Search Results - "Bucior, Benjamin J"

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 by Chung, Yongchul G, Haldoupis, Emmanuel, Bucior, Benjamin J, Haranczyk, Maciej, Lee, Seulchan, Zhang, Hongda, Vogiatzis, Konstantinos D, Milisavljevic, Marija, Ling, Sanliang, Camp, Jeffrey S, Slater, Ben, Siepmann, J. Ilja, Sholl, David S, Snurr, Randall Q

“…Over 14 000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready,…”
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Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis by Bucior, Benjamin J, Rosen, Andrew S, Haranczyk, Maciej, Yao, Zhenpeng, Ziebel, Michael E, Farha, Omar K, Hupp, Joseph T, Siepmann, J. Ilja, Aspuru-Guzik, Alán, Snurr, Randall Q

“…The modular nature of metal–organic frameworks (MOFs) leads to a very large number of possible structures. High-throughput computational screening has led to a…”
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Inverse design of nanoporous crystalline reticular materials with deep generative models by Yao, Zhenpeng, Sánchez-Lengeling, Benjamín, Bobbitt, N. Scott, Bucior, Benjamin J., Kumar, Sai Govind Hari, Collins, Sean P., Burns, Thomas, Woo, Tom K., Farha, Omar K., Snurr, Randall Q., Aspuru-Guzik, Alán

“…Reticular frameworks are crystalline porous materials that form via the self-assembly of molecular building blocks in different topologies, with many having…”
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Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites by Gopalan, Arun, Bucior, Benjamin J., Bobbitt, N. Scott, Snurr, Randall Q.

“…We present a fast and accurate, semi-analytical method for predicting hydrogen adsorption in nanoporous materials. For any temperature and pressure, the…”
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Adsorption and Diffusion of Fluids in Defective Carbon Nanotubes: Insights from Molecular Simulations by Bucior, Benjamin J, Kolmakov, German V, Male, JoAnna M, Liu, Jinchen, Chen, De-Li, Kumar, Prashant, Johnson, J. Karl

“…Single-walled carbon nanotubes (SWNTs) have been shown from both simulations and experiments to have remarkably low resistance to gas and liquid transport…”
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Using Mesoscopic Models to Design Strong and Tough Biomimetic Polymer Networks by Salib, Isaac G, Kolmakov, German V, Bucior, Benjamin J, Peleg, Orit, Kröger, Martin, Savin, Thierry, Vogel, Viola, Matyjaszewski, Krzysztof, Balazs, Anna C

“…Using computational modeling, we investigate the mechanical properties of polymeric materials composed of coiled chains, or “globules”, which encompass a…”
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MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials by Bobbitt, N. Scott, Shi, Kaihang, Bucior, Benjamin J., Chen, Haoyuan, Tracy-Amoroso, Nathaniel, Li, Zhao, Sun, Yangzesheng, Merlin, Julia H., Siepmann, J. Ilja, Siderius, Daniel W., Snurr, Randall Q.

“…Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal–organic frameworks (MOFs) are a rich…”
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Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis by Bucior, Benjamin J., Rosen, Andrew S., Haranczyk, Maciej, Yao, Zhenpeng, Ziebel, Michael E., Farha, Omar K., Hupp, Joseph T., Siepmann, J. Ilja, Aspuru-Guzik, Alán, Snurr, Randall Q.

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Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 by Chung, Yongchul G., Haldoupis, Emmanuel, Bucior, Benjamin J., Haranczyk, Maciej, Lee, Seulchan, Zhang, Hongda, Vogiatzis, Konstantinos D., Milisavljevic, Marija, Ling, Sanliang, Camp, Jeffrey S., Slater, Ben, Siepmann, J. Ilja, Sholl, David S., Snurr, Randall Q.

“…Not provided…”
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Data-Driven Methods to Accelerate the Design of Metal-Organic Frameworks by Bucior, Benjamin J

“…Metal-organic frameworks (MOFs) are a class of nanoporous materials with highly tunable pore shape and chemistry. They are synthesized in a "building block"…”
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Porous Carbon Nanotube Membranes for Separation of H 2 /CH 4 and CO 2 /CH 4 Mixtures by Bucior, Benjamin J., Chen, De-Li, Liu, Jinchen, Johnson, J. Karl

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Porous Carbon Nanotube Membranes for Separation of H2/CH4 and CO2/CH4 Mixtures by Bucior, Benjamin J, Chen, De-Li, Liu, Jinchen, Johnson, J. Karl

“…Porous carbon nanotubes, which are single-walled carbon nanotubes having tailored pores in their sidewalls, are proposed as potential membrane materials for…”
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