Zobrazeno 1 - 10
of 387
pro vyhledávání: '"Randall Q. Snurr"'
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-14 (2023)
Abstract Data-driven materials design often encounters challenges where systems possess qualitative (categorical) information. Specifically, representing Metal-organic frameworks (MOFs) through different building blocks poses a challenge for designer
Externí odkaz:
https://doaj.org/article/8b1ab520a4d3453a8775fcacaba5f94c
Autor:
Kaifei Chen, Zhi Yu, Seyed Hesam Mousavi, Ranjeet Singh, Qinfen Gu, Randall Q. Snurr, Paul A. Webley, Gang Kevin Li
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-11 (2023)
Abstract While multiple external stimuli (e.g., temperature, light, pressure) have been reported to regulate gas adsorption, limited studies have been conducted on controlling molecular admission in nanopores through the application of electric field
Externí odkaz:
https://doaj.org/article/b8b02e875ce542dca4b3b114807a5b66
Publikováno v:
Communications Chemistry, Vol 6, Iss 1, Pp 1-12 (2023)
Abstract Adsorption hysteresis is a phenomenon related to phase transitions that can impact applications such as gas storage and separations in porous materials. Computational approaches can greatly facilitate the understanding of phase transitions a
Externí odkaz:
https://doaj.org/article/3bb2b3cabcba43ca93e7aa26c0e43016
Autor:
Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O’Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein, Randall Q. Snurr
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-10 (2022)
Abstract With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs) for electronic, optoelectronic, and energy storage applications, we present a dataset of predicted electronic structure properties for thousands of M
Externí odkaz:
https://doaj.org/article/e0c539f7b8f34ab1bf3579bc903a0157
Autor:
Kaikai Ma, Peng Li, John H. Xin, Yongwei Chen, Zhijie Chen, Subhadip Goswami, Xiaofeng Liu, Satoshi Kato, Haoyuan Chen, Xuan Zhang, Jiaquan Bai, Megan C. Wasson, Rodrigo R. Maldonado, Randall Q. Snurr, Omar K. Farha
Publikováno v:
Cell Reports Physical Science, Vol 1, Iss 2, Pp 100024- (2020)
Summary: Creating crystalline porous materials with large pores is typically challenging due to undesired interpenetration, staggered stacking, or weakened framework stability. Here, we report a pore size expansion strategy by “shape-matching” in
Externí odkaz:
https://doaj.org/article/08eb8e48b2c74abe8da1d92650481c5a
Autor:
Peyman Z. Moghadam, Timur Islamoglu, Subhadip Goswami, Jason Exley, Marcus Fantham, Clemens F. Kaminski, Randall Q. Snurr, Omar K. Farha, David Fairen-Jimenez
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-8 (2018)
The emergence of thousands of metal–organic frameworks (MOFs) has created the challenge of finding promising structures for particular applications. Here, the authors present a tool for computer-aided material discovery where a large number of MOFs
Externí odkaz:
https://doaj.org/article/c5ac0ca198fc4a5faf83881675cb6052
Autor:
Seungtaik Hwang, Arun Gopalan, Maximilian Hovestadt, Frank Piepenbreier, Christian Chmelik, Martin Hartmann, Randall Q. Snurr, Jörg Kärger
Publikováno v:
Molecules, Vol 23, Iss 3, p 668 (2018)
Molecular diffusion is commonly found to slow down with increasing molecular size. Deviations from this pattern occur in some host materials with pore sizes approaching the diameters of the guest molecules. A variety of theoretical models have been s
Externí odkaz:
https://doaj.org/article/1ff113eb9a894b24819f49612a8631f1
Publikováno v:
Adsorption Science & Technology, Vol 25 (2007)
Externí odkaz:
https://doaj.org/article/fc24b405f1b84db6b60fa781ac1099e2
Publikováno v:
The Journal of Physical Chemistry Letters. :5018-5024
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36bea3e4197f1dbe99b142d56d2169ad
https://doi.org/10.1021/acs.jpclett.3c00863
https://doi.org/10.1021/acs.jpclett.3c00863
Autor:
Thomas M. Rayder, Filip Formalik, Simon M. Vornholt, Hilliary Frank, Seryeong Lee, Maytham Alzayer, Zhihengyu Chen, Debabrata Sengupta, Timur Islamoglu, Francesco Paesani, Karena W. Chapman, Randall Q. Snurr, Omar K. Farha
Publikováno v:
Journal of the American Chemical Society. 145:11195-11205
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b3891c343bbd339cd80feb502df91160
https://doi.org/10.1021/jacs.3c01146
https://doi.org/10.1021/jacs.3c01146