DOI: 10.1021/ct1004438. Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton

10.1021/ct1004438

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Knight, C., Maupin, C. M., Izvekov, S., & Voth, G. A. (2010). Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton. Journal of Chemical Theory and Computation, 6(10), 3223â3232.

Authors 4

Chris Knight (first)
C. Mark Maupin (additional)
Sergei Izvekov (additional)
Gregory A. Voth (additional)

References 50 Referenced 39

{'key': 'ref1/cit1', 'first-page': '54', 'volume': '58', 'author': 'Grotthuss C. J. T. d.', 'year': '1806', 'journal-title': 'Ann. Chim. (Paris)'} / Ann. Chim. (Paris) by Grotthuss C. J. T. d. (1806)
10.1016/0009-2614(95)00905-J / Chem. Phys. Lett. by Agmon N. (1995)
10.1063/1.469654 / J. Chem. Phys. by Tuckerman M. (1995)
10.1038/17579 / Nature by Marx D. (1999)
10.1002/cphc.200600128 / ChemPhysChem by Marx D. (2006)
10.1002/jcc.20975 / J. Comput. Chem. by Pisani C. (2008)
10.1063/1.3126249 / J. Chem. Phys. by Marsman M. (2009)
10.1021/jp004368u / J. Phys. Chem. A by Duin A. C. T. v. (2001)
10.1002/anie.200802019 / Angew. Chem., Int. Ed. by Senn H. M. (2009)
10.1021/jp9818131 / J. Phys. Chem. B by Schmitt U. W. (1998)
10.1063/1.480032 / J. Chem. Phys. by Schmitt U. W. (1999)
10.1063/1.1497157 / J. Chem. Phys. by Day T. J. F. (2002)
10.1021/ar0402098 / Acc. Chem. Res. by Voth G. A. (2006)
10.1021/jp070104x / J. Phys. Chem. B by Swanson J. M. J. (2007)
10.1021/cr900233f / Chem. Rev. by Marx D. (2010)
10.1021/ja00540a008 / J. Am. Chem. Soc. by Warshel A. (1980)
10.1021/cr00023a010 / Chem. Rev. by Åqvist J. (1993)
10.1146/annurev.biophys.32.110601.141807 / Annu. Rev. Biophys. Biomol. Struct. by Warshel A. (2003)
Warshel, A.InComputer Modeling of Chemical Reactions in Enzymes and Solutions;John Wiley and Sons:New York, NY, 1991; pp1−236.
10.1063/1.1530585 / J. Chem. Phys. by Guo Y. (2003)
10.1021/jp9093645 / J. Phys. Chem. C by Nelson K. V. (2010)
10.1063/1.480846 / J. Chem. Phys. by Kim Y. (2000)
{'issue': '11', 'key': 'ref23/cit23', 'first-page': '2925', 'volume': '5', 'author': 'Higashi M.', 'year': '2009', 'journal-title': 'JCTC'} / JCTC by Higashi M. (2009)
10.1021/jp8036318 / J. Phys. Chem. B by Wu Y. (2008)
10.1016/S0006-3495(01)76140-1 / Biophys. J. by Brewer M. L. (2001)
10.1021/jp053596r / J. Phys. Chem. A by Maupin C. M. (2006)
10.1021/ja8091938 / J. Am. Chem. Soc. by Maupin C. M. (2009)
10.1209/0295-5075/26/8/005 / Eruophys. Lett. by Ercolessi F. (1994)
10.1063/1.1513312 / J. Chem. Phys. by Tangney P. (2002)
10.1063/1.1739396 / J. Chem. Phys. by Izvekov S. (2004)
10.1021/jp0456685 / J. Phys. Chem. B by Izvekov S. (2005)
{'key': 'ref32/cit32', 'first-page': '301', 'volume-title': 'Modern Methods and Algorithms of Quantum Chemistry', 'author': 'Marx D.', 'year': '2000'} / Modern Methods and Algorithms of Quantum Chemistry by Marx D. (2000)
10.1063/1.480732 / J. Chem. Phys. by Boese A. D. (2000)
10.1063/1.1961443 / J. Chem. Phys. by Izvekov S. (2005)
10.1063/1.1828433 / J. Chem. Phys. by VandeVondele J. (2005)
10.1103/PhysRevB.43.1993 / Phys. Rev. B by Troullier N. (1991)
10.1063/1.1630560 / J. Chem. Phys. by Grossman J. C. (2004)
10.1021/jp1010555 / J. Phys. Chem. B by Maupin C. M. (2010)
10.1016/S0263-7855(96)00043-4 / J. Mol. Graphics by Smith W. (1996)
LAMMPS,http://lammps.sandia.gov(accessed February 1, 2010) .
10.1006/jcph.1995.1039 / J. Comput. Phys. by Plimpton S. J. (1995)
10.1063/1.447334 / J. Chem. Phys. by Nosé S. (1984)
10.1063/1.3153871 / J. Chem. Phys. by Yoo S. (2009)
10.1063/1.2136877 / J. Chem. Phys. by Wu Y. (2006)
10.1021/jp804018y / J. Phys. Chem. B by Markovitch O. (2008)
Frenkel, D.; Smit, B.InUnderstanding Molecular Simulation: From Algorithms to Applications,2nded.Academic Press:San Diego, CA, 2002; pp291−316.
10.1093/comjnl/7.4.308 / Comput. J. by Nelder J. A. (1965)
10.1039/dc9786600199 / Faraday Discuss. Chem. Soc. by Krynicki K. (1978)
10.1063/1.1961443 / J. Chem. Phys. by Izvekov S. (2005)
10.1039/f19747000253 / J. Chem. Soc., Faraday Trans. by Roberts N. K. (1974)

