Accurate First Principles Prediction of 17O NMR Parameters in SiO2: Assignment of the Zeolite Ferrierite Spectrum

M Profeta; F Mauri; Christopher James Pickard

doi:10.1021/ja027124r

Accurate First Principles Prediction of ¹⁷O NMR Parameters in SiO₂: Assignment of the Zeolite Ferrierite Spectrum

M Profeta
, F Mauri
, Christopher James Pickard

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	541-548
Journal	Journal of the American Chemical Society
Volume	125
DOIs	https://doi.org/10.1021/ja027124r
Publication status	Published - 2002

Access to Document

10.1021/ja027124r

Handle.net

Persistent link to portal record

Cite this

@article{3456986bf6444dc8bed37275e506f145,

title = "Accurate First Principles Prediction of 17O NMR Parameters in SiO2: Assignment of the Zeolite Ferrierite Spectrum",

author = "M Profeta and F Mauri and Pickard, \{Christopher James\}",

note = "This is another early application of the GIPAW method. We also implemented the calculation of EFGs, which relied on PAW theory. Most calculations were performed by Profeta, but Mauri and I supervised, and played an equal role in the analysis of the results. I made a large contribution to the writing of the code, but Profeta was the lead.",

year = "2002",

doi = "10.1021/ja027124r",

language = "English",

volume = "125",

pages = "541--548",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society (ACS)",

}

TY - JOUR

T1 - Accurate First Principles Prediction of 17O NMR Parameters in SiO2: Assignment of the Zeolite Ferrierite Spectrum

AU - Profeta, M

AU - Mauri, F

AU - Pickard, Christopher James

N1 - This is another early application of the GIPAW method. We also implemented the calculation of EFGs, which relied on PAW theory. Most calculations were performed by Profeta, but Mauri and I supervised, and played an equal role in the analysis of the results. I made a large contribution to the writing of the code, but Profeta was the lead.

PY - 2002

Y1 - 2002

UR - https://www.scopus.com/pages/publications/0037438416

UR - http://pubs.acs.org/wls/journals/query/citationFindResults.html?op=findCitation&cit_qjrn=jacsat&vol=125&spn=541&mscid=&submit.x=25&submit.y=9

U2 - 10.1021/ja027124r

DO - 10.1021/ja027124r

M3 - Article

SN - 0002-7863

VL - 125

SP - 541

EP - 548

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

ER -

Accurate First Principles Prediction of ¹⁷O NMR Parameters in SiO₂: Assignment of the Zeolite Ferrierite Spectrum

Access to Document

Handle.net

Other files and links

Fellowship GR/R76059/02: First Principles prediction of experimental observables.

Cite this

Accurate First Principles Prediction of 17O NMR Parameters in SiO2: Assignment of the Zeolite Ferrierite Spectrum

Access to Document

Handle.net

Other files and links

Projects

Fellowship GR/R76059/02: First Principles prediction of experimental observables.

Cite this

Accurate First Principles Prediction of ¹⁷O NMR Parameters in SiO₂: Assignment of the Zeolite Ferrierite Spectrum