DOI: 10.1002/jcc.1033. <i>Ab initio</i>quantum chemistry and molecular dynamics simulations studies of LiPF<sub>6</sub>/poly(ethylene oxide) interactions

Ab initioquantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions

10.1002/jcc.1033

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractAb initioand molecular mechanics studies of LiPF6and the interaction of the salt with the poly(ethylene oxide) (PEO) oligomer dimethylether have been performed. Optimized geometries and energies of Li+/PF6−complexes obtained from quantum chemistry revealed a preference for C3Vsymmetry structures for Li+–P separations under 2.8 Å, C2Vsymmetry for Li+–P in the range of 2.8–3.3 Å and C4Vsymmetry for Li+–P separations larger than 3.3 Å. Electron correlation effects were found to make an insignificant contribution to binding in the Li+/PF6−complex. By contrast, analogous studies of PF6−/PF6−and PF6−/dimethyl ether complexes revealed important contributions of electron correlation to the complex interaction energy. A molecular mechanics force field for simulations of PEO/LiPF6melts was parameterized to reproduce the geometries and energies of Li+/PF6−, PF6−/PF6−, PF6−/dimethylether complexes. Molecular dynamics simulations of PEO/LiPF6melts were performed to validate this quantum chemistry‐based force field. Accurate reproduction of the increase in solution density with addition of salt was found while the electrical conductivity of PEO/LiPF6solutions was found to be within an order of magnitude of the experimental values. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 641–654, 2001

Bibliography

Borodin, O., Smith, G. D., & Jaffe, R. L. (2001). Ab initioquantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions. Journal of Computational Chemistry, 22(6), 641â654. Portico.

Authors 3

Oleg Borodin (first)
Grant D. Smith (additional)
Richard L. Jaffe (additional)

