DOI: 10.1063/1.464868. Inclusion of nonequilibrium continuum solvation effects in variational transition state theory

Inclusion of nonequilibrium continuum solvation effects in variational transition state theory

10.1063/1.464868

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We define a general set of effective solvent coordinates for reactions in solution that should be especially well suited for polar solvents. No specific functional form is assumed for the variation of charges with motions along or orthogonal to the reaction coordinate, and as a consequence the formalism allows the treatment of arbitrary reaction types using electronic structure calculations for the solute charge distribution. A critical assumption of the theory is that the nonequilibrium polarization field may be represented in terms of the adiabatic polarization fields that arise for linear geometric displacements. The results are combined with the Cartesian-coordinate canonical variational transition state theory presented previously to provide a general method for including both equilibrium and nonequilibrium solvation effects of a nondissipative, continuum-dielectric solvent in practical calculations of rate constants.

Bibliography

Truhlar, D. G., Schenter, G. K., & Garrett, B. C. (1993). Inclusion of nonequilibrium continuum solvation effects in variational transition state theory. The Journal of Chemical Physics, 98(7), 5756â5770.

Authors 3

Donald G. Truhlar (first)
Gregory K. Schenter (additional)
Bruce C. Garrett (additional)

References 72 Referenced 60

10.1021/j100238a003 / J. Phys. Chem. (1983)
{'key': '2024020704145426300_r1a', 'first-page': '5523', 'volume': '87', 'year': '1983', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1983)
{'key': '2024020704145426300_r1b'}
{'key': '2024020704145426300_r1c'}
{'key': '2024020704145426300_r1d'}
{'key': '2024020704145426300_r1e'}
{'key': '2024020704145426300_r1f', 'first-page': '91', 'volume': '4', 'year': '1991', 'journal-title': 'Chemtracts—Org. Chem.'} / Chemtracts—Org. Chem. (1991)
10.1016/0959-440X(92)90151-V / Curr. Opinion Struct. Biol. (1992)
{'key': '2024020704145426300_r1h'}
10.1039/dc9888500297 / Faraday Discuss. Chem. Soc. (1988)
10.1039/DC9888500309 / Faraday Discuss. Chem. Soc. (1988)
10.1039/dc9888500329 / Faraday Discuss. Chem. Soc. (1988)
{'key': '2024020704145426300_r2c'}
10.1146/annurev.pc.40.100189.000555 / Annu. Rev. Phys. Chem. (1989)
10.1021/cr00011a006 / Chem. Rev. (1992)
10.1063/1.1742724 / J. Chem. Phys. (1956)
{'key': '2024020704145426300_r4'}
10.1063/1.454383 / J. Chem. Phys. (1988)
10.1063/1.437698 / J. Chem. Phys. (1979)
{'key': '2024020704145426300_r6a'}
10.1063/1.454747 / J. Chem. Phys. (1988)
10.1021/j100362a004 / J. Phys. Chem. (1989)
10.1063/1.1730216 / J. Chem. Phys. (1959)
{'key': '2024020704145426300_r9a', 'first-page': '113', 'volume': '21', 'year': '1971', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1971)
