DOI: 10.1021/jp037992q. Importance of van der Waals Interactions in QM/MM Simulations

Importance of van der Waals Interactions in QM/MM Simulations

10.1021/jp037992q

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Riccardi, D., Li, G., & Cui, Q. (2004). Importance of van der Waals Interactions in QM/MM Simulations. The Journal of Physical Chemistry B, 108(20), 6467â6478.

Authors 3

Demian Riccardi (first)
Guohui Li (additional)
Qiang Cui (additional)

References 52 Referenced 105

10.1021/jp953665+ / J. Phys. Chem. by Head-Gordon M. (1996)
10.1016/S0959-440X(00)00193-7 / Curr. Opin. Struct. Biol. by Gogonea V. (2001)
{'key': 'jp037992qb00003/jp037992qb00003_1', 'volume-title': 'Computer Modeling of Chemical Reactions in Enzymes and Solution', 'author': 'Warshel A.', 'year': '1991'} / Computer Modeling of Chemical Reactions in Enzymes and Solution by Warshel A. (1991)
10.1002/jcc.540110605 / J. Comput. Chem. by Field M. J. (1990)
Lipkowitz, K. B., Boyd, D. B., Gao, J., Eds.Reviews in ComputationalChemistry VII; VCH: New York, 1995. (10.1002/9780470125830)
10.1146/annurev.biophys.32.110601.141807 / Annu. Rev. Biophys. Biom. by Warshel A. (2003)
10.1021/jp9924124 / J. Phys. Chem. A by Reuter N. (2000)
{'key': 'jp037992qb00008/jp037992qb00008_1', 'first-page': '4721', 'volume': '102', 'author': 'Gao J.', 'year': '1998', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A by Gao J. (1998)
{'key': 'jp037992qb00009/jp037992qb00009_1', 'first-page': '3703', 'volume': '93', 'author': 'Bash P. A.', 'year': '1996', 'journal-title': 'Proc. Natl. Acad. Sci.'} / Proc. Natl. Acad. Sci. by Bash P. A. (1996)
10.1002/(SICI)1096-987X(199603)17:4<386::AID-JCC1>3.0.CO;2-Q / J. Comput. Chem. by Freindorg M. (1996)
{'key': 'jp037992qb00011/jp037992qb00011_1', 'first-page': '10931', 'volume': '104', 'author': 'Luque F. J.', 'year': '2000', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A by Luque F. J. (2000)
10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O / J. Comput. Chem. by Murphy R. B. (2000)
10.1103/PhysRevB.58.7260 / Phys. Rev. B by Elstner M. (1998)
{'issue': '2', 'key': 'jp037992qb00014/jp037992qb00014_1', 'first-page': '585', 'volume': '105', 'author': 'Cui Q.', 'year': '2001', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Cui Q. (2001)
10.1063/1.1329889 / J. Chem. Phys. by Elstner M. (2001)
{'key': 'jp037992qb00016/jp037992qb00016_1', 'first-page': '15038', 'volume': '125', 'author': 'Li G.', 'year': '2003', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Li G. (2003)
{'key': 'jp037992qb00017/jp037992qb00017_1', 'first-page': '14878', 'volume': '124', 'author': 'Zhang X.', 'year': '2002', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. by Zhang X. (2002)
10.1002/jcc.10201 / J. Comput. Chem. by Elstner M. (2003)
{'key': 'jp037992qb00019/jp037992qb00019_1', 'first-page': '926', 'volume': '88', 'author': 'Reed A. E.', 'year': '1988', 'journal-title': 'Chem. Rev.'} / Chem. Rev. by Reed A. E. (1988)
10.1002/jcc.540040211 / J. Comput. Chem. by Brooks B. R. (1983)
{'key': 'jp037992qb00021/jp037992qb00021_1', 'first-page': '3616', 'volume': '102', 'author': 'Jr', 'year': '1998', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Jr (1998)
{'key': 'jp037992qb00022/jp037992qb00022_1', 'volume-title': 'Genetic Algorithms in Search, Optimization, and Machine Learning', 'author': 'Goldberg D. E.', 'year': '1989'} / Genetic Algorithms in Search, Optimization, and Machine Learning by Goldberg D. E. (1989)
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke A. D. (1988)
