Vote for your favorite mineral in #MinCup25! - Pollucite vs. Tugtupite
It's the cesium #pollucite against the optical changeling #tugtupite for this match.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Kulkarni, Ambarish R., Sholl, David S. (2015) DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V). Langmuir, 31. 8453-8468 doi:10.1021/acs.langmuir.5b01193

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleDFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V)
JournalLangmuir
AuthorsKulkarni, Ambarish R.Author
Sholl, David S.Author
Year2015 (August 4)Volume31
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.langmuir.5b01193Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID12118081Long-form Identifiermindat:1:5:12118081:4
GUID0
Full ReferenceKulkarni, Ambarish R., Sholl, David S. (2015) DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V). Langmuir, 31. 8453-8468 doi:10.1021/acs.langmuir.5b01193
Plain TextKulkarni, Ambarish R., Sholl, David S. (2015) DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V). Langmuir, 31. 8453-8468 doi:10.1021/acs.langmuir.5b01193
In(n.d.) Langmuir Vol. 31. American Chemical Society (ACS)

See Also

These are possibly similar items as determined by title/reference text matching only.

Kulkarni, Ambarish R., Sholl, David S. (2016) Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT-Derived Force Fields. The Journal of Physical Chemistry C, 120 (40). 23044-23054 doi:10.1021/acs.jpcc.6b07493
Gee, Jason A., Sholl, David S. (2015) Prediction of Adsorption Properties of Cyclic Hydrocarbons in MOFs Using DFT-Derived Force Fields. The Journal of Physical Chemistry C, 119 (29). 16920-16926 doi:10.1021/acs.jpcc.5b03147
Zang, Ji, Nair, Sankar, Sholl, David S. (2013) Prediction of Water Adsorption in Copper-Based Metal–Organic Frameworks Using Force Fields Derived from Dispersion-Corrected DFT Calculations. The Journal of Physical Chemistry C, 117 (15). 7519-7525 doi:10.1021/jp310497u
Verploegh, Ross J., Kulkarni, Ambarish, Boulfelfel, Salah Eddine, Haydak, Jonathan C., Tang, Dai, Sholl, David S. (2019) Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field. The Journal of Physical Chemistry C, 123 (14). 9153-9167 doi:10.1021/acs.jpcc.9b00733
Fang, Hanjun, Kamakoti, Preeti, Ravikovitch, Peter I., Aronson, Matthew, Paur, Charanjit, Sholl, David S. (2013) First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites. Physical Chemistry Chemical Physics, 15 (31). 12882pp. doi:10.1039/c3cp52246f
Fang, Hanjun, Kamakoti, Preeti, Zang, Ji, Cundy, Stephen, Paur, Charanjit, Ravikovitch, Peter I., Sholl, David S. (2012) Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations. The Journal of Physical Chemistry C, 116 (19). 10692-10701 doi:10.1021/jp302433b
Zuilhof, Han, Yu, Shu-Hong, Sholl, David S. (2018) Writing Theory and Modeling Papers for Langmuir: The Good, the Bad, and the Ugly. Langmuir, 34. 1817-1818 doi:10.1021/acs.langmuir.7b04236
Fang, Hanjun, Awati, Rohan, Boulfelfel, Salah E., Ravikovitch, Peter I., Sholl, David S. (2018) First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites. The Journal of Physical Chemistry C, 122 (24). 12880-12891 doi:10.1021/acs.jpcc.8b03267
Nie, Xiaowa, Kulkarni, Ambarish, Sholl, David S. (2015) Computational Prediction of Metal Organic Frameworks Suitable for Molecular Infiltration as a Route to Development of Conductive Materials. The Journal of Physical Chemistry Letters, 6 (9). 1586-1591 doi:10.1021/acs.jpclett.5b00298
Sun, Chenghan, Goel, Rajat, Kulkarni, Ambarish R. (2024) Developing Cheap but Useful Machine Learning-Based Models for Investigating High-Entropy Alloy Catalysts. Langmuir, 40 (7) 3691-3701 doi:10.1021/acs.langmuir.3c03401
Ramos, M. Elena, Emiroglu, Caglayan, GarcĂ­a, David, Sainz-DĂ­az, C. Ignacio, Huertas, F. Javier (2015) Modeling the Adsorption of Oxalate onto Montmorillonite. Langmuir, 31. 11825-11834 doi:10.1021/acs.langmuir.5b02776
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 8, 2025 15:55:23
Go to top of page