{'key': '2024020704145426300_r10'}
{'key': '2024020704145426300_r10a'}
{'key': '2024020704145426300_r10b'}
{'key': '2024020704145426300_r10c', 'first-page': '77', 'volume': '17', 'year': '1983', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. (1983)
10.1021/cr00077a011 / Chem. Rev. (1987)
10.1126/science.249.4968.491 / Science (1990)
10.1021/j100381a029 / J. Phys. Chem. (1990)
10.1002/qua.560360321 / Int. J. Quantum Chem. (1989)
10.1021/j100343a002 / J. Phys. Chem. (1989)
10.1007/BF00527672 / Theor. Chim. Acta (1989)
10.1016/0301-0104(90)80081-8 / Chem. Phys. (1990)
10.1021/ja00165a014 / J. Am. Chem. Soc. (1990)
{'key': '2024020704145426300_r11e', 'first-page': '5809', 'volume': '95', 'year': '1991', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1991)
10.1002/qua.560390404 / Int. J. Quantum Chem. (1991)
10.1016/0009-2614(91)90256-9 / Chem. Phys. Lett. (1991)
10.1063/1.462752 / J. Chem. Phys. (1992)
{'key': '2024020704145426300_r11i', 'first-page': '4068', 'volume': '96', 'year': '1992', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1992)
10.1021/j100189a032 / J. Phys. Chem. (1992)
10.1016/0009-2614(92)80861-5 / Chem. Phys. Lett. (1992)
{'key': '2024020704145426300_r11l', 'first-page': '1748', 'volume': '96', 'year': '1992', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1992)
10.1021/j100183a048 / J. Phys. Chem. (1992)
{'key': '2024020704145426300_r11n'}
10.1016/0301-0104(92)87072-H / Chem. Phys. (1992)
{'key': '2024020704145426300_r11p'}
{'key': '2024020704145426300_r11q'}
10.1063/1.1742723 / J. Chem. Phys. (1956)
10.1080/00268977500101461 / Mol. Phys. (1975)
10.1143/JPSJ.44.602 / J. Phys. Soc. Jpn. (1978)
{'key': '2024020704145426300_r12c'}
{'key': '2024020704145426300_r13'}
10.1063/1.1727528 / J. Chem. Phys. (1966)
10.1063/1.1670460 / J. Chem. Phys. (1968)
10.1021/ja00737a002 / J. Am. Chem. Soc. (1971)
10.1063/1.443130 / J. Chem. Phys. (1982)
10.1021/j100241a008 / J. Phys. Chem. (1983)
10.1063/1.452224 / J. Chem. Phys. (1987)
10.1021/j100471a032 / J. Phys. Chem. (1979)
10.1016/0009-2614(89)87227-6 / Chem. Phys. Lett. (1989)
10.1007/BF00528281 / Theor. Chim. Acta (1964)
10.1021/ja01075a008 / J. Am. Chem. Soc. (1964)
{'key': '2024020704145426300_r19'}
10.1021/ja00165a013 / J. Am. Chem. Soc. (1990)
10.1016/0304-4173(85)90014-X / Biochim. Biophys. Acta (1985)
{'key': '2024020704145426300_r21a'}
{'key': '2024020704145426300_r22'}
{'key': '2024020704145426300_r23'}
10.1063/1.438959 / J. Chem. Phys. (1980)
{'key': '2024020704145426300_r25'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:28 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 2:09 a.m.)
Indexed	1 year, 4 months ago (April 7, 2024, 8:36 a.m.)
Issued	32 years, 4 months ago (April 1, 1993)
Published	32 years, 4 months ago (April 1, 1993)
Published Print	32 years, 4 months ago (April 1, 1993)

