Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry

2013 ◽  
Vol 1 (1) ◽  
pp. 95-100 ◽  
Author(s):  
Christopher H. Hendon ◽  
Davide Tiana ◽  
Thomas P. Vaid ◽  
Aron Walsh
Keyword(s):  
Computational Chemistry ◽  
Electronic Properties ◽  
Metal Organic Frameworks ◽  
Metal Organic

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

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.

Application of computational chemistry for adsorption studies on metal–organic frameworks used for carbon capture

2019 ◽  
Vol 5 (2) ◽  
Author(s):  
A. Annam Renita ◽  
V. Sivasubramanian
Keyword(s):  
Computational Chemistry ◽  
Adsorption Isotherms ◽  
Carbon Capture ◽  
Metal Organic Frameworks ◽  
Type I ◽  
Adsorption Model ◽  
Adsorption Studies ◽  
Electrostatic Charges ◽  
Metal Organic ◽  
Pseudo Second Order

Abstract Computational chemistry is invaluable in calculating macroscopic and microscopic details of systems application in chemical industries which are involved in carbon capture through precombustion, post-combustion and oxy combustion technologies. This review discusses the role of computational chemistry for adsorption studies of metal–organic frameworks (MOFs) which can be utilized for carbon capture. Principles of quantum mechanics–molecular mechanics are used to devise the electrostatic charges and isotherm parameters on the MOFs. MOFs for carbon capture which can be compatible and which can withstand the severity in chemical industries can be effectively studied using grand canonical Monte Carlo simulation by selecting appropriate force fields. Since flue gases contain a host of other gases in addition to oxides of carbon, capture by MOFs has to be carefully modelled and the software useful for this study are mentioned in this review. The simulated adsorption isotherms should be compared with experimental adsorption isotherms to validate the study. The adsorption model for carbon dioxide adsorption on MOFs is generally reported to be type I reversible isotherm and the kinetics is in good agreement with pseudo-second-order kinetics. Graphical Abstract: Graphical Abstract

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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