DOI: 10.1016/j.cplett.2003.08.101. Improved NMR chemical shifts in density functional theory

Improved NMR chemical shifts in density functional theory

10.1016/j.cplett.2003.08.101

Crossref journal-article

Elsevier BV

Chemical Physics Letters (78)

Bibliography

Allen, M. J., Keal, T. W., & Tozer, D. J. (2003). Improved NMR chemical shifts in density functional theory. Chemical Physics Letters, 380(1â2), 70â77.

Authors 3

Mark J Allen (first)
Thomas W Keal (additional)
David J Tozer (additional)

References 28 Referenced 50

10.1103/PhysRev.140.A1133 / Phys. Rev. by Kohn (1965)
10.1021/ja00092a046 / J. Am. Chem. Soc. by Malkin (1994)
10.1063/1.472729 / J. Chem. Phys. by Olsson (1996)
10.1002/qua.10434 / Int. J. Quantum Chem. by Fadda (2003)
10.1016/S0009-2614(99)01005-2 / Chem. Phys. Lett. by Wilson (1999)
10.1063/1.1477926 / J. Chem. Phys. by Wilson (2002)
10.1016/S0009-2614(01)00221-4 / Chem. Phys. Lett. by Wilson (2001)
10.1103/PhysRevA.50.2138 / Phys. Rev. A. by Zhao (1994)
10.1063/1.1370527 / J. Chem. Phys. by Patchkovskii (2001)
10.1063/1.1567252 / J. Chem. Phys. by Poater (2003)
10.1016/S0009-2614(99)00128-1 / Chem. Phys. Lett. by Gritsenko (1999)
10.1063/1.1590634 / J. Chem. Phys. by Keal (2003)
10.1017/S0305004100016108 / Proc. Camb. Philos. Soc. by Dirac (1930)
10.1139/p80-159 / Can. J. Phys. by Vosko (1980)
10.1063/1.477267 / J. Chem. Phys. by Hamprecht (1998)
10.1063/1.1412605 / J. Chem. Phys. by Wilson (2001)
10.1063/1.464913 / J. Chem. Phys. by Becke (1993)
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke (1988)
10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee (1988)
10.1063/1.478401 / J. Chem. Phys. by Ernzerhof (1999)
10.1063/1.478522 / J. Chem. Phys. by Adamo (1999)
R.D. Amos et al., CADPAC6.5. The Cambridge Analytic Derivatives Package 1998
10.1063/1.471789 / J. Chem. Phys. by Cheeseman (1996)
10.1016/S0009-2614(98)01201-9 / Chem. Phys. Lett. by Adamo (1998)
10.1063/1.448625 / J. Chem. Phys. by Hansen (1985)
10.1103/PhysRevB.33.8822 / Phys. Rev. B by Perdew (1986)
10.1063/1.480505 / J. Chem. Phys. by Tozer (2000)
T.U. Helgaker, T.W. Keal, D.J. Tozer, in preparation

Dates

Type	When
Created	21 years, 10 months ago (Oct. 8, 2003, 7:38 p.m.)
Deposited	6 years, 6 months ago (Feb. 22, 2019, 6:26 a.m.)
Indexed	3 months ago (May 29, 2025, 4:30 a.m.)
Issued	21 years, 10 months ago (Oct. 1, 2003)
Published	21 years, 10 months ago (Oct. 1, 2003)
Published Print	21 years, 10 months ago (Oct. 1, 2003)

