DOI: 10.1021/jp048462c. Ab Initio Calculations of NMR Parameters of Highly Coordinated Oxygen Sites in Aluminosilicates

Ab Initio Calculations of NMR Parameters of Highly Coordinated Oxygen Sites in Aluminosilicates

10.1021/jp048462c

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Gervais, C., Profeta, M., Babonneau, F., Pickard, C. J., & Mauri, F. (2004). Ab Initio Calculations of NMR Parameters of Highly Coordinated Oxygen Sites in Aluminosilicates. The Journal of Physical Chemistry B, 108(35), 13249â13253.

Authors 5

Christel Gervais (first)
Mickaël Profeta (additional)
Florence Babonneau (additional)
Chris J. Pickard (additional)
Francesco Mauri (additional)

References 36 Referenced 52

10.1016/S0016-7037(97)00126-9 / Geochim. Cosmochim. Acta by Toplis M. J. (1997)
10.1038/36312 / Nature by Stebbins J. F. (1997)
10.2138/am-2001-1019 / Am. Mineral. by Stebbins J. F. (2001)
10.1016/S0079-6565(98)00028-4 / Prog. NMR Spectrosc. by Smith M. E. (1999)
10.1021/jp992108a / J. Phys. Chem. B by Xue X. (1999)
10.2138/am-2002-5-609 / J. Am. Mineral. by Kubicki J. D. (2002)
10.1016/S0022-3093(01)00506-3 / J. Non-Cryst. Solids by Tossel J. A. (2001)
10.1007/s002690000123 / Phys. Chem. Miner. by Iglesias M. (2001)
Schwarz, B. P.; Luitz, K.WIEN97; Technical Universität Wien: Wien, 1999.
10.1021/ja027124r / J. Am. Chem. Soc. by Profeta M. (2003)
10.1021/jp0367225 / J. Phys. Chem. B by Charpentier T. (2004)
{'key': 'jp048462cb00013/jp048462cb00013_1', 'first-page': '14', 'volume': '104', 'author': 'Perdew J. P.', 'year': '1996', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Perdew J. P. (1996)
10.1103/PhysRevB.43.1993 / Phys. Rev. B by Troulier N. (1991)
10.1103/PhysRevLett.48.1425 / Phys. Rev. Lett. by Kleinman L. (1982)
{'key': 'jp048462cb00016/jp048462cb00016_1', 'first-page': '573', 'volume': '64', 'author': 'Winter J. K.', 'year': '1979', 'journal-title': 'Am. Mineral.'} / Am. Mineral. by Winter J. K. (1979)
10.1103/PhysRev.21.143 / Phys. Rev. by Davey W. P. (1923)
10.1107/S056774087000393X / J. Acta Crystallogr. B by Goodwin D. W. (1970)
10.1103/PhysRevB.13.5188 / Phys. Rev. B by Monkhorst H. J. (1976)
10.1103/PhysRevB.63.245101 / Phys. Rev. B by Pickard C. J. (2001)
10.1103/PhysRevB.50.17953 / Phys. Rev. B by Blöchl P. E. (1994)
10.1107/S0108768183002931 / Acta Crystallogr. B by Wood I. G. (1983)
10.1006/jmra.1996.0202 / J. Magn. Reson. A by Massiot D. (1996)
{'key': 'jp048462cb00024/jp048462cb00024_1', 'first-page': '461', 'volume': '78', 'author': 'Stebbins J. F.', 'year': '1993', 'journal-title': 'Am. Mineral.'} / Am. Mineral. by Stebbins J. F. (1993)
10.1039/a806939e / Chem. Commun. by Rocha J. (1998)
10.1016/0009-2614(94)00061-1 / Chem. Phys. Lett. by Smith M. E. (1994)
10.1021/j100173a005 / L J. Phys. Chem. by Hartman J. S. (1991)
10.1021/j100355a034 / J. Phys. Chem. by Walter T. (1989)
{'key': 'jp048462cb00029/jp048462cb00029_1', 'first-page': '173', 'volume': '85', 'author': 'Jakobsen H.', 'year': '1988', 'journal-title': 'J. Magn. Reson.'} / J. Magn. Reson. by Jakobsen H. (1988)
{'key': 'jp048462cb00030/jp048462cb00030_1', 'first-page': '748', 'volume': '58', 'author': 'Ghose S.', 'year': '1973', 'journal-title': 'Am. Mineral.'} / Am. Mineral. by Ghose S. (1973)
10.2138/am-2001-1019 / Am. Mineral. by Stebbins J. F. (2001)
{'key': 'jp048462cb00032/jp048462cb00032_1', 'author': 'Profeta M.', 'journal-title': 'J. Am. Chem. Soc. Accepted for publication.'} / J. Am. Chem. Soc. Accepted for publication. by Profeta M.
10.1021/j100196a028 / J. Phys. Chem. by Mueller K. T. (1992)
10.1016/S0009-2614(97)00041-9 / Chem. Phys. Lett. by Dirken P. J. (1997)
10.1021/ja00283a018 / J. Am. Chem. Soc. by Timken H. K. C. (1986)
10.1021/ja00124a023 / J. Am. Chem. Soc. by Frydman L. (1995)
10.1021/jp994273w / J. Phys. Chem. B by Lee S. K. (2000)

Dates

Type	When
Created	21 years ago (Aug. 26, 2004, 1:07 a.m.)
Deposited	3 years, 10 months ago (Oct. 11, 2021, 8:37 a.m.)
Indexed	4 weeks, 1 day ago (Aug. 3, 2025, 12:21 a.m.)
Issued	21 years ago (Aug. 5, 2004)
Published	21 years ago (Aug. 5, 2004)
Published Online	21 years ago (Aug. 5, 2004)
Published Print	21 years ago (Sept. 1, 2004)

