Conformational Isomerism in the Isoreticular Metal Organic Framework Family: A Force Field Investigation

2008 ◽  
Vol 112 (38) ◽  
pp. 14980-14987 ◽  
Author(s):  
Saeed Amirjalayer ◽  
Rochus Schmid
Keyword(s):  
Force Field ◽  
Metal Organic Framework ◽  
Field Investigation ◽  
Conformational Isomerism ◽  
Metal Organic ◽  
Organic Framework

Conformational isomerism controls collective flexibility in metal–organic framework DUT-8(Ni)

2019 ◽  
Vol 21 (2) ◽  
pp. 674-680 ◽  
Author(s):  
Petko St. Petkov ◽  
Volodymyr Bon ◽  
Claire L. Hobday ◽  
Agnieszka B. Kuc ◽  
Patrick Melix ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Conformational Isomerism ◽  
Conformational Isomers ◽  
Metal Organic ◽  
Organic Framework

The linker orientation in conformational isomers of DUT-8(Ni) determines the flexibility of this metal–organic framework.

Investigating gas sorption in an rht-metal–organic framework with 1,2,3-triazole groups

2017 ◽  
Vol 19 (43) ◽  
pp. 29204-29221 ◽  
Author(s):  
Katherine A. Forrest ◽  
Tony Pham ◽  
Brian Space
Keyword(s):  
Force Field ◽  
Metal Organic Framework ◽  
Sorption Mechanism ◽  
Gas Sorption ◽  
Polarizable Force Field ◽  
Metal Organic ◽  
Organic Framework

Detailed insights into the CO2 and H2 sorption mechanism in an rht-metal–organic framework were obtained through simulations using a classical polarizable force field.

Ab initio parametrized MM3 force field for the metal-organic framework MOF-5

2007 ◽  
Vol 28 (7) ◽  
pp. 1169-1176 ◽  
Author(s):  
Maxim Tafipolsky ◽  
Saeed Amirjalayer ◽  
Rochus Schmid
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Mm3 Force Field ◽  
Organic Framework

Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)

2012 ◽  
Vol 8 (9) ◽  
pp. 3217-3231 ◽  
Author(s):  
L. Vanduyfhuys ◽  
T. Verstraelen ◽  
M. Vandichel ◽  
M. Waroquier ◽  
V. Van Speybroeck
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Flexible Metal ◽  
Organic Framework

A force field for dynamic Cu-BTC metal-organic framework

2010 ◽  
Vol 17 (2) ◽  
pp. 227-234 ◽  
Author(s):  
Lei Zhao ◽  
Qingyuan Yang ◽  
Qintian Ma ◽  
Chongli Zhong ◽  
Jianguo Mi ◽  
...  
Keyword(s):  
Force Field ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Organic Framework

Multifunctional metal–organic framework heterostructures for enhanced cancer therapy

2021 ◽  
Author(s):  
Jintong Liu ◽  
Jing Huang ◽  
Lei Zhang ◽  
Jianping Lei
Keyword(s):  
Cancer Therapy ◽  
General Principle ◽  
Biomedical Applications ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Functional Modulation ◽  
Organic Framework

We review the general principle of the design and functional modulation of nanoscaled MOF heterostructures, and biomedical applications in enhanced therapy.

Magnetic Ordering via Itinerant Ferromagnetism in a Metal-Organic Framework

2020 ◽  
Author(s):  
Jesse Park ◽  
Brianna Collins ◽  
Lucy Darago ◽  
Tomce Runcevski ◽  
Michael Aubrey ◽  
...  
Keyword(s):  
Charge Transport ◽  
Magnetic Order ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Magnetic Ordering ◽  
Double Exchange ◽  
Itinerant Ferromagnetism ◽  
Organic Solids ◽  
Metal Organic ◽  
Organic Framework

<b>Materials that combine magnetic order with other desirable physical attributes offer to revolutionize our energy landscape. Indeed, such materials could find transformative applications in spintronics, quantum sensing, low-density magnets, and gas separations. As a result, efforts to design multifunctional magnetic materials have recently moved beyond traditional solid-state materials to metal–organic solids. Among these, metal–organic frameworks in particular bear structures that offer intrinsic porosity, vast chemical and structural programmability, and tunability of electronic properties. Nevertheless, magnetic order within metal–organic frameworks has generally been limited to low temperatures, owing largely to challenges in creating strong magnetic exchange in extended metal–organic solids. Here, we employ the phenomenon of itinerant ferromagnetism to realize magnetic ordering at <i>T</i><sub>C</sub> = 225 K in a mixed-valence chromium(II/III) triazolate compound, representing the highest ferromagnetic ordering temperature yet observed in a metal–organic framework. The itinerant ferromagnetism is shown to proceed via a double-exchange mechanism, the first such observation in any metal–organic material. Critically, this mechanism results in variable-temperature conductivity with barrierless charge transport below <i>T</i><sub>C</sub> and a large negative magnetoresistance of 23% at 5 K. These observations suggest applications for double-exchange-based coordination solids in the emergent fields of magnetoelectrics and spintronics. Taken together, the insights gleaned from these results are expected to provide a blueprint for the design and synthesis of porous materials with synergistic high-temperature magnetic and charge transport properties. </b>

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