The presence of an excessive concentration of CO2 in the atmosphere needs to be curbed
with suitable measures including the reduction of CO2 emissions at stationary point sources …

This Review focuses on research oriented toward elucidation of the various aspects that
determine adsorption of CO2 in metal–organic frameworks and its separation from gas …

Owing to their three dimensionality and high porosity, metal-organic frameworks (MOFs)
have attracted the attention of scientists especially chemists and material engineers. The …

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

Under the impetus of some breakthrough studies, 1− 6 associated research on metal−
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …

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

Excessive CO 2 emission is the main cause of global greenhouse effect. Separating CO 2
from relevant sources such as flue gas, natural gas, and syngas may reduce emissions …

Using a bis-triazolate ligand and tetrahedral Zn (II) ion, we synthesized a flexible porous
coordination polymer functionalized with pairs of uncoordinated triazolate N-donors that can …

Metal organic frameworks (MOFs) are extended structures composed of a network of organic
ligands and metal ions or clusters connected to each other via coordination bonds. The …

Using van der Waals-corrected density functional theory and a local chemical bond analysis,
we study and explain trends in the binding between CO2 and open-metal coordination sites …