculations on a recently synthesized metal–organic
framework (MOF) with a perovskite-like topology ABX3, ie,[CH3CH2NH3] Mn (HCOO) 3, and …

Metal–organic frameworks (MOFs) are crystalline nanoporous materials comprised of
organic electron donors linked to metal ions by strong coordination bonds. Applications such …

This chapter introduces the Hubbard model and its applicability as a corrective tool for
accurate modeling of the electronic properties of various classes of systems. The attainment …

We report here a new class of ammonium metal–formate frameworks of [NH2NH3][M
(HCOO) 3](M= Mn2+, Zn2+, Co2+ and Mg2+) incorporating hydrazinium as the cationic …

Inorganic–organic hybrid molecular multiferroic and magnetoelectric materials, similar to
multiferroic oxide compounds, have recently attracted increasing attention because they …

We present three Mg–formate frameworks, incorporating three different
ammoniums:[NH4][Mg (HCOO) 3](1),[CH3CH2NH3][Mg (HCOO) 3](2) and [NH3 (CH2) …

Abstract 2D and layered electronic materials characterized by a kagome lattice, whose
valence band structure includes two Dirac bands and one flat band, can host a wide range …

A Cu‐based organic–inorganic perovskite framework exhibits high‐temperature
ferroelectricity with strong magnetoelectric effects. Both electric field control of magnetization …