References 56 Referenced 76

10.1039/ft9938903187
{'key': 'e_1_2_9_3_2', 'volume-title': 'Polymer Electrocytes', 'author': 'Gray F. M.', 'year': '1997'} / Polymer Electrocytes by Gray F. M. (1997)
10.1021/cm970075a
10.1016/S0013-4686(98)00374-0
10.1002/actp.1994.010450401 / Acta Polym by Muller‐Plather F. (1994)
10.1063/1.470611 / J Chem Phys by Muller‐Plather F. (1995)
10.1063/1.481767
10.1063/1.473433
10.1021/j100151a021
10.1021/ma9705681
10.1021/ma000452w
10.1021/ma980838v
10.1021/ma991429h
10.1021/jp0011443
10.1063/1.471033
10.1016/0013-4686(95)91266-B
10.1063/1.479609
10.1063/1.472975
10.1063/1.471538
10.1016/0009-2614(90)80069-P / Chem Phys Lett by Kölmer C. (1990)
{'key': 'e_1_2_9_22_2', 'first-page': '681', 'volume': '67', 'author': 'Gutsev G. L.', 'year': '1993', 'journal-title': 'Russian J Phys Chem'} / Russian J Phys Chem by Gutsev G. L. (1993)
{'key': 'e_1_2_9_23_2', 'first-page': '2193', 'volume': '42', 'author': 'Becke A. D.', 'year': '1993', 'journal-title': 'J Chem Phys'} / J Chem Phys by Becke A. D. (1993)
Frisch M. J.;Trucks G. W.;Schlegel H. B.;Scuseria G. E.;Robb M. A.;Cheeseman J. R.;Zakrzewski V. G.;Montgomery J. A. Jr.;Stratmann R. E.;Burant J. C.;Dapprich S.;Millam J. M.;Daniels A. D.;Kuden K. N.;Strain M. C.;Farkas O.;Tomas J.;Barone V.;Cossi M.;Cammi R.;Menucci B.;Romelli C.;Adamo C.;Clifford S.;Ochterski J.;Petersson G. A.;Ayala P. Y.;Cui Q.;Morokuma K.;Malick D. K.;Rabuck A. D.;Raghavachari K.;Foresman J. B.;Cioslowski J.;Ortiz J. V.;Stefanov B. B.;Liu G.;Liashenko A.;Piskorz G.;Kormaromi I.;Gomperts R.;Martin R. L.;Fox D. J.;Keith T.;Al‐Laham M. A.;Peng C. Y.;Nanayakkara A.;Gonzalez C.;Challacombe M.;Gill P. M. W.;Johnson B. G.;Chen W.;Wong M. W.;Andres J. L.;Head‐Gordon M.;Replogle E. S.;Pople J. A.Gaussian 98 (Revision A.7); Gaussian Inc.: Pittsburgh PA 1998.
10.1063/1.464913
10.1103/PhysRevB.46.6671
{'key': 'e_1_2_9_26_2', 'first-page': '268', 'volume': '20', 'author': 'Bode H.', 'year': '1952', 'journal-title': 'Z Inorg Chem'} / Z Inorg Chem by Bode H. (1952)
10.1002/jcc.540110311
10.1021/jp961417n
{'key': 'e_1_2_9_29_2', 'first-page': '1007', 'volume': '98', 'author': 'Dunning T. H.', 'year': '1987', 'journal-title': 'J Chem Phys'} / J Chem Phys by Dunning T. H. (1987)
10.1063/1.438955
10.1021/cr00031a007
10.1063/1.464913
10.1103/PhysRevB.37.785
10.1103/PhysRevA.38.3098
10.1103/PhysRevB.37.785
10.1063/1.456153
10.1016/0009-2614(96)00917-7
10.1021/j100151a020
Borodin O.;Smith G. D.;Jaffe R. L. in preparation.
10.1021/ja00001a001
ChelpG subroutine from the Gaussian 98 package was used. Calculation were performed at the MP2 level with [5s2p1d] basis set for lithium 27 Dunning D95 double zeta basis set augmented with one diffuse and two (d) polarization functions for phosphorus and Dunning D95 basis set augmented with one diffuse and one polarization function for fluorine.
{'key': 'e_1_2_9_39_2', 'volume-title': 'CRC Handbook of Chemistry and Physics'} / CRC Handbook of Chemistry and Physics
10.1021/ma00071a037 / Macromolecules by Sorensen R. A. (1993)
10.1021/ma9918295
10.1093/oso/9780198558842.001.0001 / The Theory of Intermolecular Forces by Stone A. J. (1996)
10.1016/0021-9991(77)90098-5
10.1063/1.477414
10.1063/1.463137
10.1063/1.460259
Petrucci S. private communication.
10.1063/1.460418 / J Chem Phys by Schantz S. (1994)
10.1016/0167-2738(88)90329-3
10.1088/0953-8984/5/2/003
10.1063/1.476163
Ion self‐diffusion coefficients and conductivity of PEO (MW=105)/LiPF6solutions were increased byMe/530=3200/530=6 whereMeis the entanglement molecular weight of PEO. Ion self‐diffusion coefficients and conductivity of PEO/LiCF3SO4were scaled by 400/530=0.75.
10.1063/1.476163

Dates

Type	When
Created	20 years, 10 months ago (Oct. 27, 2004, 4:56 p.m.)
Deposited	1 year, 7 months ago (Jan. 14, 2024, 2:33 p.m.)
Indexed	2 months, 2 weeks ago (June 12, 2025, 3:50 a.m.)
Issued	24 years, 5 months ago (March 20, 2001)
Published	24 years, 5 months ago (March 20, 2001)
Published Online	24 years, 5 months ago (March 20, 2001)
Published Print	24 years, 4 months ago (April 30, 2001)