Funders 0

None

BibTeX

@article{Gervais_2004, title={Ab Initio Calculations of NMR Parameters of Highly Coordinated Oxygen Sites in Aluminosilicates}, volume={108}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp048462c}, DOI={10.1021/jp048462c}, number={35}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Gervais, Christel and Profeta, Mickaël and Babonneau, Florence and Pickard, Chris J. and Mauri, Francesco}, year={2004}, month=aug, pages={13249–13253} }

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      "first-page": "159",
      "DOI": "10.1016/S0079-6565(98)00028-4",
      "volume": "34",
      "author": "Smith M. E.",
      "year": "1999",
      "journal-title": "Prog. NMR Spectrosc."
    },
    {
      "key": "jp048462cb00005/jp048462cb00005_1",
      "doi-asserted-by": "crossref",
      "first-page": "10816",
      "DOI": "10.1021/jp992108a",
      "volume": "103",
      "author": "Xue X.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "jp048462cb00006/jp048462cb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "668",
      "DOI": "10.2138/am-2002-5-609",
      "volume": "87",
      "author": "Kubicki J. D.",
      "year": "2002",
      "journal-title": "J. Am. Mineral."
    },
    {
      "key": "jp048462cb00007/jp048462cb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "187",
      "DOI": "10.1016/S0022-3093(01)00506-3",
      "volume": "286",
      "author": "Tossel J. A.",
      "year": "2001",
      "journal-title": "J. Non-Cryst. Solids"
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    {
      "key": "jp048462cb00008/jp048462cb00008_1",
      "doi-asserted-by": "crossref",
      "first-page": "67",
      "DOI": "10.1007/s002690000123",
      "volume": "28",
      "author": "Iglesias M.",
      "year": "2001",
      "journal-title": "Phys. Chem. Miner."
    },
    {
      "key": "jp048462cb00009/jp048462cb00009_1",
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      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp048462cb00012/jp048462cb00012_1",
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      "DOI": "10.1021/jp0367225",
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      "first-page": "14",
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      "key": "jp048462cb00014/jp048462cb00014_1",
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      "DOI": "10.1103/PhysRevB.43.1993",
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      "key": "jp048462cb00015/jp048462cb00015_1",
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      "first-page": "1425",
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      "key": "jp048462cb00016/jp048462cb00016_1",
      "first-page": "573",
      "volume": "64",
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      "key": "jp048462cb00018/jp048462cb00018_1",
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      "DOI": "10.1107/S056774087000393X",
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      "key": "jp048462cb00019/jp048462cb00019_1",
      "doi-asserted-by": "crossref",
      "first-page": "5188",
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    },
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    {
      "key": "jp048462cb00021/jp048462cb00021_1",
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      "first-page": "17953",
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    },
    {
      "key": "jp048462cb00022/jp048462cb00022_1",
      "doi-asserted-by": "crossref",
      "first-page": "543",
      "DOI": "10.1107/S0108768183002931",
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    {
      "key": "jp048462cb00023/jp048462cb00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "240",
      "DOI": "10.1006/jmra.1996.0202",
      "volume": "122",
      "author": "Massiot D.",
      "year": "1996",
      "journal-title": "J. Magn. Reson. A"
    },
    {
      "key": "jp048462cb00024/jp048462cb00024_1",
      "first-page": "461",
      "volume": "78",
      "author": "Stebbins J. F.",
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      "key": "jp048462cb00025/jp048462cb00025_1",
      "doi-asserted-by": "crossref",
      "first-page": "2489",
      "DOI": "10.1039/a806939e",
      "author": "Rocha J.",
      "year": "1998",
      "journal-title": "Chem. Commun."
    },
    {
      "key": "jp048462cb00026/jp048462cb00026_1",
      "doi-asserted-by": "crossref",
      "first-page": "75",
      "DOI": "10.1016/0009-2614(94)00061-1",
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      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "jp048462cb00027/jp048462cb00027_1",
      "doi-asserted-by": "crossref",
      "first-page": "7575",
      "DOI": "10.1021/j100173a005",
      "volume": "95",
      "author": "Hartman J. S.",
      "year": "1991",
      "journal-title": "L J. Phys. Chem."
    },
    {
      "key": "jp048462cb00028/jp048462cb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "6744",
      "DOI": "10.1021/j100355a034",
      "volume": "93",
      "author": "Walter T.",
      "year": "1989",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp048462cb00029/jp048462cb00029_1",
      "first-page": "173",
      "volume": "85",
      "author": "Jakobsen H.",
      "year": "1988",
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    },
    {
      "key": "jp048462cb00030/jp048462cb00030_1",
      "first-page": "748",
      "volume": "58",
      "author": "Ghose S.",
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    {
      "key": "jp048462cb00031/jp048462cb00031_1",
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      "first-page": "1307",
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    },
    {
      "key": "jp048462cb00032/jp048462cb00032_1",
      "author": "Profeta M.",
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      "first-page": "7001",
      "DOI": "10.1021/j100196a028",
      "volume": "96",
      "author": "Mueller K. T.",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp048462cb00034/jp048462cb00034_1",
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      "first-page": "568",
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      "author": "Dirken P. J.",
      "year": "1997",
      "journal-title": "Chem. Phys. Lett."
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      "first-page": "7236",
      "DOI": "10.1021/ja00283a018",
      "volume": "108",
      "author": "Timken H. K. C.",
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      "journal-title": "J. Am. Chem. Soc."
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