Funders 0

None

BibTeX

@article{Truhlar_1993, title={Inclusion of nonequilibrium continuum solvation effects in variational transition state theory}, volume={98}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.464868}, DOI={10.1063/1.464868}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Truhlar, Donald G. and Schenter, Gregory K. and Garrett, Bruce C.}, year={1993}, month=apr, pages={5756–5770} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        4,
        7
      ]
    ],
    "date-time": "2024-04-07T12:36:45Z",
    "timestamp": 1712493405824
  },
  "reference-count": 72,
  "publisher": "AIP Publishing",
  "issue": "7",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1993,
        4,
        1
      ]
    ]
  },
  "abstract": "<jats:p>We define a general set of effective solvent coordinates for reactions in solution that should be especially well suited for polar solvents. No specific functional form is assumed for the variation of charges with motions along or orthogonal to the reaction coordinate, and as a consequence the formalism allows the treatment of arbitrary reaction types using electronic structure calculations for the solute charge distribution. A critical assumption of the theory is that the nonequilibrium polarization field may be represented in terms of the adiabatic polarization fields that arise for linear geometric displacements. The results are combined with the Cartesian-coordinate canonical variational transition state theory presented previously to provide a general method for including both equilibrium and nonequilibrium solvation effects of a nondissipative, continuum-dielectric solvent in practical calculations of rate constants.</jats:p>",
  "DOI": "10.1063/1.464868",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:28:50Z",
    "timestamp": 1027686530000
  },
  "page": "5756-5770",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 60,
  "title": "Inclusion of nonequilibrium continuum solvation effects in variational transition state theory",
  "prefix": "10.1063",
  "volume": "98",
  "author": [
    {
      "given": "Donald G.",
      "family": "Truhlar",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455"
        }
      ]
    },
    {
      "given": "Gregory K.",
      "family": "Schenter",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Molecular Science Research Center, Pacific Northwest Laboratory, Richland, Washington 99352"
        }
      ]
    },
    {
      "given": "Bruce C.",
      "family": "Garrett",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Molecular Science Research Center, Pacific Northwest Laboratory, Richland, Washington 99352"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020704145426300_r1",
      "doi-asserted-by": "crossref",
      "first-page": "2664",
      "DOI": "10.1021/j100238a003",
      "volume": "87",
      "year": "1983",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r1a",
      "first-page": "5523",
      "volume": "87",
      "year": "1983",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r1b"
    },
    {
      "key": "2024020704145426300_r1c"
    },
    {
      "key": "2024020704145426300_r1d"
    },
    {
      "key": "2024020704145426300_r1e"
    },
    {
      "key": "2024020704145426300_r1f",
      "first-page": "91",
      "volume": "4",
      "year": "1991",
      "journal-title": "Chemtracts\u2014Org. Chem."
    },
    {
      "key": "2024020704145426300_r1g",
      "doi-asserted-by": "crossref",
      "first-page": "230",
      "DOI": "10.1016/0959-440X(92)90151-V",
      "volume": "2",
      "year": "1992",
      "journal-title": "Curr. Opinion Struct. Biol."
    },
    {
      "key": "2024020704145426300_r1h"
    },
    {
      "key": "2024020704145426300_r2",
      "doi-asserted-by": "crossref",
      "first-page": "297",
      "DOI": "10.1039/dc9888500297",
      "volume": "85",
      "year": "1988",
      "journal-title": "Faraday Discuss. Chem. Soc."
    },
    {
      "key": "2024020704145426300_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "309",
      "DOI": "10.1039/DC9888500309",
      "volume": "85",
      "year": "1988",
      "journal-title": "Faraday Discuss. Chem. Soc."
    },
    {
      "key": "2024020704145426300_r2b",
      "doi-asserted-by": "crossref",
      "first-page": "329",
      "DOI": "10.1039/dc9888500329",
      "volume": "85",
      "year": "1988",
      "journal-title": "Faraday Discuss. Chem. Soc."
    },
    {
      "key": "2024020704145426300_r2c"
    },
    {
      "key": "2024020704145426300_r2d",
      "doi-asserted-by": "crossref",
      "first-page": "115",
      "DOI": "10.1146/annurev.pc.40.100189.000555",
      "volume": "40",
      "year": "1989",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r2e",
      "doi-asserted-by": "crossref",
      "first-page": "463",
      "DOI": "10.1021/cr00011a006",
      "volume": "92",