Funders 0

None

BibTeX

@article{Allen_2003, title={Improved NMR chemical shifts in density functional theory}, volume={380}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/j.cplett.2003.08.101}, DOI={10.1016/j.cplett.2003.08.101}, number={1–2}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Allen, Mark J and Keal, Thomas W and Tozer, David J}, year={2003}, month=oct, pages={70–77} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        5,
        29
      ]
    ],
    "date-time": "2025-05-29T08:30:30Z",
    "timestamp": 1748507430091
  },
  "reference-count": 28,
  "publisher": "Elsevier BV",
  "issue": "1-2",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2003,
            10,
            1
          ]
        ],
        "date-time": "2003-10-01T00:00:00Z",
        "timestamp": 1064966400000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.elsevier.com/tdm/userlicense/1.0/"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2003,
        10
      ]
    ]
  },
  "DOI": "10.1016/j.cplett.2003.08.101",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        10,
        8
      ]
    ],
    "date-time": "2003-10-08T23:38:24Z",
    "timestamp": 1065656304000
  },
  "page": "70-77",
  "source": "Crossref",
  "is-referenced-by-count": 50,
  "title": "Improved NMR chemical shifts in density functional theory",
  "prefix": "10.1016",
  "volume": "380",
  "author": [
    {
      "given": "Mark J",
      "family": "Allen",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "Thomas W",
      "family": "Keal",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "David J",
      "family": "Tozer",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "78",
  "reference": [
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB1",
      "doi-asserted-by": "crossref",
      "first-page": "A1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "volume": "140",
      "author": "Kohn",
      "year": "1965",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB2",
      "doi-asserted-by": "crossref",
      "first-page": "5898",
      "DOI": "10.1021/ja00092a046",
      "volume": "116",
      "author": "Malkin",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB3",
      "doi-asserted-by": "crossref",
      "first-page": "8995",
      "DOI": "10.1063/1.472729",
      "volume": "105",
      "author": "Olsson",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB4",
      "doi-asserted-by": "crossref",
      "first-page": "67",
      "DOI": "10.1002/qua.10434",
      "volume": "91",
      "author": "Fadda",
      "year": "2003",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB5",
      "doi-asserted-by": "crossref",
      "first-page": "475",
      "DOI": "10.1016/S0009-2614(99)01005-2",
      "volume": "312",
      "author": "Wilson",
      "year": "1999",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB6",
      "doi-asserted-by": "crossref",
      "first-page": "10139",
      "DOI": "10.1063/1.1477926",
      "volume": "116",
      "author": "Wilson",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB7",
      "doi-asserted-by": "crossref",
      "first-page": "341",
      "DOI": "10.1016/S0009-2614(01)00221-4",
      "volume": "337",
      "author": "Wilson",
      "year": "2001",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB8",
      "doi-asserted-by": "crossref",
      "first-page": "2138",
      "DOI": "10.1103/PhysRevA.50.2138",
      "volume": "50",
      "author": "Zhao",
      "year": "1994",
      "journal-title": "Phys. Rev. A."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB9",
      "doi-asserted-by": "crossref",
      "first-page": "26",
      "DOI": "10.1063/1.1370527",
      "volume": "115",
      "author": "Patchkovskii",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB10",
      "doi-asserted-by": "crossref",
      "first-page": "8584",
      "DOI": "10.1063/1.1567252",
      "volume": "118",
      "author": "Poater",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB11",
      "doi-asserted-by": "crossref",
      "first-page": "199",
      "DOI": "10.1016/S0009-2614(99)00128-1",
      "volume": "302",
      "author": "Gritsenko",
      "year": "1999",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB12",
      "doi-asserted-by": "crossref",
      "first-page": "3015",
      "DOI": "10.1063/1.1590634",
      "volume": "119",
      "author": "Keal",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB13",
      "doi-asserted-by": "crossref",
      "first-page": "376",
      "DOI": "10.1017/S0305004100016108",
      "volume": "26",
      "author": "Dirac",
      "year": "1930",
      "journal-title": "Proc. Camb. Philos. Soc."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB14",
      "doi-asserted-by": "crossref",
      "first-page": "1200",
      "DOI": "10.1139/p80-159",
      "volume": "58",
      "author": "Vosko",
      "year": "1980",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB15",
      "doi-asserted-by": "crossref",
      "first-page": "6264",
      "DOI": "10.1063/1.477267",
      "volume": "109",
      "author": "Hamprecht",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB16",
      "doi-asserted-by": "crossref",
      "first-page": "9233",
      "DOI": "10.1063/1.1412605",
      "volume": "115",
      "author": "Wilson",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB17",
      "doi-asserted-by": "crossref",
      "first-page": "5648",
      "DOI": "10.1063/1.464913",
      "volume": "98",
      "author": "Becke",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB18",
      "doi-asserted-by": "crossref",
      "first-page": "3098",
      "DOI": "10.1103/PhysRevA.38.3098",
      "volume": "38",
      "author": "Becke",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB19",
      "doi-asserted-by": "crossref",
      "first-page": "785",
      "DOI": "10.1103/PhysRevB.37.785",
      "volume": "37",
      "author": "Lee",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB20",
      "doi-asserted-by": "crossref",
      "first-page": "5029",
      "DOI": "10.1063/1.478401",
      "volume": "110",
      "author": "Ernzerhof",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB21",
      "doi-asserted-by": "crossref",
      "first-page": "6158",
      "DOI": "10.1063/1.478522",
      "volume": "110",
      "author": "Adamo",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB22",
      "unstructured": "R.D. Amos et al., CADPAC6.5. The Cambridge Analytic Derivatives Package 1998"
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB23",
      "doi-asserted-by": "crossref",
      "first-page": "5497",
      "DOI": "10.1063/1.471789",
      "volume": "104",
      "author": "Cheeseman",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB24",
      "doi-asserted-by": "crossref",
      "first-page": "113",
      "DOI": "10.1016/S0009-2614(98)01201-9",
      "volume": "298",
      "author": "Adamo",
      "year": "1998",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB25",
      "doi-asserted-by": "crossref",
      "first-page": "5035",
      "DOI": "10.1063/1.448625",
      "volume": "82",
      "author": "Hansen",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB26",
      "doi-asserted-by": "crossref",
      "first-page": "8822",
      "DOI": "10.1103/PhysRevB.33.8822",
      "volume": "33",
      "author": "Perdew",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB27",
      "doi-asserted-by": "crossref",
      "first-page": "3507",
      "DOI": "10.1063/1.480505",
      "volume": "112",
      "author": "Tozer",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/j.cplett.2003.08.101_BIB28",
      "unstructured": "T.U. Helgaker, T.W. Keal, D.J. Tozer, in preparation"
    }
  ],
  "container-title": "Chemical Physics Letters",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0009261403015252?httpAccept=text/xml",
      "content-type": "text/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.elsevier.com/content/article/PII:S0009261403015252?httpAccept=text/plain",
      "content-type": "text/plain",
      "content-version": "vor",
      "intended-application": "text-mining"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2019,
        2,
        22
      ]
    ],
    "date-time": "2019-02-22T11:26:24Z",
    "timestamp": 1550834784000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://linkinghub.elsevier.com/retrieve/pii/S0009261403015252"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2003,
        10
      ]
    ]
  },
  "references-count": 28,
  "journal-issue": {
    "issue": "1-2",
    "published-print": {
      "date-parts": [
        [
          2003,
          10
        ]
      ]
    }
  },
  "alternative-id": [
    "S0009261403015252"
  ],
  "URL": "http://dx.doi.org/10.1016/j.cplett.2003.08.101",
  "relation": {},
  "ISSN": [
    "0009-2614"
  ],
  "subject": [],
  "container-title-short": "Chemical Physics Letters",
  "published": {
    "date-parts": [
      [
        2003,
        10
      ]
    ]
  }
}