{'key': 'jp037992qb00024/jp037992qb00024_1', 'first-page': '5652', 'volume': '98', 'author': 'Becke A. D.', 'year': '1993', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Becke A. D. (1993)
{'key': 'jp037992qb00025/jp037992qb00025_1', 'first-page': '789', 'volume': '37', 'author': 'Lee C.', 'year': '1988', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B by Lee C. (1988)
{'key': 'jp037992qb00026/jp037992qb00026_1', 'first-page': '222', 'volume': '28', 'author': 'Haharan P. C.', 'year': '1973', 'journal-title': 'Theor. Chim. Acta'} / Theor. Chim. Acta by Haharan P. C. (1973)
{'key': 'jp037992qb00027/jp037992qb00027_1', 'first-page': '654', 'volume': '72', 'author': 'Krishnan R.', 'year': '1980', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Krishnan R. (1980)
10.1021/ja00037a056 / J. Am. Chem. Soc. by Sim F. (1992)
10.1021/jp980708o / J. Phys. Chem. A by Rablen P. R. (1998)
10.1063/1.477794 / J. Chem. Phys. by Petersson G. A. (1998)
10.1021/cr9800255 / Chem. Rev. by Hobza P. (1999)
10.1063/1.467468 / J. Chem. Phys. by Martyna G. J. (1994)
{'key': 'jp037992qb00034/jp037992qb00034_1', 'first-page': '341', 'volume': '23', 'author': 'Rychaert J. P.', 'year': '1977', 'journal-title': 'J. Comput. Phys.'} / J. Comput. Phys. by Rychaert J. P. (1977)
{'key': 'jp037992qb00035/jp037992qb00035_1', 'first-page': '8653', 'volume': '107', 'author': 'Li G.', 'year': '2003', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Li G. (2003)
10.1021/jp952332+ / J. Phys. Chem. by Dejaegere A. (1996)
{'key': 'jp037992qb00037/jp037992qb00037_1', 'first-page': '14528', 'volume': '107', 'author': 'Li G.', 'year': '2003', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Li G. (2003)
{'key': 'jp037992qb00038/jp037992qb00038_1', 'first-page': '654', 'volume': '72', 'author': 'Lu N.', 'year': '2003', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B by Lu N. (2003)
10.1021/ja0118439 / J. Am. Chem. Soc. by Cui Q. (2002)
10.1016/0021-9991(77)90121-8 / J. Comput. Phys. by Torrie G. (1977)
10.1002/jcc.540130812 / J. Comput. Chem. by Kumar S. (1992)
{'key': 'jp037992qb00042/jp037992qb00042_1', 'first-page': '3471', 'volume': '103', 'author': 'Lyne P. D.', 'year': '1999', 'journal-title': 'J. Phys. Chem. A'} / J. Phys. Chem. A by Lyne P. D. (1999)
10.1021/j100272a006 / J. Phys. Chem. by Rashin A. A. (1985)
10.1021/j100374a057 / J. Phys. Chem. by Roux B. (1990)
10.1063/1.472728 / J. Chem. Phys. by Qian H. (1996)
{'key': 'jp037992qb00046/jp037992qb00046_1', 'first-page': '367', 'volume': '49', 'author': 'Levy R. M.', 'year': '1998', 'journal-title': 'Annu. Rev. Phys. Chem.'} / Annu. Rev. Phys. Chem. by Levy R. M. (1998)
{'key': 'jp037992qb00047/jp037992qb00047_1', 'first-page': '355', 'volume': '70', 'author': 'Chesnoy J.', 'year': '1988', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. by Chesnoy J. (1988)
{'key': 'jp037992qb00048/jp037992qb00048_1', 'first-page': '36', 'volume': '246', 'author': 'Bohr H. G.', 'year': '1999', 'journal-title': 'Chem. Phys.'} / Chem. Phys. by Bohr H. G. (1999)
10.1016/S0301-0104(00)00100-2 / Chem. Phys. by Elstner M. (2000)
10.1016/S0301-0104(00)00375-X / Chem. Phys. by Elstner M. (2001)
{'key': 'jp037992qb00051/jp037992qb00051_1', 'first-page': '103', 'volume': '277', 'author': 'Zhou H. Y.', 'year': '2002', 'journal-title': 'Chem. Phys.'} / Chem. Phys. by Zhou H. Y. (2002)
10.1016/S0166-1280(03)00286-0 / J. Mol. Struct. THEOCHEM by Elstner M. (2003)
{'key': 'jp037992qb00053/jp037992qb00053_1', 'first-page': '51', 'volume': '632', 'author': 'Elstner M.', 'year': '2003', 'journal-title': 'Phys. Stat. Sol. B'} / Phys. Stat. Sol. B by Elstner M. (2003)

