DOI: 10.1021/ct200202g. Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

10.1021/ct200202g

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Lutfalla, S., Shapovalov, V., & Bell, A. T. (2011). Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce. Journal of Chemical Theory and Computation, 7(7), 2218â2223.

Authors 3

Suzanne Lutfalla (first)
Vladimir Shapovalov (additional)
Alexis T. Bell (additional)

References 50 Referenced 245

10.1063/1.3253795 / J. Chem. Phys. by Kullgren J. (2010)
10.1016/j.apcata.2003.09.026 / Appl. Catal. A by Hilaire S. (2004)
{'key': 'ref3/cit3', 'first-page': '417', 'volume': '8', 'author': 'Bollinger M. A.', 'year': '1996', 'journal-title': 'Appl. Catal. B'} / Appl. Catal. B by Bollinger M. A. (1996)
10.1016/0926-860X(92)80126-W / Appl. Catal. A by Lintz H.-G. (1992)
10.1016/j.cej.2009.03.019 / Chem. Eng. J. by Avgouropoulos G. (2009)
10.1016/S0920-5861(02)00323-1 / Catal. Today by Weckhuysen B. M. (2003)
10.1021/jp711334f / J. Phys. Chem. C by Scanlon D. O. (2008)
10.1039/b511044k / Phys. Chem. Chem. Phys. by Coquet R. (2005)
10.1063/1.2800015 / J. Chem. Phys. by Castleton C. W. M. (2007)
10.1103/PhysRevB.72.237102 / Phys. Rev. B by Fabris S. (2005)
10.1103/PhysRevB.71.041102 / Phys. Rev. B by Fabris S. (2005)
10.1103/PhysRevB.57.1505 / Phys. Rev. B by Dudarev S. L. (1998)
10.1103/PhysRevB.73.195107 / Phys. Rev. B by Wang L. (2006)
10.1016/j.susc.2007.08.025 / Surf. Sci. by Morgan B. J. (2007)
10.1039/B612489E / Phys. Chem. Chem. Phys. by Laubach S. (2007)
10.1103/PhysRevB.75.035109 / Phys. Rev. B by Andersson D. A. (2007)
10.1103/PhysRevB.81.134407 / Phys. Rev. B by Wang F. (2010)
10.1063/1.1949189 / J. Chem. Phys. by Jiang Y. (2005)
10.1016/j.susc.2004.12.016 / Surf. Sci. by Nolan M. (2005)
10.1103/PhysRevB.64.115108 / Phys. Rev. B by Skorodumova N. V. (2001)
10.1021/jp709898r / J. Phys. Chem. C by Huang M. (2008)
10.1103/PhysRevB.49.14251 / Phys. Rev. B by Kresse G. (1994)
10.1016/0927-0256(96)00008-0 / Comput. Mater. Sci. by Kresse G. (1996)
10.1103/PhysRevB.59.7413 / Phys. Rev. B by Hammer B. (1999)
10.1103/PhysRevB.50.17953 / Phys. Rev. B by Blöchl P. E. (1994)
10.1103/PhysRevB.59.1758 / Phys. Rev. B by Kresse G. (1999)
10.1103/PhysRevB.49.16223 / Phys. Rev. B by Blöchl P. E. (1994)
10.1088/0022-3719/14/11/019 / J. Phys. C: Solid State Phys. by Cousins C. S. G. (1981)
10.1021/jp111350u / J. Phys. Chem. C by Hu Z. (2011)
10.1021/jp9088047 / J. Phys. Chem. C by Morgan B. J. (2010)
10.1080/08927020802707001 / Mol. Simul. by Galea N. M. (2009)
10.1103/PhysRevB.75.045121 / Phys. Rev. B by Da Silva J. L. F. (2007)
10.1103/PhysRevB.75.035115 / Phys. Rev. B by Loschen C. (2007)
10.1021/jp9093172 / J. Phys. Chem. C by Scanlon D. O. (2010)
Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt–Börnstein Database. Thermodynamic Properties of Elements, H to Ni.http://dx.doi.org/10.1007/10652891_6(accessed Feb 7, 2011).
Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt–Börnstein Database. Thermodynamic Properties of Compounds, SH to SiH2.http://dx.doi.org/10.1007/10688868_4(accessed Feb 7, 2011).
Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt–Börnstein Database. Thermodynamic Properties of Compounds, SbO2to Rh2O3.http://dx.doi.org/10.1007/10688868_15(accessed Feb 7, 2011) .
Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt–Börnstein Database. Thermodynamic Properties of Compounds, RuO3to Ti3O5.http://dx.doi.org/10.1007/10688868_16(accessed Feb 7, 2011).
Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt–Börnstein Database. Thermodynamic Properties of Compounds, V2O5to ThP.http://dx.doi.org/10.1007/10688868_17(accessed Feb 7, 2011).
Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt–Börnstein Database. Thermodynamic Properties of Compounds, Mn2O3to TaN.http://dx.doi.org/10.1007/10688868_11(accessed Feb 7, 2011).
Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt–Börnstein Database. Thermodynamic Properties of Compounds, CdO to PClF.http://dx.doi.org/10.1007/10705961_16(accessed Feb 7, 2011).
{'key': 'ref42/cit42', 'first-page': '1123', 'volume': '11', 'author': 'Jeanne-Rose V.', 'year': '1999', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Jeanne-Rose V. (1999)
10.1146/annurev.ms.05.080175.001301 / Annu. Rev. Mater. Sci. by Honig J. M. (1975)
10.1107/S0108270186091825 / Acta Crystallogr. C: Cryst. Struct. Commun. by Enjalbert R. (1986)
10.3891/acta.chem.scand.10-0623 / Acta Chem. Scand. by Andersson G. (1956)
10.1063/1.327451 / J. Appl. Phys. by Finger L. W. (1980)
10.1021/ac60072a039 / Anal. Chem. by Magnéli A. (1952)
10.3891/acta.chem.scand.21-0661 / Acta Chem. Scand. by Brandt B. G. (1967)
10.1016/j.jallcom.2005.04.008 / J. Alloys Compd. by Gerward L. (2005)
10.1016/0022-5088(85)90347-9 / J. Less-Common Met. by Bärnighausen H. (1985)

