Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Kapelewski MT"'
Autor:
Mercado, R, Vlaisavljevich, B, Lin, LC, Lee, K, Lee, Y, Mason, JA, Xiao, DJ, Gonzalez, MI, Kapelewski, MT, Neaton, JB, Smit, B
Publikováno v:
The Journal of Physical Chemistry C, vol 120, iss 23
Mercado, R; Vlaisavljevich, B; Lin, LC; Lee, K; Lee, Y; Mason, JA; et al.(2016). Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks. Journal of Physical Chemistry C, 120(23), 12590-12604. doi: 10.1021/acs.jpcc.6b03393. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/3s94m6rs
Journal of Physical Chemistry C, vol 120, iss 23
Mercado, R; Vlaisavljevich, B; Lin, LC; Lee, K; Lee, Y; Mason, JA; et al.(2016). Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks. Journal of Physical Chemistry C, 120(23), 12590-12604. doi: 10.1021/acs.jpcc.6b03393. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/3s94m6rs
Journal of Physical Chemistry C, vol 120, iss 23
© 2016 American Chemical Society. We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M2(dobdc) (M-MOF-74; dobdc4-= 2,5-dioxidobenz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::247a238c06949536c4d5a5fc276d6f0d
https://escholarship.org/uc/item/3s94m6rs
https://escholarship.org/uc/item/3s94m6rs
Autor:
Kapelewski, MT, Geier, SJ, Hudson, MR, Stück, D, Mason, JA, Nelson, JN, Xiao, DJ, Hulvey, Z, Gilmour, E, Fitzgerald, SA, Head-Gordon, M, Brown, CM, Long, JR
Publikováno v:
Kapelewski, MT; Geier, SJ; Hudson, MR; Stück, D; Mason, JA; Nelson, JN; et al.(2014). M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) metal-organic frameworks exhibiting increased charge density and enhanced H2 binding at the open metal sites. Journal of the American Chemical Society, 136(34), 12119-12129. doi: 10.1021/ja506230r. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/7hj1516g
The well-known frameworks of the type M2(dobdc) (dobdc 4- = 2,5-dioxido-1,4-benzenedicarboxylate) have numerous potential applications in gas storage and separations, owing to their exceptionally high concentration of coordinatively unsaturated metal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______325::f00dc4f3b380c339c984b09bde461205
http://www.escholarship.org/uc/item/7hj1516g
http://www.escholarship.org/uc/item/7hj1516g
Autor:
Wright AM; Numat, Chicago, IL, USA., Kapelewski MT; Materials and Catalysis Division, ExxonMobil Technology and Engineering Company, Annandale, NJ, USA., Marx S; BASF SE, Ludwigshafen am Rhein, Germany., Farha OK; Numat, Chicago, IL, USA.; Department of Chemistry and International Institute for Nanotechnology, Northwestern University, Evanston, IL, USA., Morris W; Numat, Chicago, IL, USA. william@numat-tech.com.
Publikováno v:
Nature materials [Nat Mater] 2024 Aug 08. Date of Electronic Publication: 2024 Aug 08.
Autor:
Quan W; School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr., Atlanta, Georgia 30332, United States., Holmes HE; School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr., Atlanta, Georgia 30332, United States., Zhang F; School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr., Atlanta, Georgia 30332, United States., Hamlett BL; School of Chemistry & Biochemistry, Georgia Institute of Technology, 901 Atlantic Dr., Atlanta, Georgia 30332, United States., Finn MG; School of Chemistry & Biochemistry, Georgia Institute of Technology, 901 Atlantic Dr., Atlanta, Georgia 30332, United States.; School of Biological Sciences, Georgia Institute of Technology, 901 Atlantic Dr., Atlanta, Georgia 30332, United States., Abney CW; Corporate Strategic Research, ExxonMobil Research and Engineering Company, Annandale, New Jersey 08801, United States., Kapelewski MT; Process Technology Department, ExxonMobil Research and Engineering Company, Annandale, New Jersey 08801, United States., Weston SC; Corporate Strategic Research, ExxonMobil Research and Engineering Company, Annandale, New Jersey 08801, United States., Lively RP; School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr., Atlanta, Georgia 30332, United States., Koros WJ; School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr., Atlanta, Georgia 30332, United States.
