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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

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

3

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

4

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

5

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

6

Recent developments in the molecular modeling of diffusion in nanoporous materials

Dubbeldam, D., Snurr, R. Q.

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 1.98 MB

english, 2007

7

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

8

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

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

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

11

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

12

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

13

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

14

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

15

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

16

Stepwise adsorption in a mesoporous metal–organic framework: experimental and computational analysis

Yuan, Daqiang, Getman, Rachel B., Wei, Zhangwen, Snurr, Randall Q., Zhou, Hong-Cai

Journal:

Chemical Communications

Year:

2012

Language:

english

File:

PDF, 1.94 MB

english, 2012

17

High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO 2 Capture

Li, Song, Chung, Yongchul G., Simon, Cory M., Snurr, Randall Q.

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 1.94 MB

english, 2017

18

Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane

Gomez-Gualdron, Diego A., Gutov, Oleksii V., Krungleviciute, Vaiva, Borah, Bhaskarjyoti, Mondloch, Joseph E., Hupp, Joseph T., Yildirim, Taner, Farha, Omar K., Snurr, Randall Q.

Journal:

Chemistry of Materials

Year:

2014

Language:

english

File:

PDF, 4.89 MB

english, 2014

19

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

20

Design Requirements for Metal-Organic Frameworks as Hydrogen Storage Materials

Frost, H., Snurr, R.Q.

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 644 KB

english, 2007

21

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

22

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

23

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

24

[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

25

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

26

Incorporation of an A1/A2-Difunctionalized Pillar[5]arene into a Metal–Organic Framework

Strutt, Nathan L., Fairen-Jimenez, David, Iehl, Julien, Lalonde, Marianne B., Snurr, Randall Q., Farha, Omar K., Hupp, Joseph T., Stoddart, J. Fraser

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 342 KB

english, 2012

27

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

28

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

29

Destruction of chemical warfare agents using metal–organic frameworks

Mondloch, Joseph E., Katz, Michael J., Isley III, William C., Ghosh, Pritha, Liao, Peilin, Bury, Wojciech, Wagner, George W., Hall, Morgan G., DeCoste, Jared B., Peterson, Gregory W., Snurr, Randall Q

Journal:

Nature Materials

Year:

2015

Language:

english

File:

PDF, 1.13 MB

english, 2015

30

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

31

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

32

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

33

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

34

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

35

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

36

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

37

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

38

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

39

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

40

Ultrahigh Porosity in Metal-Organic Frameworks

Furukawa, H., Ko, N., Go, Y. B., Aratani, N., Choi, S. B., Choi, E., Yazaydin, A. O., Snurr, R. Q., O'Keeffe, M., Kim, J., Yaghi, O. M.

Journal:

Year:

2010

Language:

english

File:

PDF, 2.52 MB

english, 2010

41

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

42

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

43

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature

Colón, Yamil J., Fairen-Jimenez, David, Wilmer, Christopher E., Snurr, Randall Q.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.55 MB

english, 2014

44

Molecular Simulations and NMR Measurements of Binary Diffusion in Zeolites

Snurr, Randall Q., Kärger, Jörg

Journal:

Journal of Physical Chemistry B

Year:

1997

Language:

english

File:

PDF, 218 KB

english, 1997

45

An Extended Charge Equilibration Method

Wilmer, Christopher E., Kim, Ki Chul, Snurr, Randall Q.

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 1.29 MB

english, 2012

46

Grand Canonical Monte Carlo Simulations of Nonrigid Molecules: Siting and Segregation in Silicalite Zeolite

Gupta, Amit, Clark, Louis A., Snurr, Randall Q.

Journal:

Year:

2000

Language:

english

File:

PDF, 390 KB

english, 2000

47

Origin and Characteristics of Preferential Adsorption on Different Sites in Cobalt-Exchanged Ferrierite

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

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 194 KB

english, 2003

48

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

Gómez-Gualdrón, Diego A., Simon, Cory M., Lassman, William, Chen, David, Martin, Richard L., Haranczyk, Maciej, Farha, Omar K., Smit, Berend, Snurr, Randall Q.

Journal:

Chemical Engineering Science

Year:

2016

Language:

english

File:

PDF, 3.77 MB

english, 2016

49

[Studies in Surface Science and Catalysis] Zeolite Science 1994: Recent Progress and Discussions - Supplementary Materials to the 10th International Zeolite Conference, Garmish-Partenkirchen, Germany, July 17-22, 1994 Volume 98 || Investigation of the dynamics of benzene in silicalite using transition-state theory

Snurr, Randall Q.

Year:

1995

Language:

english

File:

PDF, 109 KB

english, 1995

50

Structure−Activity Relationships that Identify Metal−Organic Framework Catalysts for Methane Activation

Rosen, Andrew S., Notestein, Justin M, Snurr, Randall Q.

Journal:

Year:

2019

Language:

english

File:

PDF, 1.06 MB

english, 2019

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