      "year": "1992",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "2024020704145426300_r3",
      "doi-asserted-by": "crossref",
      "first-page": "979",
      "DOI": "10.1063/1.1742724",
      "volume": "24",
      "year": "1956",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r4"
    },
    {
      "key": "2024020704145426300_r5",
      "doi-asserted-by": "crossref",
      "first-page": "6853",
      "DOI": "10.1063/1.454383",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r6",
      "doi-asserted-by": "crossref",
      "first-page": "1593",
      "DOI": "10.1063/1.437698",
      "volume": "70",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r6a"
    },
    {
      "key": "2024020704145426300_r7",
      "doi-asserted-by": "crossref",
      "first-page": "6863",
      "DOI": "10.1063/1.454747",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r8",
      "doi-asserted-by": "crossref",
      "first-page": "8138",
      "DOI": "10.1021/j100362a004",
      "volume": "93",
      "year": "1989",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r9",
      "doi-asserted-by": "crossref",
      "first-page": "1426",
      "DOI": "10.1063/1.1730216",
      "volume": "30",
      "year": "1959",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r9a",
      "first-page": "113",
      "volume": "21",
      "year": "1971",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r10"
    },
    {
      "key": "2024020704145426300_r10a"
    },
    {
      "key": "2024020704145426300_r10b"
    },
    {
      "key": "2024020704145426300_r10c",
      "first-page": "77",
      "volume": "17",
      "year": "1983",
      "journal-title": "Int. J. Quantum Chem. Symp."
    },
    {
      "key": "2024020704145426300_r10d",
      "doi-asserted-by": "crossref",
      "first-page": "217",
      "DOI": "10.1021/cr00077a011",
      "volume": "87",
      "year": "1987",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "2024020704145426300_r10e",
      "doi-asserted-by": "crossref",
      "first-page": "491",
      "DOI": "10.1126/science.249.4968.491",
      "volume": "249",
      "year": "1990",
      "journal-title": "Science"
    },
    {
      "key": "2024020704145426300_r10f",
      "doi-asserted-by": "crossref",
      "first-page": "7096",
      "DOI": "10.1021/j100381a029",
      "volume": "94",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r11",
      "doi-asserted-by": "crossref",
      "first-page": "391",
      "DOI": "10.1002/qua.560360321",
      "volume": "36",
      "year": "1989",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024020704145426300_r11a",
      "doi-asserted-by": "crossref",
      "first-page": "2184",
      "DOI": "10.1021/j100343a002",
      "volume": "93",
      "year": "1989",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r11b",
      "doi-asserted-by": "crossref",
      "first-page": "401",
      "DOI": "10.1007/BF00527672",
      "volume": "75",
      "year": "1989",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024020704145426300_r11c",
      "doi-asserted-by": "crossref",
      "first-page": "155",
      "DOI": "10.1016/0301-0104(90)80081-8",
      "volume": "144",
      "year": "1990",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020704145426300_r11d",
      "doi-asserted-by": "crossref",
      "first-page": "3347",
      "DOI": "10.1021/ja00165a014",
      "volume": "112",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020704145426300_r11e",
      "first-page": "5809",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r11f",
      "doi-asserted-by": "crossref",
      "first-page": "561",
      "DOI": "10.1002/qua.560390404",
      "volume": "39",
      "year": "1991",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024020704145426300_r11g",
      "doi-asserted-by": "crossref",
      "first-page": "563",
      "DOI": "10.1016/0009-2614(91)90256-9",
      "volume": "176",
      "year": "1991",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020704145426300_r11h",
      "doi-asserted-by": "crossref",
      "first-page": "5088",
      "DOI": "10.1063/1.462752",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r11i",
      "first-page": "4068",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r11j",
      "doi-asserted-by": "crossref",
      "first-page": "4085",
      "DOI": "10.1021/j100189a032",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r11k",
      "doi-asserted-by": "crossref",
      "first-page": "532",
      "DOI": "10.1016/0009-2614(92)80861-5",
      "volume": "188",
      "year": "1992",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020704145426300_r11l",
      "first-page": "1748",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r11m",
      "doi-asserted-by": "crossref",
      "first-page": "1753",
      "DOI": "10.1021/j100183a048",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r11n"
    },
    {