Funders 0

None

BibTeX

@article{Borodin_2001, title={Ab initioquantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions}, volume={22}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.1033}, DOI={10.1002/jcc.1033}, number={6}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Borodin, Oleg and Smith, Grant D. and Jaffe, Richard L.}, year={2001}, month=mar, pages={641–654} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        6,
        12
      ]
    ],
    "date-time": "2025-06-12T07:50:30Z",
    "timestamp": 1749714630928
  },
  "reference-count": 56,
  "publisher": "Wiley",
  "issue": "6",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2001,
            3,
            20
          ]
        ],
        "date-time": "2001-03-20T00:00:00Z",
        "timestamp": 985046400000
      },
      "content-version": "vor",
      "delay-in-days": 0,
      "URL": "http://onlinelibrary.wiley.com/termsAndConditions#vor"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2001,
        4,
        30
      ]
    ]
  },
  "abstract": "<jats:title>Abstract</jats:title><jats:p><jats:italic>Ab initio</jats:italic>and molecular mechanics studies of LiPF<jats:sub>6</jats:sub>and the interaction of the salt with the poly(ethylene oxide) (PEO) oligomer dimethylether have been performed. Optimized geometries and energies of Li<jats:sup>+</jats:sup>/PF<jats:sub>6</jats:sub><jats:sup>\u2212</jats:sup>complexes obtained from quantum chemistry revealed a preference for C<jats:sub>3V</jats:sub>symmetry structures for Li<jats:sup>+</jats:sup>\u2013P separations under 2.8 \u00c5, C<jats:sub>2V</jats:sub>symmetry for Li<jats:sup>+</jats:sup>\u2013P in the range of 2.8\u20133.3 \u00c5 and C<jats:sub>4V</jats:sub>symmetry for Li<jats:sup>+</jats:sup>\u2013P separations larger than 3.3 \u00c5. Electron correlation effects were found to make an insignificant contribution to binding in the Li<jats:sup>+</jats:sup>/PF<jats:sub>6</jats:sub><jats:sup>\u2212</jats:sup>complex. By contrast, analogous studies of PF<jats:sub>6</jats:sub><jats:sup>\u2212</jats:sup>/PF<jats:sub>6</jats:sub><jats:sup>\u2212</jats:sup>and PF<jats:sub>6</jats:sub><jats:sup>\u2212</jats:sup>/dimethyl ether complexes revealed important contributions of electron correlation to the complex interaction energy. A molecular mechanics force field for simulations of PEO/LiPF<jats:sub>6</jats:sub>melts was parameterized to reproduce the geometries and energies of Li<jats:sup>+</jats:sup>/PF<jats:sub>6</jats:sub><jats:sup>\u2212</jats:sup>, PF<jats:sub>6</jats:sub><jats:sup>\u2212</jats:sup>/PF<jats:sub>6</jats:sub><jats:sup>\u2212</jats:sup>, PF<jats:sub>6</jats:sub><jats:sup>\u2212</jats:sup>/dimethylether complexes. Molecular dynamics simulations of PEO/LiPF<jats:sub>6</jats:sub>melts were performed to validate this quantum chemistry\u2010based force field. Accurate reproduction of the increase in solution density with addition of salt was found while the electrical conductivity of PEO/LiPF<jats:sub>6</jats:sub>solutions was found to be within an order of magnitude of the experimental values. \u00a9 2001 John Wiley &amp; Sons, Inc. J Comput Chem 22: 641\u2013654, 2001</jats:p>",
  "DOI": "10.1002/jcc.1033",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2004,
        10,
        27
      ]
    ],
    "date-time": "2004-10-27T20:56:08Z",
    "timestamp": 1098910568000
  },
  "page": "641-654",
  "source": "Crossref",
  "is-referenced-by-count": 76,
  "title": "<i>Ab initio</i>quantum chemistry and molecular dynamics simulations studies of LiPF<sub>6</sub>/poly(ethylene oxide) interactions",
  "prefix": "10.1002",
  "volume": "22",
  "author": [
    {
      "given": "Oleg",
      "family": "Borodin",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "Grant D.",
      "family": "Smith",
      "sequence": "additional",
      "affiliation": []
    },
    {
      "given": "Richard L.",
      "family": "Jaffe",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "311",
  "published-online": {
    "date-parts": [
      [
        2001,
        3,
        20
      ]
    ]
  },
  "reference": [
    {
      "key": "e_1_2_9_2_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/ft9938903187"
    },
    {
      "key": "e_1_2_9_3_2",
      "volume-title": "Polymer Electrocytes",
      "author": "Gray F. M.",
      "year": "1997"
    },
    {
      "key": "e_1_2_9_4_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/cm970075a"
    },
    {
      "key": "e_1_2_9_5_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0013-4686(98)00374-0"