Dates

Type	When
Created	14 years, 11 months ago (Sept. 23, 2010, 3:57 p.m.)
Deposited	2 years, 4 months ago (April 15, 2023, 10:20 p.m.)
Indexed	2 weeks, 4 days ago (Aug. 20, 2025, 9:22 a.m.)
Issued	14 years, 11 months ago (Sept. 23, 2010)
Published	14 years, 11 months ago (Sept. 23, 2010)
Published Online	14 years, 11 months ago (Sept. 23, 2010)
Published Print	14 years, 10 months ago (Oct. 12, 2010)

Funders 0

None

BibTeX

@article{Knight_2010, title={Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton}, volume={6}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct1004438}, DOI={10.1021/ct1004438}, number={10}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Knight, Chris and Maupin, C. Mark and Izvekov, Sergei and Voth, Gregory A.}, year={2010}, month=sep, pages={3223–3232} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        20
      ]
    ],
    "date-time": "2025-08-20T13:22:35Z",
    "timestamp": 1755696155666
  },
  "reference-count": 50,
  "publisher": "American Chemical Society (ACS)",
  "issue": "10",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2010,
        10,
        12
      ]
    ]
  },
  "DOI": "10.1021/ct1004438",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2010,
        9,
        23
      ]
    ],
    "date-time": "2010-09-23T19:57:34Z",
    "timestamp": 1285271854000
  },
  "page": "3223-3232",
  "source": "Crossref",
  "is-referenced-by-count": 39,
  "title": "Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton",
  "prefix": "10.1021",
  "volume": "6",
  "author": [
    {
      "given": "Chris",
      "family": "Knight",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, James Franck Institute, and Computation Institute, University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States, and Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States"
        }
      ]
    },
    {
      "given": "C. Mark",
      "family": "Maupin",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, James Franck Institute, and Computation Institute, University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States, and Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States"
        }
      ]
    },
    {
      "given": "Sergei",
      "family": "Izvekov",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, James Franck Institute, and Computation Institute, University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States, and Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States"
        }
      ]
    },
    {
      "given": "Gregory A.",
      "family": "Voth",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, James Franck Institute, and Computation Institute, University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States, and Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112, United States"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2010,
        9,
        23
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "first-page": "54",
      "volume": "58",
      "author": "Grotthuss C. J. T. d.",
      "year": "1806",
      "journal-title": "Ann. Chim. (Paris)"
    },
    {
      "key": "ref2/cit2",
      "doi-asserted-by": "crossref",
      "first-page": "456",
      "DOI": "10.1016/0009-2614(95)00905-J",
      "volume": "244",
      "author": "Agmon N.",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "issue": "1",
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "150",
      "DOI": "10.1063/1.469654",
      "volume": "103",
      "author": "Tuckerman M.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "601",
      "DOI": "10.1038/17579",
      "volume": "397",
      "author": "Marx D.",
      "year": "1999",
      "journal-title": "Nature"
    },
    {
      "issue": "9",
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "1848",
      "DOI": "10.1002/cphc.200600128",
      "volume": "7",
      "author": "Marx D.",
      "year": "2006",
      "journal-title": "ChemPhysChem"
    },
    {
      "issue": "13",
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "2113",
      "DOI": "10.1002/jcc.20975",
      "volume": "29",
      "author": "Pisani C.",
      "year": "2008",
      "journal-title": "J. Comput. Chem."
    },
    {
      "issue": "18",
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "184103",
      "DOI": "10.1063/1.3126249",
      "volume": "130",
      "author": "Marsman M.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "41",
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "9396",
      "DOI": "10.1021/jp004368u",
      "volume": "105",
      "author": "Duin A. C. T. v.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "issue": "7",
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "1198",
