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Computer-aided discovery of a metal-organic framework with superior oxygen uptake
Computer-aided discovery of a metal-organic framework with superior oxygen uptake
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Computer-aided discovery of a metal-organic framework with superior oxygen uptake

Moghadam, Peyman Z ; Islamoglu, Timur ; Goswami, Subhadip ; Exley, Jason ; Fantham, Marcus ; Kaminski, Clemens F ; Snurr, Randall Q ; Farha, Omar K ; Fairen-Jimenez, David

Nature communications, 2018-04, Vol.9 (1), p.1378-8, Article 1378 [Periódico revisado por pares]

England: Nature Publishing Group

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2
Structure–Activity Relationship Insights for Organophosphonate Hydrolysis at Ti(IV) Active Sites in Metal–Organic Frameworks
Structure–Activity Relationship Insights for Organophosphonate Hydrolysis at Ti(IV) Active Sites in Metal–Organic Frameworks
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Structure–Activity Relationship Insights for Organophosphonate Hydrolysis at Ti(IV) Active Sites in Metal–Organic Frameworks

Mian, Mohammad Rasel ; Wang, Xijun ; Wang, Xingjie ; Kirlikovali, Kent O. ; Xie, Haomiao ; Ma, Kaikai ; Fahy, Kira M. ; Chen, Haoyuan ; Islamoglu, Timur ; Snurr, Randall Q. ; Farha, Omar K.

Journal of the American Chemical Society, 2023-04, Vol.145 (13), p.7435-7445 [Periódico revisado por pares]

United States: American Chemical Society

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Exceptional Negative Thermal Expansion in Isoreticular Metal-Organic Frameworks
Exceptional Negative Thermal Expansion in Isoreticular Metal-Organic Frameworks
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Exceptional Negative Thermal Expansion in Isoreticular Metal-Organic Frameworks

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

Angewandte Chemie (International ed.), 2007-01, Vol.46 (24), p.4496-4499 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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4
Regulating adsorption performance of zeolites by pre-activation in electric fields
Regulating adsorption performance of zeolites by pre-activation in electric fields
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Regulating adsorption performance of zeolites by pre-activation in electric fields

Chen, Kaifei ; Yu, Zhi ; Mousavi, Seyed Hesam ; Singh, Ranjeet ; Gu, Qinfen ; Snurr, Randall Q ; Webley, Paul A ; Li, Gang Kevin

Nature communications, 2023-09, Vol.14 (1), p.5479-5479, Article 5479 [Periódico revisado por pares]

London: Nature Publishing Group

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5
Computational investigation of hysteresis and phase equilibria of n-alkanes in a metal-organic framework with both micropores and mesopores
Computational investigation of hysteresis and phase equilibria of n-alkanes in a metal-organic framework with both micropores and mesopores
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Computational investigation of hysteresis and phase equilibria of n-alkanes in a metal-organic framework with both micropores and mesopores

Li, Zhao ; Turner, Jake ; Snurr, Randall Q

Communications chemistry, 2023-05, Vol.6 (1), p.90-90, Article 90 [Periódico revisado por pares]

England: Nature Publishing Group

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6
High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
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High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Rosen, Andrew S. ; Fung, Victor ; Huck, Patrick ; O’Donnell, Cody T. ; Horton, Matthew K. ; Truhlar, Donald G. ; Persson, Kristin A. ; Notestein, Justin M. ; Snurr, Randall Q.

npj computational materials, 2022-05, Vol.8 (1), p.1-10, Article 112 [Periódico revisado por pares]

London: Nature Publishing Group

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7
Computational Study of Water Adsorption in the Hydrophobic Metal–Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations
Computational Study of Water Adsorption in the Hydrophobic Metal–Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations
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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 of physical chemistry. C, 2017-11, Vol.121 (43), p.24000-24010 [Periódico revisado por pares]

United States: American Chemical Society

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8
Machine learning heat capacities
Machine learning heat capacities
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Machine learning heat capacities

Snurr, Randall Q

Nature materials, 2022-12, Vol.21 (12), p.1342-1343 [Periódico revisado por pares]

England: Nature Publishing Group

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9
Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks
Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks
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Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks

Hwang, Seungtaik ; Gopalan, Arun ; Hovestadt, Maximilian ; Piepenbreier, Frank ; Chmelik, Christian ; Hartmann, Martin ; Snurr, Randall Q ; Kärger, Jörg

Molecules (Basel, Switzerland), 2018-03, Vol.23 (3), p.668 [Periódico revisado por pares]

Switzerland: MDPI AG

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10
Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol
Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol
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Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol

Barona, Melissa ; Snurr, Randall Q

ACS applied materials & interfaces, 2020-06, Vol.12 (25), p.28217-28231 [Periódico revisado por pares]

United States: American Chemical Society

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