      "key": "2024020704145426300_r11o",
      "doi-asserted-by": "crossref",
      "first-page": "331",
      "DOI": "10.1016/0301-0104(92)87072-H",
      "volume": "164",
      "year": "1992",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024020704145426300_r11p"
    },
    {
      "key": "2024020704145426300_r11q"
    },
    {
      "key": "2024020704145426300_r12",
      "doi-asserted-by": "crossref",
      "first-page": "966",
      "DOI": "10.1063/1.1742723",
      "volume": "24",
      "year": "1956",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r12a",
      "doi-asserted-by": "crossref",
      "first-page": "1653",
      "DOI": "10.1080/00268977500101461",
      "volume": "29",
      "year": "1975",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020704145426300_r12b",
      "doi-asserted-by": "crossref",
      "first-page": "602",
      "DOI": "10.1143/JPSJ.44.602",
      "volume": "44",
      "year": "1978",
      "journal-title": "J. Phys. Soc. Jpn."
    },
    {
      "key": "2024020704145426300_r12c"
    },
    {
      "key": "2024020704145426300_r13"
    },
    {
      "key": "2024020704145426300_r13a",
      "doi-asserted-by": "crossref",
      "first-page": "4493",
      "DOI": "10.1063/1.1727528",
      "volume": "45",
      "year": "1966",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r13b",
      "doi-asserted-by": "crossref",
      "first-page": "2610",
      "DOI": "10.1063/1.1670460",
      "volume": "49",
      "year": "1968",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r13c",
      "doi-asserted-by": "crossref",
      "first-page": "1840",
      "DOI": "10.1021/ja00737a002",
      "volume": "93",
      "year": "1971",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020704145426300_r13d",
      "doi-asserted-by": "crossref",
      "first-page": "1380",
      "DOI": "10.1063/1.443130",
      "volume": "76",
      "year": "1982",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r14",
      "doi-asserted-by": "crossref",
      "first-page": "3387",
      "DOI": "10.1021/j100241a008",
      "volume": "87",
      "year": "1983",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r15",
      "doi-asserted-by": "crossref",
      "first-page": "1356",
      "DOI": "10.1063/1.452224",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r16",
      "doi-asserted-by": "crossref",
      "first-page": "1079",
      "DOI": "10.1021/j100471a032",
      "volume": "83",
      "year": "1979",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020704145426300_r17",
      "doi-asserted-by": "crossref",
      "first-page": "164",
      "DOI": "10.1016/0009-2614(89)87227-6",
      "volume": "157",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020704145426300_r18",
      "doi-asserted-by": "crossref",
      "first-page": "219",
      "DOI": "10.1007/BF00528281",
      "volume": "2",
      "year": "1964",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024020704145426300_r18a",
      "doi-asserted-by": "crossref",
      "first-page": "4550",
      "DOI": "10.1021/ja01075a008",
      "volume": "86",
      "year": "1964",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020704145426300_r19"
    },
    {
      "key": "2024020704145426300_r20",
      "doi-asserted-by": "crossref",
      "first-page": "3338",
      "DOI": "10.1021/ja00165a013",
      "volume": "112",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020704145426300_r21",
      "doi-asserted-by": "crossref",
      "first-page": "265",
      "DOI": "10.1016/0304-4173(85)90014-X",
      "volume": "811",
      "year": "1985",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "2024020704145426300_r21a"
    },
    {
      "key": "2024020704145426300_r22"
    },
    {
      "key": "2024020704145426300_r23"
    },
    {
      "key": "2024020704145426300_r24",
      "doi-asserted-by": "crossref",
      "first-page": "99",
      "DOI": "10.1063/1.438959",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020704145426300_r25"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/98/7/5756/19278905/5756_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/98/7/5756/19278905/5756_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        7
      ]
    ],
    "date-time": "2024-02-07T07:09:50Z",
    "timestamp": 1707289790000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/98/7/5756/843348/Inclusion-of-nonequilibrium-continuum-solvation"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1993,
        4,
        1
      ]
    ]
  },
  "references-count": 72,
  "journal-issue": {
    "issue": "7",
    "published-print": {
      "date-parts": [
        [
          1993,
          4,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.464868",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1993,
        4,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1993,
        4,
        1
      ]
    ]
  }
}