    },
    {
      "key": "e_1_2_9_6_2",
      "doi-asserted-by": "crossref",
      "first-page": "259",
      "DOI": "10.1002/actp.1994.010450401",
      "volume": "45",
      "author": "Muller\u2010Plather F.",
      "year": "1994",
      "journal-title": "Acta Polym"
    },
    {
      "key": "e_1_2_9_7_2",
      "doi-asserted-by": "crossref",
      "first-page": "4745",
      "DOI": "10.1063/1.470611",
      "volume": "103",
      "author": "Muller\u2010Plather F.",
      "year": "1995",
      "journal-title": "J Chem Phys"
    },
    {
      "key": "e_1_2_9_8_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.481767"
    },
    {
      "key": "e_1_2_9_9_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.473433"
    },
    {
      "key": "e_1_2_9_10_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/j100151a021"
    },
    {
      "key": "e_1_2_9_11_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ma9705681"
    },
    {
      "key": "e_1_2_9_12_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ma000452w"
    },
    {
      "key": "e_1_2_9_13_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ma980838v"
    },
    {
      "key": "e_1_2_9_14_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ma991429h"
    },
    {
      "key": "e_1_2_9_15_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp0011443"
    },
    {
      "key": "e_1_2_9_16_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.471033"
    },
    {
      "key": "e_1_2_9_17_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0013-4686(95)91266-B"
    },
    {
      "key": "e_1_2_9_18_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.479609"
    },
    {
      "key": "e_1_2_9_19_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.472975"
    },
    {
      "key": "e_1_2_9_20_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.471538"
    },
    {
      "key": "e_1_2_9_21_2",
      "doi-asserted-by": "crossref",
      "first-page": "151",
      "DOI": "10.1016/0009-2614(90)80069-P",
      "volume": "173",
      "author": "K\u00f6lmer C.",
      "year": "1990",
      "journal-title": "Chem Phys Lett"
    },
    {
      "key": "e_1_2_9_22_2",
      "first-page": "681",
      "volume": "67",
      "author": "Gutsev G. L.",
      "year": "1993",
      "journal-title": "Russian J Phys Chem"
    },
    {
      "key": "e_1_2_9_23_2",
      "first-page": "2193",
      "volume": "42",
      "author": "Becke A. D.",
      "year": "1993",
      "journal-title": "J Chem Phys"
    },
    {
      "key": "e_1_2_9_24_2",
      "unstructured": "Frisch M. J.;Trucks G. W.;Schlegel H. B.;Scuseria G. E.;Robb M. A.;Cheeseman J. R.;Zakrzewski V. G.;Montgomery J. A. Jr.;Stratmann R. E.;Burant J. C.;Dapprich S.;Millam J. M.;Daniels A. D.;Kuden K. N.;Strain M. C.;Farkas O.;Tomas J.;Barone V.;Cossi M.;Cammi R.;Menucci B.;Romelli C.;Adamo C.;Clifford S.;Ochterski J.;Petersson G. A.;Ayala P. Y.;Cui Q.;Morokuma K.;Malick D. K.;Rabuck A. D.;Raghavachari K.;Foresman J. B.;Cioslowski J.;Ortiz J. V.;Stefanov B. B.;Liu G.;Liashenko A.;Piskorz G.;Kormaromi I.;Gomperts R.;Martin R. L.;Fox D. J.;Keith T.;Al\u2010Laham M. A.;Peng C. Y.;Nanayakkara A.;Gonzalez C.;Challacombe M.;Gill P. M. W.;Johnson B. G.;Chen W.;Wong M. W.;Andres J. L.;Head\u2010Gordon M.;Replogle E. S.;Pople J. A.Gaussian 98 (Revision A.7); Gaussian Inc.: Pittsburgh PA 1998."
    },
    {
      "key": "e_1_2_9_25_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.464913"
    },
    {
      "key": "e_1_2_9_25_3",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.46.6671"
    },
    {
      "key": "e_1_2_9_26_2",
      "first-page": "268",
      "volume": "20",
      "author": "Bode H.",
      "year": "1952",
      "journal-title": "Z Inorg Chem"
    },
    {
      "key": "e_1_2_9_27_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.540110311"
    },
    {
      "key": "e_1_2_9_28_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp961417n"
    },
    {
      "key": "e_1_2_9_29_2",
      "first-page": "1007",
      "volume": "98",
      "author": "Dunning T. H.",
      "year": "1987",
      "journal-title": "J Chem Phys"
    },
    {
      "key": "e_1_2_9_30_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.438955"
    },
    {
      "key": "e_1_2_9_31_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/cr00031a007"
    },
    {
      "key": "e_1_2_9_32_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.464913"
    },
    {
