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1

Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents

Bobbitt, N. Scott, Mendonca, Matthew L., Howarth, Ashlee J., Islamoglu, Timur, Hupp, Joseph T., Farha, Omar K., Snurr, Randall Q.

Journal:

Chemical Society Reviews

Year:

2017

Language:

english

File:

PDF, 6.96 MB

english, 2017

2

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks

Getman, Rachel B., Bae, Youn-Sang, Wilmer, Christopher E., Snurr, Randall Q.

Journal:

Chemical Reviews

Year:

2012

Language:

english

File:

PDF, 973 KB

english, 2012

3

Evaluation of the BET Method for Determining Surface Areas of MOFs and Zeolites that Contain Ultra-Micropores

Bae, Youn-Sang, Yazaydın, A. Özgür, Snurr, Randall Q.

Journal:

Year:

2010

Language:

english

File:

PDF, 4.74 MB

english, 2010

4

Applicability of the BET Method for Determining Surface Areas of Microporous Metal−Organic Frameworks

Walton, Krista S., Snurr, Randall Q.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 338 KB

english, 2007

5

Self-Diffusion of Chain Molecules in the Metal–Organic Framework IRMOF-1: Simulation and Experiment

Ford, Denise C., Dubbeldam, David, Snurr, Randall Q., Künzel, Volker, Wehring, Markus, Stallmach, Frank, Kärger, Jörg, Müller, Ulrich

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 2.06 MB

english, 2012

6

A facile synthesis of UiO-66, UiO-67 and their derivatives

Katz, Michael J., Brown, Zachary J., Colón, Yamil J., Siu, Paul W., Scheidt, Karl A., Snurr, Randall Q., Hupp, Joseph T., Farha, Omar K.

Journal:

Chemical Communications

Year:

2013

Language:

english

File:

PDF, 2.15 MB

english, 2013

7

High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage at Cryogenic Temperature

Bobbitt, Nathaniel Scott, Chen, Jiayi, Snurr, Randall Q.

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 18.57 MB

english, 2016

8

Computational Study of Water Adsorption in the Hydrophobic Metal-Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations

Zhang, Hongda, Snurr, Randall Q.

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.14 MB

english, 2017

9

Catalytic Descriptors and Electronic Properties of Single-Site Catalysts for Ethene Dimerization to 1-Butene

Pellizzeri, Steven, Barona, Melissa, Bernales, Varinia, Miró, Pere, Liao, Peilin, Gagliardi, Laura, Snurr, Randall Q., Getman, Rachel B.

Journal:

Catalysis Today

Year:

2018

Language:

english

File:

PDF, 1.43 MB

english, 2018

10

Editorial overview: Frontiers of chemical engineering: Molecular modeling

Pfaendtner, Jim, Snurr, Randall Q, Van Speybroeck, Veronique

Journal:

Current Opinion in Chemical Engineering

Year:

2019

Language:

english

File:

PDF, 160 KB

english, 2019

11

Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites

Gopalan, Arun, Bucior, Benjamin J., Bobbitt, N. Scott, Snurr, Randall Q.

Journal:

Molecular Physics

Year:

2019

Language:

english

File:

PDF, 27.85 MB

english, 2019

12

Computational Screening of MOF-Supported Single-Atom Transition Metal Catalysts for the Gas-Phase Hydrolysis of Nerve Agents

Mendonca, Matthew L., Snurr, Randall Q.

Journal:

Year:

2019

File:

PDF, 5.02 MB

2019

13

Isothermal Titration Calorimetry to Explore the Parameter Space of Organophosphorus Agrochemical Adsorption in MOFs

Drout, Riki J., Kato, Satoshi, Chen, Haoyuan, Son, Florencia A., Otake, Ken-ichi, Islamoglu, Timur, Snurr, Randall Q., Farha, Omar K.

Journal:

Journal of the American Chemical Society

Year:

2020

File:

PDF, 2.42 MB

2020

14

Multiscale modeling of transport and residence times in nanostructured membranes

Simón E. Albo, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Year:

2006

Language:

english

File:

PDF, 253 KB

english, 2006

15

Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture

Prof. Youn-Sang Bae, Prof. Randall Q. Snurr

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

16

Construction and characterization of a particle-based thrust damping system

Binoy M. Shah, Davy Pillet, Xian-Ming Bai, Leon M. Keer, Q. Jane Wang, Randall Q. Snurr

Journal:

Journal of Sound and Vibration

Year:

2009

Language:

english

File:

PDF, 782 KB

english, 2009

17

De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities

Farha, Omar K., Özgür Yazaydın, A., Eryazici, Ibrahim, Malliakas, Christos D., Hauser, Brad G., Kanatzidis, Mercouri G., Nguyen, SonBinh T., Snurr, Randall Q., Hupp, Joseph T.