Dates

Type	When
Created	14 years, 2 months ago (June 7, 2011, 12:27 p.m.)
Deposited	2 years, 4 months ago (April 23, 2023, 7:52 p.m.)
Indexed	1 day, 13 hours ago (Aug. 24, 2025, 6:55 p.m.)
Issued	14 years, 2 months ago (June 16, 2011)
Published	14 years, 2 months ago (June 16, 2011)
Published Online	14 years, 2 months ago (June 16, 2011)
Published Print	14 years, 1 month ago (July 12, 2011)

Funders 0

None

BibTeX

@article{Lutfalla_2011, title={Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce}, volume={7}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct200202g}, DOI={10.1021/ct200202g}, number={7}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Lutfalla, Suzanne and Shapovalov, Vladimir and Bell, Alexis T.}, year={2011}, month=jun, pages={2218–2223} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        24
      ]
    ],
    "date-time": "2025-08-24T22:55:37Z",
    "timestamp": 1756076137231,
    "version": "3.37.3"
  },
  "reference-count": 50,
  "publisher": "American Chemical Society (ACS)",
  "issue": "7",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2011,
        7,
        12
      ]
    ]
  },
  "DOI": "10.1021/ct200202g",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2011,
        6,
        7
      ]
    ],
    "date-time": "2011-06-07T16:27:45Z",
    "timestamp": 1307464065000
  },
  "page": "2218-2223",
  "source": "Crossref",
  "is-referenced-by-count": 245,
  "title": "Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce",
  "prefix": "10.1021",
  "volume": "7",
  "author": [
    {
      "given": "Suzanne",
      "family": "Lutfalla",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemical and Biomolecular Engineering, University of California-Berkeley, Berkeley, California 94720-1462, United States"
        }
      ]
    },
    {
      "given": "Vladimir",
      "family": "Shapovalov",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical and Biomolecular Engineering, University of California-Berkeley, Berkeley, California 94720-1462, United States"
        }
      ]
    },
    {
      "given": "Alexis T.",
      "family": "Bell",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical and Biomolecular Engineering, University of California-Berkeley, Berkeley, California 94720-1462, United States"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2011,
        6,
        16
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "doi-asserted-by": "crossref",
      "first-page": "054110",
      "DOI": "10.1063/1.3253795",
      "volume": "132",
      "author": "Kullgren J.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref2/cit2",
      "doi-asserted-by": "crossref",
      "first-page": "271",
      "DOI": "10.1016/j.apcata.2003.09.026",
      "volume": "258",
      "author": "Hilaire S.",
      "year": "2004",
      "journal-title": "Appl. Catal. A"
    },
    {
      "key": "ref3/cit3",
      "first-page": "417",
      "volume": "8",
      "author": "Bollinger M. A.",
      "year": "1996",
      "journal-title": "Appl. Catal. B"
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "13",
      "DOI": "10.1016/0926-860X(92)80126-W",
      "volume": "85",
      "author": "Lintz H.-G.",
      "year": "1992",
      "journal-title": "Appl. Catal. A"
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "274",
      "DOI": "10.1016/j.cej.2009.03.019",
      "volume": "154",
      "author": "Avgouropoulos G.",
      "year": "2009",
      "journal-title": "Chem. Eng. J."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "25",
      "DOI": "10.1016/S0920-5861(02)00323-1",
      "volume": "78",
      "author": "Weckhuysen B. M.",
      "year": "2003",
      "journal-title": "Catal. Today"
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "9903",
      "DOI": "10.1021/jp711334f",
      "volume": "112",
      "author": "Scanlon D. O.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "3819",
      "DOI": "10.1039/b511044k",
      "volume": "7",
      "author": "Coquet R.",
      "year": "2005",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "244704",
      "DOI": "10.1063/1.2800015",
      "volume": "127",
      "author": "Castleton C. W. M.",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "237102",
      "DOI": "10.1103/PhysRevB.72.237102",
      "volume": "72",
      "author": "Fabris S.",
      "year": "2005",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "041102",