      "DOI": "10.1002/anie.200802019",
      "volume": "48",
      "author": "Senn H. M.",
      "year": "2009",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "issue": "29",
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "5547",
      "DOI": "10.1021/jp9818131",
      "volume": "102",
      "author": "Schmitt U. W.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "20",
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "9361",
      "DOI": "10.1063/1.480032",
      "volume": "111",
      "author": "Schmitt U. W.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "12",
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "5839",
      "DOI": "10.1063/1.1497157",
      "volume": "117",
      "author": "Day T. J. F.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "2",
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "143",
      "DOI": "10.1021/ar0402098",
      "volume": "39",
      "author": "Voth G. A.",
      "year": "2006",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "issue": "17",
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "4300",
      "DOI": "10.1021/jp070104x",
      "volume": "111",
      "author": "Swanson J. M. J.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "2174",
      "DOI": "10.1021/cr900233f",
      "volume": "110",
      "author": "Marx D.",
      "year": "2010",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "6218",
      "DOI": "10.1021/ja00540a008",
      "volume": "102",
      "author": "Warshel A.",
      "year": "1980",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "2523",
      "DOI": "10.1021/cr00023a010",
      "volume": "93",
      "author": "\u00c5qvist J.",
      "year": "1993",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "425",
      "DOI": "10.1146/annurev.biophys.32.110601.141807",
      "volume": "32",
      "author": "Warshel A.",
      "year": "2003",
      "journal-title": "Annu. Rev. Biophys. Biomol. Struct."
    },
    {
      "key": "ref19/cit19",
      "unstructured": "Warshel, A.InComputer Modeling of Chemical Reactions in Enzymes and Solutions;John Wiley and Sons:New York, NY, 1991; pp1\u2212236."
    },
    {
      "issue": "4",
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "1673",
      "DOI": "10.1063/1.1530585",
      "volume": "118",
      "author": "Guo Y.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "2",
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "1154",
      "DOI": "10.1021/jp9093645",
      "volume": "114",
      "author": "Nelson K. V.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "issue": "6",
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "2718",
      "DOI": "10.1063/1.480846",
      "volume": "112",
      "author": "Kim Y.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "11",
      "key": "ref23/cit23",
      "first-page": "2925",
      "volume": "5",
      "author": "Higashi M.",
      "year": "2009",
      "journal-title": "JCTC"
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "7146",
      "DOI": "10.1021/jp8036318",
      "volume": "112",
      "author": "Wu Y.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "4",
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "1691",
      "DOI": "10.1016/S0006-3495(01)76140-1",
      "volume": "80",
      "author": "Brewer M. L.",
      "year": "2001",
      "journal-title": "Biophys. J."
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "631",
      "DOI": "10.1021/jp053596r",
      "volume": "110",
      "author": "Maupin C. M.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "issue": "22",
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "7598",
      "DOI": "10.1021/ja8091938",
      "volume": "131",
      "author": "Maupin C. M.",
      "year": "2009",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "8",
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "583",
      "DOI": "10.1209/0295-5075/26/8/005",
      "volume": "26",
      "author": "Ercolessi F.",
      "year": "1994",
      "journal-title": "Eruophys. Lett."
    },
    {
      "issue": "19",
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "8898",
      "DOI": "10.1063/1.1513312",
      "volume": "117",
      "author": "Tangney P.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "23",
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "10896",
      "DOI": "10.1063/1.1739396",
      "volume": "120",
      "author": "Izvekov S.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "14",
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "6573",
      "DOI": "10.1021/jp0456685",
      "volume": "109",
      "author": "Izvekov S.",
      "year": "2005",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref32/cit32",
