Reducing anthropogenic CO2 emission and lowering the concentration of greenhouse
gases in the atmosphere has quickly become one of the most urgent environmental issues …

The phenomenon of single-molecule magnetism was established in the early 1990s with the
cluster [Mn 12 O 12 (AcO) 16 (H 2 O) 4]. Since then, a large number of compounds …

The ligand functionalization effect on the CO2/CH4 separation performance of the MOF type
UiO-66 (Zr) was explored computationally. The–SO3H and–CO2H functionalized forms …

This work performs a systematic computational study toward a molecular understanding of
the separation characteristics of metal− organic frameworks (MOFs), for which the …

In 1967 Pederson reported the synthesis of macrocyclic crown ethers and their ability to
selectively bind alkali and alkaline earth ions, 1, 2 and since then supramolecular …

A series of mononuclear lanthanide complexes with chiral Schiff base ligands [Ln (FTA)
3L][Ln= Dy (1), Sm (2), Eu (3), Gd (4), and Tb (5), L=(S, S)-2, 2′-Bis (4-benzyl-2-oxazoline)] …

Polynuclear coordination clusters have become of particular interest in recent times as a
result of their relevance to bioinorganic chemistry and to the special area of molecule-based …

A brief survey is provided of single-molecule magnets (SMMs), or molecular nanomagnets.
The [Mn12O12 (O2CR) 16 (H2O) 4](Mn12; R= various) family of SMMs continues to be the …

In this work a systematic computational study was performed to investigate the effects of
organic linker, pore size and topology, and the electrostatic fields on the adsorption and …

In this work, a computational study was performed on the adsorption separation of CO2 from
flue gases (mixtures of CO2/N2/O2) in Cu‐BTC metal‐organic framework (MOF) to …