      "DOI": "10.1103/PhysRevB.71.041102",
      "volume": "71",
      "author": "Fabris S.",
      "year": "2005",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "1505",
      "DOI": "10.1103/PhysRevB.57.1505",
      "volume": "57",
      "author": "Dudarev S. L.",
      "year": "1998",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "195107",
      "DOI": "10.1103/PhysRevB.73.195107",
      "volume": "73",
      "author": "Wang L.",
      "year": "2006",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "5034",
      "DOI": "10.1016/j.susc.2007.08.025",
      "volume": "601",
      "author": "Morgan B. J.",
      "year": "2007",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "2564",
      "DOI": "10.1039/B612489E",
      "volume": "9",
      "author": "Laubach S.",
      "year": "2007",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "035109",
      "DOI": "10.1103/PhysRevB.75.035109",
      "volume": "75",
      "author": "Andersson D. A.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "134407",
      "DOI": "10.1103/PhysRevB.81.134407",
      "volume": "81",
      "author": "Wang F.",
      "year": "2010",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "064701",
      "DOI": "10.1063/1.1949189",
      "volume": "123",
      "author": "Jiang Y.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "217",
      "DOI": "10.1016/j.susc.2004.12.016",
      "volume": "576",
      "author": "Nolan M.",
      "year": "2005",
      "journal-title": "Surf. Sci."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "115108",
      "DOI": "10.1103/PhysRevB.64.115108",
      "volume": "64",
      "author": "Skorodumova N. V.",
      "year": "2001",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "8643",
      "DOI": "10.1021/jp709898r",
      "volume": "112",
      "author": "Huang M.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "14251",
      "DOI": "10.1103/PhysRevB.49.14251",
      "volume": "49",
      "author": "Kresse G.",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "15",
      "DOI": "10.1016/0927-0256(96)00008-0",
      "volume": "6",
      "author": "Kresse G.",
      "year": "1996",
      "journal-title": "Comput. Mater. Sci."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "7413",
      "DOI": "10.1103/PhysRevB.59.7413",
      "volume": "59",
      "author": "Hammer B.",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "17953",
      "DOI": "10.1103/PhysRevB.50.17953",
      "volume": "50",
      "author": "Bl\u00f6chl P. E.",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "1758",
      "DOI": "10.1103/PhysRevB.59.1758",
      "volume": "59",
      "author": "Kresse G.",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "16223",
      "DOI": "10.1103/PhysRevB.49.16223",
      "volume": "49",
      "author": "Bl\u00f6chl P. E.",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "1585",
      "DOI": "10.1088/0022-3719/14/11/019",
      "volume": "14",
      "author": "Cousins C. S. G.",
      "year": "1981",
      "journal-title": "J. Phys. C: Solid State Phys."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "5841",
      "DOI": "10.1021/jp111350u",
      "volume": "115",
      "author": "Hu Z.",
      "year": "2011",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "2321",
      "DOI": "10.1021/jp9088047",
      "volume": "114",
      "author": "Morgan B. J.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "577",
      "DOI": "10.1080/08927020802707001",
      "volume": "35",
      "author": "Galea N. M.",
      "year": "2009",
      "journal-title": "Mol. Simul."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "045121",
      "DOI": "10.1103/PhysRevB.75.045121",
      "volume": "75",
      "author": "Da Silva J. L. F.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "035115",
      "DOI": "10.1103/PhysRevB.75.035115",
      "volume": "75",
      "author": "Loschen C.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "4636",
      "DOI": "10.1021/jp9093172",
      "volume": "114",
      "author": "Scanlon D. O.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref35/cit35",
      "unstructured": "Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt\u2013B\u00f6rnstein Database. Thermodynamic Properties of Elements, H to Ni.http://dx.doi.org/10.1007/10652891_6(accessed Feb 7, 2011)."
    },
    {
      "key": "ref36/cit36",