Journal:

Nature Chemistry

Year:

2010

Language:

english

File:

PDF, 2.49 MB

english, 2010

18

Nanoporous Carbohydrate Metal–Organic Frameworks

Forgan, Ross S., Smaldone, Ronald A., Gassensmith, Jeremiah J., Furukawa, Hiroyasu, Cordes, David B., Li, Qiaowei, Wilmer, Christopher E., Botros, Youssry Y., Snurr, Randall Q., Slawin, Alexandra M. Z

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 831 KB

english, 2012

19

A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals

Yu, Decai, Yazaydin, A. Ozgur, Lane, Joseph R., Dietzel, Pascal D. C., Snurr, Randall Q.

Journal:

Chemical Science

Year:

2013

Language:

english

File:

PDF, 989 KB

english, 2013

20

High xenon/krypton selectivity in a metal-organic framework with small pores and strong adsorption sites

Bae, Youn-Sang, Hauser, Brad G., Colón, Yamil J., Hupp, Joseph T., Farha, Omar K., Snurr, Randall Q.

Journal:

Microporous and Mesoporous Materials

Year:

2013

Language:

english

File:

PDF, 553 KB

english, 2013

21

Water adsorption in UiO-66: the importance of defects

Ghosh, Pritha, Colón, Yamil J., Snurr, Randall Q.

Journal:

Chemical Communications

Year:

2014

Language:

english

File:

PDF, 697 KB

english, 2014

22

Isoreticular Series of (3,24)-Connected Metal–Organic Frameworks: Facile Synthesis and High Methane Uptake Properties

Barin, Gokhan, Krungleviciute, Vaiva, Gomez-Gualdron, Diego A., Sarjeant, Amy A., Snurr, Randall Q., Hupp, Joseph T., Yildirim, Taner, Farha, Omar K.

Journal:

Chemistry of Materials

Year:

2014

Language:

english

File:

PDF, 1.74 MB

english, 2014

23

Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory

Wang, Timothy C., Bury, Wojciech, Gómez-Gualdrón, Diego A., Vermeulen, Nicolaas A., Mondloch, Joseph E., Deria, Pravas, Zhang, Kainan, Moghadam, Peyman Z., Sarjeant, Amy A., Snurr, Randall Q., Stoddar

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 949 KB

english, 2015

24

On the application of consistency criteria to calculate BET areas of micro- and mesoporous metal-organic frameworks

Gomez-Gualdron, Diego A, Moghadam, Peyman Z., Hupp, Joseph T., Farha, Omar K., Snurr, Randall Q.

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 1.91 MB

english, 2015

25

CD-MOF: A Versatile Separation Medium

Hartlieb, Karel J., Holcroft, James M., Moghadam, Peyman Z., Vermeulen, Nicolaas A., Algaradah, Mohammed M., Nassar, Majed S., Botros, Youssry Y., Snurr, Randall Q., Stoddart, J. Fraser

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 1.29 MB

english, 2016

26

[Molecular Modeling and Simulation] Foundations of Molecular Modeling and Simulation || Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-classical Beads

Snurr, Randall Q, Adjiman, Claire S., Kofke, David A.

Year:

2016

Language:

english

File:

PDF, 361 KB

english, 2016

27

High-throughput Screening of Metal-Organic Frameworks for CO2 Capture in the Presence of Water

Li, Song, Chung, Yongchul Gregory, Snurr, Randall Q.

Journal:

Year:

2016

Language:

english

File:

PDF, 4.22 MB

english, 2016

28

G-quadruplex organic frameworks

Wu, Yi-Lin, Horwitz, Noah E., Chen, Kan-Sheng, Gomez-Gualdron, Diego A., Luu, Norman S., Ma, Lin, Wang, Timothy C., Hersam, Mark C., Hupp, Joseph T., Farha, Omar K., Snurr, Randall Q., Wasielewski, Mi

Journal:

Nature Chemistry

Year:

2016

Language:

english

File:

PDF, 1.26 MB

english, 2016

29

Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal–Organic Frameworks

Gómez-Gualdrón, Diego A., Wang, Timothy C., García-Holley, Paula, Sawelewa, Ruth M., Argueta, Edwin, Snurr, Randall Q., Hupp, Joseph T., Yildirim, Taner, Farha, Omar K.

Journal:

ACS Applied Materials & Interfaces

Year:

2017

Language:

english

File:

PDF, 4.86 MB

english, 2017

30

Computer-Aided Search for Materials to Store Natural Gas for Vehicles

Simon, Cory M., Kim, Jihan, Gomez-Gualdron, Diego A., Chung, Yongchul G., Martin, Richard L., Mercado, Rocio, Deem, Michael W., Gunter, Dan, Haranczyk, Maciej, Snurr, Randall Q., Smit, Berend

Journal:

Frontiers for Young Minds

Year:

2015

Language:

english

File:

PDF, 2.48 MB

english, 2015

31

Elucidating the mechanism of the UiO-66-catalyzed sulfide oxidation: activity and selectivity enhancements through changes in the node coordination environment and solvent

Limvorapitux, Rungmai, Chen, Haoyuan, Mendonca, Matthew L., Liu, Mengtan, Snurr, Randall Q., Nguyen, SonBinh T.

