Three microporous metal–organic frameworks assembled from dodecanuclear {NiII6LnIII6} subunits: synthesis, structure, gas adsorption and magnetism

2018 ◽  
Vol 47 (43) ◽  
pp. 15344-15352 ◽  
Author(s):  
Dan-Dan Feng ◽  
Hui-Ming Dong ◽  
Zheng-Yu Liu ◽  
Xiao-Jun Zhao ◽  
En-Cui Yang
Keyword(s):  
Magnetocaloric Effect ◽  
Magnetic Relaxation ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Uptake ◽  
Slow Magnetic Relaxation ◽  
Metal Organic

Three microporous MOFs with two different orientated {NiIILnIII}6 subunits exhibit high LnIII-independent gas uptake and absorption selectivity for CO2 as well as LnIII-dominated slow magnetic relaxation and a magnetic cryogenic magnetocaloric effect.

Magnetocaloric Effect and Slow Magnetic Relaxation on Two-Dimensional Layered 3d-4f Cluster-Based Metal–Organic Frameworks

2020 ◽  
Vol 20 (6) ◽  
pp. 4005-4012 ◽  
Author(s):  
Jia-Jia Yin ◽  
Tian-Qi Lu ◽  
Cheng Chen ◽  
Gui-Lin Zhuang ◽  
Jun Zheng ◽  
...  
Keyword(s):  
Magnetocaloric Effect ◽  
Magnetic Relaxation ◽  
Metal Organic Frameworks ◽  
Two Dimensional ◽  
Slow Magnetic Relaxation ◽  
Metal Organic

Modulating the Architectures of Cobalt Metal–Organic Frameworks to Fine-tune Slow Magnetic Relaxation Behaviors

2021 ◽  
Vol 21 (10) ◽  
pp. 5678-5686
Author(s):  
Jing-hua Han ◽  
Bing-qian Hu ◽  
Tangming Li ◽  
Hao Liang ◽  
Fan Yu ◽  
...  
Keyword(s):  
Magnetic Relaxation ◽  
Metal Organic Frameworks ◽  
Cobalt Metal ◽  
Slow Magnetic Relaxation ◽  
Metal Organic ◽  
Fine Tune

Robust lanthanide metal–organic frameworks with “all-in-one” multifunction: efficient gas adsorption and separation, tunable light emission and luminescence sensing

2021 ◽  
Author(s):  
Bo Li ◽  
Jian-Peng Dong ◽  
Zhe Zhou ◽  
Rui Wang ◽  
Li-Ya Wang ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Light Emission ◽  
Metal Organic Frameworks ◽  
Gas Uptake ◽  
Metal Organic ◽  
Lanthanide Metal

A robust lanthanide MOF platform displays all-in-one multifunction, including excellent gas uptake and separation, tunable light emission and efficient luminescence sensing.

Luminescence and slow magnetic relaxation of isostructural 2D lanthanide metal–organic frameworks derived from both nicotinate N-oxide and glutarate

RSC Advances ◽  
2015 ◽  
Vol 5 (113) ◽  
pp. 92980-92987 ◽  
Author(s):  
Cai-Ming Liu ◽  
De-Qing Zhang ◽  
Xiang Hao ◽  
Dao-Ben Zhu
Keyword(s):  
Coordination Polymers ◽  
Magnetic Relaxation ◽  
Metal Organic Frameworks ◽  
Lanthanide Ions ◽  
Lanthanide Coordination Polymers ◽  
Slow Magnetic Relaxation ◽  
Metal Organic ◽  
Lanthanide Metal

The isostructural 2D lanthanide coordination polymers may exhibit either luminescence or slow magnetic relaxation, depending on the lanthanide ions.

Two Isostructural Metal–Organic Frameworks Directed by the Different Center Metal Ions, Exhibiting the Ferrimagnetic Behavior and Slow Magnetic Relaxation

2016 ◽  
Vol 55 (13) ◽  
pp. 6592-6596 ◽  
Author(s):  
Yun-Long Wu ◽  
Fu-Sheng Guo ◽  
Guo-Ping Yang ◽  
Lu Wang ◽  
Jun-Cheng Jin ◽  
...  
Keyword(s):  
Metal Ions ◽  
Magnetic Relaxation ◽  
Metal Organic Frameworks ◽  
Slow Magnetic Relaxation ◽  
Metal Organic

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

Predictive Acid Gas Adsorption in Rare Earth DOBDC Metal–Organic Frameworks via Complementary Cluster and Periodic Structure Models

2020 ◽  
Vol 124 (49) ◽  
pp. 26801-26813
Author(s):  
Dayton J. Vogel ◽  
Zachary R. Lee ◽  
Caitlin A. Hanson ◽  
Susan E. Henkelis ◽  
Caris M. Smith ◽  
...  
Keyword(s):  
Rare Earth ◽  
Periodic Structure ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Acid Gas ◽  
Metal Organic

scholarly journals Non-Interpenetrated Metal–Organic Frameworks Based on Copper(II) Paddlewheel and Oligoparaxylene-Isophthalate Linkers: Synthesis, Structure, and Gas Adsorption

2016 ◽  
Vol 138 (10) ◽  
pp. 3371-3381 ◽  
Author(s):  
Yong Yan ◽  
Michal Juríček ◽  
François-Xavier Coudert ◽  
Nicolaas A. Vermeulen ◽  
Sergio Grunder ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic
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