CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
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 …
determine adsorption of CO2 in metal–organic frameworks and its separation from gas …
High-throughput computational screening of metal–organic frameworks
There is an almost unlimited number of metal–organic frameworks (MOFs). This creates
exciting opportunities but also poses a problem: how do we quickly find the best MOFs for a …
exciting opportunities but also poses a problem: how do we quickly find the best MOFs for a …
Development of computational methodologies for metal–organic frameworks and their application in gas separations
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 …
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …
Recent developments in symmetry‐adapted perturbation theory
K Patkowski - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …
accurate intermolecular interaction energies in terms of physical effects such as …
Opportunities and challenges of MOF-based membranes in gas separations
Gas separation using metal organic framework (MOF) membranes has become an
increasingly important research field over the last years. Several recent studies have shown …
increasingly important research field over the last years. Several recent studies have shown …
Accelerating applications of metal–organic frameworks for gas adsorption and separation by computational screening of materials
T Watanabe, DS Sholl - Langmuir, 2012 - ACS Publications
The selection of metal–organic frameworks (MOFs) for gas adsorption and separation has
become a significant challenge over the past decade because of the large number of new …
become a significant challenge over the past decade because of the large number of new …
A comprehensive set of high-quality point charges for simulations of metal–organic frameworks
Most classical simulations of metal–organic frameworks model electrostatic interactions
using point charges on each atom in the structure. We report atomic point charges derived …
using point charges on each atom in the structure. We report atomic point charges derived …
Adsorption deformation and structural transitions in metal–organic frameworks: from the unit cell to the crystal
Much attention has recently been focused on soft porous crystals, a fascinating subclass of
metal–organic frameworks that behave in a remarkable stimuli-responsive fashion …
metal–organic frameworks that behave in a remarkable stimuli-responsive fashion …
A combined experimental-computational study on the effect of topology on carbon dioxide adsorption in zeolitic imidazolate frameworks
We report CO2 adsorption data for four zeolitic imidazolate frameworks (ZIFs) to 55 bar,
namely ZIF-7, ZIF-11, ZIF-93, and ZIF-94. Modification of synthetic conditions allows access …
namely ZIF-7, ZIF-11, ZIF-93, and ZIF-94. Modification of synthetic conditions allows access …
A pore matching amine-functionalized strategy for efficient CO2 physisorption with low energy penalty
The development of sorbent with low energy penalty and superior capacity is critical and
highly desirable for efficient CO 2 capture from flue gas. However, the tradeoff between …
highly desirable for efficient CO 2 capture from flue gas. However, the tradeoff between …