Journal:

Catalysis Science & Technology

Year:

2019

Language:

english

File:

PDF, 1.97 MB

english, 2019

32

Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal–Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid

Wang, Fenfen, Chen, Zhijie, Chen, Haoyuan, Goetjen, Timothy A., Li, Peng, Wang, Xingjie, Alayoglu, Selim, Ma, Kaikai, Chen, Yongwei, Wang, Tiejun, Islamoglu, Timur, Fang, Yanxiong, Snurr, Randall Q.,

Journal:

ACS Applied Materials & Interfaces

Year:

2019

Language:

english

File:

PDF, 2.33 MB

english, 2019

33

Process-level modelling and optimization to evaluate metalâorganic frameworks for post-combustion capture of CO 2

Yancy-Caballero, Daison, Leperi, Karson T., Bucior, Benjamin J., Richardson, Rachelle K., Islamoglu, Timur, Farha, Omar K., You, Fengqi, Snurr, Randall Q.

Journal:

Mol. Syst. Des. Eng.

Year:

2020

File:

PDF, 2.18 MB

2020

34

Molecular modeling of binary liquid-phase adsorption of aromatics in silicalite

Shaji Chempath, Randall Q. Snurr, John J. Low

Journal:

Year:

2004

Language:

english

File:

PDF, 181 KB

english, 2004

35

Prospects for nanoporous metal-organic materials in advanced separations processes

Randall Q. Snurr, Joseph T. Hupp, SonBinh T. Nguyen

Journal:

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

36

Hierarchical approach for simulation of binary adsorption in silicalite

Kenneth F. Czaplewski, Randall Q. Snurr

Journal:

Year:

1999

Language:

english

File:

PDF, 4.56 MB

english, 1999

37

Predicting membrane flux of CH4 and CF4 mixtures in Faujasite from molecular simulations

Martin J. Sanborn, Randall Q. Snurr

Journal:

Year:

2001

Language:

english

File:

PDF, 210 KB

english, 2001

38

Molecular Modeling Techniques in Material Sciences. Von Jörg-Rüdiger Hill, Lalitha Subramanian und Amitesh Maiti.

Randall Q. Snurr

Journal:

Angewandte Chemie

Year:

2006

Language:

german

File:

PDF, 194 KB

german, 2006

39

Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks

David Dubbeldam, Krista S. Walton, Donald E. Ellis, Randall Q. Snurr

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 335 KB

english, 2007

40

Poröse Materialien zur CO2-Abtrennung und -Abscheidung – Entwicklung und Bewertung

Prof. Youn-Sang Bae, Prof. Randall Q. Snurr

Journal:

Angewandte Chemie

Year:

2011

Language:

german

File:

PDF, 1.07 MB

german, 2011

41

Molecular Modeling Techniques in Material Sciences. By Jörg-Rüdiger Hill, Lalitha Subramanian and Amitesh Maiti.

Randall Q. Snurr

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 193 KB

english, 2006

42

Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks

David Dubbeldam, Krista S. Walton, Donald E. Ellis, Randall Q. Snurr

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 335 KB

english, 2007

43

High Propene/Propane Selectivity in Isostructural Metal–Organic Frameworks with High Densities of Open Metal Sites

Prof. Youn-Sang Bae, Dr. Chang Yeon Lee, Dr. Ki Chul Kim, Prof. Omar K. Farha, Dr. Peter Nickias, Prof. Joseph T. Hupp, Prof. SonBinh T. Nguyen, Prof. Randall Q. Snurr

Journal:

Angewandte Chemie International Edition

Year:

2012

Language:

english

File:

PDF, 818 KB

english, 2012

44

Interaction of divalent metal cations with ferrierite: insights from density functional theory

Scott A. McMillan, Randall Q. Snurr, Linda J. Broadbelt

Journal:

Microporous and Mesoporous Materials

Year:

2004

Language:

english

File:

PDF, 489 KB

english, 2004

45

Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite

Chen E. Ramachandran, Shaji Chempath, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Microporous and Mesoporous Materials

Year:

2006

Language:

english

File:

PDF, 428 KB

english, 2006

46

Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization

S. Mardônio P. Lucena, Randall Q. Snurr, Célio L. Cavalcante Jr.

Journal:

Microporous and Mesoporous Materials

Year:

2008

Language:

english

File:

PDF, 460 KB

english, 2008

47

Effect of framework distortion on xylene adsorption in AlPO4-11 predicted from Monte Carlo simulations

S. Mardônio P. Lucena, Randall Q. Snurr, Célio L. Cavalcante Jr.

Journal:

Microporous and Mesoporous Materials

Year:

2010

Language:

english

File:

PDF, 530 KB

english, 2010

48

Enhancement of CO2/CH4 selectivity in metal-organic frameworks containing lithium cations

Youn-Sang Bae, Brad G. Hauser, Omar K. Farha, Joseph T. Hupp, Randall Q. Snurr

Journal:

Microporous and Mesoporous Materials

Year:

2011

Language:

english

File:

PDF, 679 KB

english, 2011

49

Quantum chemical determination of stable intermediates for alkene epoxidation with Mn-porphyrin catalysts

María C. Curet-Arana, Gloria A. Emberger, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2008

Language:

english

File:

PDF, 530 KB

english, 2008

50

Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks

Gloria A.E. Oxford, David Dubbeldam, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011