scholarly journals Structural modulation of the photophysical and electronic properties of pyrene-based 3D metal–organic frameworks derived from s-block metals

CrystEngComm ◽  
2021 ◽  
Vol 23 (1) ◽  
pp. 82-90
Author(s):  
Christopher N. Coleman ◽  
Patrick C. Tapping ◽  
Michael T. Huxley ◽  
Tak W. Kee ◽  
David M. Huang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Charge Delocalization ◽  
Metal Organic ◽  
Structural Modulation ◽  
And Migration

Materials in which charge delocalization and migration can be tuned are critical for electronic applications.

scholarly journals Frontispiz: Heterometallic Actinide‐Containing Photoresponsive Metal‐Organic Frameworks: Dynamic and Static Tuning of Electronic Properties

2021 ◽  
Vol 133 (15) ◽  
Author(s):  
Corey R. Martin ◽  
Gabrielle A. Leith ◽  
Preecha Kittikhunnatham ◽  
Kyoung Chul Park ◽  
Otega A. Ejegbavwo ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Metal Organic

Theoretical prediction of thermal and electronic properties of metal-organic frameworks

2019 ◽  
Vol 80 ◽  
pp. 136-151 ◽  
Author(s):  
Harmeet Kaur ◽  
Shashank Sundriyal ◽  
Virendra Kumar ◽  
Amit L. Sharma ◽  
Ki-Hyun Kim ◽  
...  
Keyword(s):  
Theoretical Prediction ◽  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Metal Organic

Thermodynamics and Electronic Properties of Heterometallic Multinuclear Actinide-Containing Metal–Organic Frameworks with “Structural Memory”

2019 ◽  
Vol 141 (29) ◽  
pp. 11628-11640 ◽  
Author(s):  
Otega A. Ejegbavwo ◽  
Corey R. Martin ◽  
Oyindamola A. Olorunfemi ◽  
Gabrielle A. Leith ◽  
Richard T. Ly ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Structural Memory

Structures and electronic properties of metal organic frameworks: DFT and ab initio FMO calculations for model systems

2014 ◽  
Vol 612 ◽  
pp. 295-301 ◽  
Author(s):  
Takuya Sugimoto ◽  
Tatsuroh Mizushima ◽  
Akisumi Okamoto ◽  
Noriyuki Kurita
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Model Systems ◽  
Metal Organic

Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalization in Metal–Organic Frameworks

2018 ◽  
Vol 140 (21) ◽  
pp. 6622-6630 ◽  
Author(s):  
Carol Hua ◽  
Patrick W. Doheny ◽  
Bowen Ding ◽  
Bun Chan ◽  
Michelle Yu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Metal Organic Frameworks ◽  
Charge Delocalization ◽  
Intervalence Charge Transfer ◽  
Metal Organic

scholarly journals Structure and electronic properties of rare earth DOBDC metal–organic-frameworks

2019 ◽  
Vol 21 (41) ◽  
pp. 23085-23093 ◽  
Author(s):  
Dayton J. Vogel ◽  
Dorina F. Sava Gallis ◽  
Tina M. Nenoff ◽  
Jessica M. Rimsza
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Electronic Properties ◽  
Rare Earth Metal ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Earth Metal ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Organic

Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.

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