Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Jeffrey S. Camp"'
Autor:
Benjamin J. Bucior, Seulchan Lee, Sanliang Ling, Konstantinos D. Vogiatzis, Marija Milisavljevic, J. Ilja Siepmann, Maciej Haranczyk, David S. Sholl, Yongchul G. Chung, Hongda Zhang, Ben Slater, Emmanuel Haldoupis, Jeffrey S. Camp, Randall Q. Snurr
Publikováno v:
Journal of Chemical & Engineering Data. 64:5985-5998
Over 14 000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal–Organic Framework Database (Co...
Publikováno v:
The Journal of Physical Chemistry C. 122:18957-18967
Inconsistencies in high-pressure H2 adsorption data and a lack of comparative experiment–theory studies have made the evaluation of both new and existing metal–organic frameworks (MOFs) challenging in the context of hydrogen storage applications.
Autor:
Brandon C. Wood, Donald J. Siegel, Sohee Jeong, Hiroyasu Furukawa, Eun Seon Cho, Maciej Haranczyk, Mark D. Allendorf, Zeric Hulvey, Alauddin Ahmed, Vitalie Stavila, Tom Autrey, Iffat Nayyar, Jeffrey S. Camp, Abhi Karkamkar, Jeffrey J. Urban, Di Jia Liu, Jeffrey R. Long, Katie R. Meihaus, Roman Nazarov, Martin Head-Gordon, Thomas Gennett, Srimukh Prasad Veccham
Publikováno v:
Energy & Environmental Science. 11:2784-2812
Nanoporous adsorbents are a diverse category of solid-state materials that hold considerable promise for vehicular hydrogen storage. Although impressive storage capacities have been demonstrated for several materials, particularly at cryogenic temper
Publikováno v:
Chemistry of Materials. 29:2521-2528
Efforts to computationally characterize large numbers of nanoporous materials often rely on databases of experimentally resolved crystal structures. The accuracy of experimental crystal structures used in such calculations has a significant impact on
Publikováno v:
Chemistry of Materials. 28:785-793
Most classical simulations of metal–organic frameworks model electrostatic interactions using point charges on each atom in the structure. We report atomic point charges derived from periodic density functional theory (DFT) electronic structure cal
Autor:
David S. Sholl, Jeffrey S. Camp
Publikováno v:
The Journal of Physical Chemistry C. 120:1110-1120
Transition state theory (TST) methods are useful for predicting adsorbate diffusivities in nanoporous materials at time scales inaccessible to molecular dynamics (MD). Most TST applications treat the nanoporous framework as rigid, which is inaccurate
Autor:
Michael W. Deem, Dan Gunter, Jeffrey S. Camp, Yongchul G. Chung, Randall Q. Snurr, Diego A. Gómez-Gualdrón, Jihan Kim, David S. Sholl, Rocío Mercado, Richard L. Martin, Berend Smit, Maciej Haranczyk, Cory M. Simon
Publikováno v:
Energy & Environmental Science. 8:1190-1199
Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the informatio
Autor:
Benjamin J. Sikora, David S. Sholl, Omar K. Farha, Jeffrey S. Camp, Maciej Haranczyk, Randall Q. Snurr, Taner Yildirim, Wojciech Bury, Yongchul G. Chung, Vaiva Krungleviciute
Publikováno v:
Chemistry of Materials. 26:6185-6192
Experimentally refined crystal structures for metal–organic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying high-throughput computational screening to MOFs. T