Publikováno v:
JACS Au [JACS Au] 2022 May 16; Vol. 2 (6), pp. 1350-1358. Date of Electronic Publication: 2022 May 16 (Print Publication: 2022).
Autor:
Aubrey ML; Department of Chemistry , University of California , Berkeley , California 94720 , United States., Kapelewski MT; Department of Chemistry , University of California , Berkeley , California 94720 , United States., Melville JF; Department of Chemistry , University of California , Berkeley , California 94720 , United States., Oktawiec J; Department of Chemistry , University of California , Berkeley , California 94720 , United States., Presti D; Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center , University of Minnesota , Minneapolis , Minnesota 55455 , United States., Gagliardi L; Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center , University of Minnesota , Minneapolis , Minnesota 55455 , United States., Long JR; Department of Chemistry , University of California , Berkeley , California 94720 , United States.; Materials Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.; Department of Chemical and Biomolecular Engineering , University of California , Berkeley , California 94720 , United States.
Publikováno v:
Journal of the American Chemical Society [J Am Chem Soc] 2019 Mar 27; Vol. 141 (12), pp. 5005-5013. Date of Electronic Publication: 2019 Mar 13.
Autor:
Gonzalez MI, Kapelewski MT, Bloch ED, Milner PJ, Reed DA, Hudson MR; Center for Neutron Research , National Institute of Standards and Technology , Gaithersburg , Maryland 20899 , United States., Mason JA, Barin G, Brown CM; Center for Neutron Research , National Institute of Standards and Technology , Gaithersburg , Maryland 20899 , United States.; Chemical and Biomolecular Engineering , University of Delaware , Newark , Delaware 19716 , United States., Long JR; Materials Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.
Publikováno v:
Journal of the American Chemical Society [J Am Chem Soc] 2018 Mar 07; Vol. 140 (9), pp. 3412-3422. Date of Electronic Publication: 2018 Feb 21.
Autor:
Kapelewski MT; Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Runčevski T; Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Tarver JD; Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States.; Chemistry & Nanoscience Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States., Jiang HZH; Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Hurst KE; Chemistry & Nanoscience Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States., Parilla PA; Materials Science Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States., Ayala A; Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States.; Department of Chemistry, University of Maryland, College Park, Maryland 20742, United States., Gennett T; Chemistry & Nanoscience Center, National Renewable Energy Laboratory, Golden, Colorado 80401, United States.; Department of Chemistry, Colorado School of Mines, Golden, Colorado 80401, United States., FitzGerald SA; Department of Physics, Oberlin College, Oberlin, Ohio 44074, United States., Brown CM; Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States.; Chemical and Biomolecular Engineering, University of Delaware, Newark, Delaware 19716, United States., Long JR; Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.; Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, United States.
Publikováno v:
Chemistry of materials : a publication of the American Chemical Society [Chem Mater] 2018; Vol. 30 (22).
Autor:
Bachman JE, Kapelewski MT, Reed DA, Gonzalez MI, Long JR; Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
Publikováno v:
Journal of the American Chemical Society [J Am Chem Soc] 2017 Nov 01; Vol. 139 (43), pp. 15363-15370. Date of Electronic Publication: 2017 Oct 19.
Autor:
Levine DJ, Runčevski T; Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States., Kapelewski MT; Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States., Keitz BK, Oktawiec J, Reed DA, Mason JA; Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States., Jiang HZ; Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States., Colwell KA, Legendre CM, FitzGerald SA; Department of Physics and Astronomy, Oberlin College , Oberlin, Ohio 44074, United States., Long JR; Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
Publikováno v:
Journal of the American Chemical Society [J Am Chem Soc] 2016 Aug 17; Vol. 138 (32), pp. 10143-50. Date of Electronic Publication: 2016 Aug 03.
Autor:
Runčevski T; Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA. jrlong@berkeley.edu., Kapelewski MT, Torres-Gavosto RM, Tarver JD, Brown CM, Long JR
Publikováno v:
Chemical communications (Cambridge, England) [Chem Commun (Camb)] 2016 Jul 07; Vol. 52 (53), pp. 8251-4. Date of Electronic Publication: 2016 Jun 10.