      "unstructured": "Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt\u2013B\u00f6rnstein Database. Thermodynamic Properties of Compounds, SH to SiH2.http://dx.doi.org/10.1007/10688868_4(accessed Feb 7, 2011)."
    },
    {
      "key": "ref37/cit37",
      "unstructured": "Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt\u2013B\u00f6rnstein Database. Thermodynamic Properties of Compounds, SbO2to Rh2O3.http://dx.doi.org/10.1007/10688868_15(accessed Feb 7, 2011) ."
    },
    {
      "key": "ref38/cit38",
      "unstructured": "Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt\u2013B\u00f6rnstein Database. Thermodynamic Properties of Compounds, RuO3to Ti3O5.http://dx.doi.org/10.1007/10688868_16(accessed Feb 7, 2011)."
    },
    {
      "key": "ref39/cit39",
      "unstructured": "Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt\u2013B\u00f6rnstein Database. Thermodynamic Properties of Compounds, V2O5to ThP.http://dx.doi.org/10.1007/10688868_17(accessed Feb 7, 2011)."
    },
    {
      "key": "ref40/cit40",
      "unstructured": "Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt\u2013B\u00f6rnstein Database. Thermodynamic Properties of Compounds, Mn2O3to TaN.http://dx.doi.org/10.1007/10688868_11(accessed Feb 7, 2011)."
    },
    {
      "key": "ref41/cit41",
      "unstructured": "Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt\u2013B\u00f6rnstein Database. Thermodynamic Properties of Compounds, CdO to PClF.http://dx.doi.org/10.1007/10705961_16(accessed Feb 7, 2011)."
    },
    {
      "key": "ref42/cit42",
      "first-page": "1123",
      "volume": "11",
      "author": "Jeanne-Rose V.",
      "year": "1999",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "225",
      "DOI": "10.1146/annurev.ms.05.080175.001301",
      "volume": "5",
      "author": "Honig J. M.",
      "year": "1975",
      "journal-title": "Annu. Rev. Mater. Sci."
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "1467",
      "DOI": "10.1107/S0108270186091825",
      "volume": "42",
      "author": "Enjalbert R.",
      "year": "1986",
      "journal-title": "Acta Crystallogr. C: Cryst. Struct. Commun."
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "623",
      "DOI": "10.3891/acta.chem.scand.10-0623",
      "volume": "10",
      "author": "Andersson G.",
      "year": "1956",
      "journal-title": "Acta Chem. Scand."
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "5362",
      "DOI": "10.1063/1.327451",
      "volume": "51",
      "author": "Finger L. W.",
      "year": "1980",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "1998",
      "DOI": "10.1021/ac60072a039",
      "volume": "24",
      "author": "Magn\u00e9li A.",
      "year": "1952",
      "journal-title": "Anal. Chem."
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "661",
      "DOI": "10.3891/acta.chem.scand.21-0661",
      "volume": "21",
      "author": "Brandt B. G.",
      "year": "1967",
      "journal-title": "Acta Chem. Scand."
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "56",
      "DOI": "10.1016/j.jallcom.2005.04.008",
      "volume": "400",
      "author": "Gerward L.",
      "year": "2005",
      "journal-title": "J. Alloys Compd."
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "385",
      "DOI": "10.1016/0022-5088(85)90347-9",
      "volume": "110",
      "author": "B\u00e4rnighausen H.",
      "year": "1985",
      "journal-title": "J. Less-Common Met."
    }
  ],
  "container-title": "Journal of Chemical Theory and Computation",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ct200202g",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        23
      ]
    ],
    "date-time": "2023-04-23T23:52:25Z",
    "timestamp": 1682293945000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ct200202g"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2011,
        6,
        16
      ]
    ]
  },
  "references-count": 50,
  "journal-issue": {
    "issue": "7",
    "published-print": {
      "date-parts": [
        [
          2011,
          7,
          12
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ct200202g"
  ],
  "URL": "http://dx.doi.org/10.1021/ct200202g",
  "relation": {},
  "ISSN": [
    "1549-9618",
    "1549-9626"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Theory Comput.",
  "published": {
    "date-parts": [
      [
        2011,
        6,
        16
      ]
    ]
  }
}