Zobrazeno 1 - 10
of 74
pro vyhledávání: '"George Fitzgerald"'
Publikováno v:
International Journal of Molecular Sciences, Vol 3, Iss 4, Pp 423-434 (2002)
Abstract: We report detailed density functional theory (DFT) calculations of important mechanisms in the methanol to gasoline (MTG) process in a zeolite catalyst. Various reaction paths and energy barriers involving C-O bond cleavage and the first C-
Externí odkaz:
https://doaj.org/article/7bbb9ce2f73d4c9e84e758dcf518d861
Autor:
George FitzGerald
Publikováno v:
Annals of Internal Medicine. 174:579
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::85537b7aa8f74e8acb8aeeeba58fbccf
https://doi.org/10.7326/l21-0089
https://doi.org/10.7326/l21-0089
Publikováno v:
Catalysis Letters. 141:948-953
Some highly active, hydrophilic, MFI structured titanium silicate catalysts are characterized by an intense UV absorption centered in the 213–233 nm (43000–47000 cm−1) range. The assignment of this band to a specific molecular structure has rem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6c82e84e6e56cd374eb59f2d798c3bd
https://doi.org/10.1007/s10562-011-0624-0
https://doi.org/10.1007/s10562-011-0624-0
Autor:
George Fitzgerald
Publikováno v:
Molecular Simulation. 34:931-936
Condensed Fukui indices have been computed for a series of organic molecules using fractional charges, as opposed to the conventional approach of performing calculations with the molecular cation and anion. Besides the Fukui function, the eigenvalues
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cdb21e3eb3c2abab1bfaa1c488365a7c
https://doi.org/10.1080/08927020802073065
https://doi.org/10.1080/08927020802073065
Autor:
George Fitzgerald, Niranjan Govind
Publikováno v:
ACS Symposium Series. :ix-xi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::779387fbf575df2cd51d25f6823e4164
https://doi.org/10.1021/bk-2013-1133.pr001
https://doi.org/10.1021/bk-2013-1133.pr001
Autor:
George Fitzgerald, Niranjan Govind, Lakshmi Muthukumar, Rajesh Khare, Amitesh Maiti, Vassiliki-Alexandra Glezakou, B. Peter McGrail, Yeohoon Yoon, Cong Liu, Thomas R. Cundari, Angela K. Wilson, Ming-Hsun Ho, Shentan Chen, Roger Rousseau, Michel Dupuis, R. Morris Bullock, Simone Raugei, Istvan Halasz, Jian-Jie Liang, Zhenfeng Xu, Yixuan Wang, Simon G. Podkolzin, George B. Fitzgerald, Bruce E. Koel, Scott S. Pendley, Amy K. Manocchi, David R. Baker, James J. Sumner, Cynthia A. Lundgren, Margaret M. Hurley, Ivan Rivalta, Gary W. Brudvig, Victor S. Batista, Glen Ferguson, Larry A. Curtiss
Publikováno v:
International Journal of Quantum Chemistry. 91:467-473
First-principles calculations using the density functional theory code DMol3 were performed to investigate important pathways in the methanol-to-gasoline conversion process over zeolite catalysts. Reaction paths and energy barriers involving the CO b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03a082d83062bcd039ecc7cc944b3302
https://doi.org/10.1002/qua.10417
https://doi.org/10.1002/qua.10417
Publikováno v:
International Journal of Molecular Sciences; Volume 3; Issue 4; Pages: 423-434
International Journal of Molecular Sciences, Vol 3, Iss 4, Pp 423-434 (2002)
International Journal of Molecular Sciences, Vol 3, Iss 4, Pp 423-434 (2002)
We report detailed density functional theory (DFT) calculations of important mechanisms in the methanol to gasoline (MTG) process in a zeolite catalyst. Various reaction paths and energy barriers involving C-O bond cleavage and the first C-C bond for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ec9e1a58681c1fcf7cf28d4b9fcb7c2
https://doi.org/10.3390/i3040423
https://doi.org/10.3390/i3040423
Publikováno v:
Chemical Physics Letters. 335:321-326
A new algorithm is presented that uses delocalized internal coordinates to optimize structures of periodic systems. The algorithm employs translational symmetry to construct the B matrix. It requires generation of all unique primitive internals in th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d58582c13ec50dc05604c463cb7e89c7
https://doi.org/10.1016/s0009-2614(01)00030-6
https://doi.org/10.1016/s0009-2614(01)00030-6
Autor:
Clive M. Freeman, John M. Newsam, F. U. Axe, C.M. Kölmel, K. B. Stark, J.-R. Hill, S. M. Levine, P. W. Saxe, E. Wimmer, A. E. Alvarado-Swaisgood, Jan Andzelm, L. Subramanian, M.A. van Daelen, Martin W. Doyle, A. M. Gorman, George Fitzgerald
Publikováno v:
Catalysis Today. 50:451-477
Some of the areas in which we anticipate, over the next five years, notable advances in the application of molecular simulation to problems in heterogeneous catalysis are considered, in the context of recent progress to date. The areas specifically a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::728292fcb1e16e1e38d6c5fa6e4ec237
https://doi.org/10.1016/s0920-5861(98)00482-9
https://doi.org/10.1016/s0920-5861(98)00482-9