      "key": "e_1_2_9_32_3",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.37.785"
    },
    {
      "key": "e_1_2_9_33_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevA.38.3098"
    },
    {
      "key": "e_1_2_9_33_3",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.37.785"
    },
    {
      "key": "e_1_2_9_34_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.456153"
    },
    {
      "key": "e_1_2_9_34_3",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0009-2614(96)00917-7"
    },
    {
      "key": "e_1_2_9_35_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/j100151a020"
    },
    {
      "key": "e_1_2_9_36_2",
      "unstructured": "Borodin O.;Smith G. D.;Jaffe R. L. in preparation."
    },
    {
      "key": "e_1_2_9_37_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00001a001"
    },
    {
      "key": "e_1_2_9_38_2",
      "unstructured": "ChelpG subroutine from the Gaussian 98 package was used. Calculation were performed at the MP2 level with [5s2p1d] basis set for lithium 27 Dunning D95 double zeta basis set augmented with one diffuse and two (d) polarization functions for phosphorus and Dunning D95 basis set augmented with one diffuse and one polarization function for fluorine."
    },
    {
      "key": "e_1_2_9_39_2",
      "volume-title": "CRC Handbook of Chemistry and Physics"
    },
    {
      "key": "e_1_2_9_40_2",
      "doi-asserted-by": "crossref",
      "first-page": "5213",
      "DOI": "10.1021/ma00071a037",
      "volume": "26",
      "author": "Sorensen R. A.",
      "year": "1993",
      "journal-title": "Macromolecules"
    },
    {
      "key": "e_1_2_9_41_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ma9918295"
    },
    {
      "key": "e_1_2_9_42_2",
      "doi-asserted-by": "crossref",
      "DOI": "10.1093/oso/9780198558842.001.0001",
      "volume-title": "The Theory of Intermolecular Forces",
      "author": "Stone A. J.",
      "year": "1996"
    },
    {
      "key": "e_1_2_9_43_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0021-9991(77)90098-5"
    },
    {
      "key": "e_1_2_9_44_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.477414"
    },
    {
      "key": "e_1_2_9_45_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.463137"
    },
    {
      "key": "e_1_2_9_46_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.460259"
    },
    {
      "key": "e_1_2_9_47_2",
      "unstructured": "Petrucci S. private communication."
    },
    {
      "key": "e_1_2_9_48_2",
      "doi-asserted-by": "crossref",
      "first-page": "6296",
      "DOI": "10.1063/1.460418",
      "volume": "94",
      "author": "Schantz S.",
      "year": "1994",
      "journal-title": "J Chem Phys"
    },
    {
      "key": "e_1_2_9_49_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0167-2738(88)90329-3"
    },
    {
      "key": "e_1_2_9_50_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/0953-8984/5/2/003"
    },
    {
      "key": "e_1_2_9_51_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.476163"
    },
    {
      "key": "e_1_2_9_52_2",
      "unstructured": "Ion self\u2010diffusion coefficients and conductivity of PEO (MW=105)/LiPF6solutions were increased byMe/530=3200/530=6 whereMeis the entanglement molecular weight of PEO. Ion self\u2010diffusion coefficients and conductivity of PEO/LiCF3SO4were scaled by 400/530=0.75."
    },
    {
      "key": "e_1_2_9_53_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.476163"
    }
  ],
  "container-title": "Journal of Computational Chemistry",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.1033",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.1033",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        1,
        14
      ]
    ],
    "date-time": "2024-01-14T19:33:27Z",
    "timestamp": 1705260807000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://onlinelibrary.wiley.com/doi/10.1002/jcc.1033"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2001,
        3,
        20
      ]
    ]
  },
  "references-count": 56,
  "journal-issue": {
    "issue": "6",
    "published-print": {
      "date-parts": [
        [
          2001,
          4,
          30
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1002/jcc.1033"
  ],
  "URL": "http://dx.doi.org/10.1002/jcc.1033",
  "relation": {},
  "ISSN": [
    "0192-8651",
    "1096-987X"
  ],
  "subject": [],
  "container-title-short": "J Comput Chem",
  "published": {
    "date-parts": [
      [
        2001,
        3,
        20
      ]
    ]
  }
}