      "first-page": "301",
      "volume-title": "Modern Methods and Algorithms of Quantum Chemistry",
      "author": "Marx D.",
      "year": "2000"
    },
    {
      "issue": "4",
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "1670",
      "DOI": "10.1063/1.480732",
      "volume": "112",
      "author": "Boese A. D.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "044505",
      "DOI": "10.1063/1.1961443",
      "volume": "123",
      "author": "Izvekov S.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "014515",
      "DOI": "10.1063/1.1828433",
      "volume": "112",
      "author": "VandeVondele J.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "3",
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "1993",
      "DOI": "10.1103/PhysRevB.43.1993",
      "volume": "43",
      "author": "Troullier N.",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "300",
      "DOI": "10.1063/1.1630560",
      "volume": "1120",
      "author": "Grossman J. C.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "20",
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "6922",
      "DOI": "10.1021/jp1010555",
      "volume": "114",
      "author": "Maupin C. M.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "3",
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "136",
      "DOI": "10.1016/S0263-7855(96)00043-4",
      "volume": "14",
      "author": "Smith W.",
      "year": "1996",
      "journal-title": "J. Mol. Graphics"
    },
    {
      "key": "ref41/cit41",
      "unstructured": "LAMMPS,http://lammps.sandia.gov(accessed February 1, 2010) ."
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1006/jcph.1995.1039",
      "volume": "117",
      "author": "Plimpton S. J.",
      "year": "1995",
      "journal-title": "J. Comput. Phys."
    },
    {
      "issue": "1",
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "511",
      "DOI": "10.1063/1.447334",
      "volume": "81",
      "author": "Nos\u00e9 S.",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "22",
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "221102",
      "DOI": "10.1063/1.3153871",
      "volume": "130",
      "author": "Yoo S.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "2",
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "024503",
      "DOI": "10.1063/1.2136877",
      "volume": "124",
      "author": "Wu Y.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "31",
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "9456",
      "DOI": "10.1021/jp804018y",
      "volume": "112",
      "author": "Markovitch O.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref47/cit47",
      "unstructured": "Frenkel, D.; Smit, B.InUnderstanding Molecular Simulation: From Algorithms to Applications,2nded.Academic Press:San Diego, CA, 2002; pp291\u2212316."
    },
    {
      "issue": "4",
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "308",
      "DOI": "10.1093/comjnl/7.4.308",
      "volume": "7",
      "author": "Nelder J. A.",
      "year": "1965",
      "journal-title": "Comput. J."
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "199",
      "DOI": "10.1039/dc9786600199",
      "volume": "66",
      "author": "Krynicki K.",
      "year": "1978",
      "journal-title": "Faraday Discuss. Chem. Soc."
    },
    {
      "issue": "4",
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "044505",
      "DOI": "10.1063/1.1961443",
      "volume": "123",
      "author": "Izvekov S.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "70",
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "253",
      "DOI": "10.1039/f19747000253",
      "volume": "1",
      "author": "Roberts N. K.",
      "year": "1974",
      "journal-title": "J. Chem. Soc., Faraday Trans."
    }
  ],
  "container-title": "Journal of Chemical Theory and Computation",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ct1004438",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        16
      ]
    ],
    "date-time": "2023-04-16T02:20:11Z",
    "timestamp": 1681611611000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ct1004438"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2010,
        9,
        23
      ]
    ]
  },
  "references-count": 50,
  "journal-issue": {
    "issue": "10",
    "published-print": {
      "date-parts": [
        [
          2010,
          10,
          12
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ct1004438"
  ],
  "URL": "http://dx.doi.org/10.1021/ct1004438",
  "relation": {},
  "ISSN": [
    "1549-9618",
    "1549-9626"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Theory Comput.",
  "published": {
    "date-parts": [
      [
        2010,
        9,
        23
      ]
    ]
  }
}