Dates

Type	When
Created	21 years, 3 months ago (May 13, 2004, 1:23 a.m.)
Deposited	3 years, 10 months ago (Oct. 3, 2021, 9:36 p.m.)
Indexed	2 months, 3 weeks ago (June 6, 2025, 10:06 a.m.)
Issued	21 years, 4 months ago (April 23, 2004)
Published	21 years, 4 months ago (April 23, 2004)
Published Online	21 years, 4 months ago (April 23, 2004)
Published Print	21 years, 3 months ago (May 1, 2004)

Funders 0

None

BibTeX

@article{Riccardi_2004, title={Importance of van der Waals Interactions in QM/MM Simulations}, volume={108}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp037992q}, DOI={10.1021/jp037992q}, number={20}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Riccardi, Demian and Li, Guohui and Cui, Qiang}, year={2004}, month=apr, pages={6467–6478} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        6,
        6
      ]
    ],
    "date-time": "2025-06-06T14:06:13Z",
    "timestamp": 1749218773161
  },
  "reference-count": 52,
  "publisher": "American Chemical Society (ACS)",
  "issue": "20",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2004,
        5,
        1
      ]
    ]
  },
  "DOI": "10.1021/jp037992q",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2004,
        5,
        13
      ]
    ],
    "date-time": "2004-05-13T05:23:57Z",
    "timestamp": 1084425837000
  },
  "page": "6467-6478",
  "source": "Crossref",
  "is-referenced-by-count": 105,
  "title": "Importance of van der Waals Interactions in QM/MM Simulations",
  "prefix": "10.1021",
  "volume": "108",
  "author": [
    {
      "given": "Demian",
      "family": "Riccardi",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Ave, Madison, Wisconsin 53706"
        }
      ]
    },
    {
      "given": "Guohui",
      "family": "Li",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Ave, Madison, Wisconsin 53706"
        }
      ]
    },
    {
      "given": "Qiang",
      "family": "Cui",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Ave, Madison, Wisconsin 53706"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2004,
        4,
        23
      ]
    ]
  },
  "reference": [
    {
      "key": "jp037992qb00001/jp037992qb00001_1",
      "doi-asserted-by": "crossref",
      "first-page": "13225",
      "DOI": "10.1021/jp953665+",
      "volume": "100",
      "author": "Head-Gordon M.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp037992qb00002/jp037992qb00002_1",
      "doi-asserted-by": "crossref",
      "first-page": "223",
      "DOI": "10.1016/S0959-440X(00)00193-7",
      "volume": "11",
      "author": "Gogonea V.",
      "year": "2001",
      "journal-title": "Curr. Opin. Struct. Biol."
    },
    {
      "key": "jp037992qb00003/jp037992qb00003_1",
      "volume-title": "Computer Modeling of Chemical Reactions in Enzymes and Solution",
      "author": "Warshel A.",
      "year": "1991"
    },
    {
      "issue": "6",
      "key": "jp037992qb00004/jp037992qb00004_1",
      "doi-asserted-by": "crossref",
      "first-page": "733",
      "DOI": "10.1002/jcc.540110605",
      "volume": "11",
      "author": "Field M. J.",
      "year": "1990",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp037992qb00005/jp037992qb00005_1",
      "doi-asserted-by": "crossref",
      "unstructured": "Lipkowitz, K. B., Boyd, D. B., Gao, J., Eds.Reviews in ComputationalChemistry VII; VCH:\u2009 New York, 1995.",
      "DOI": "10.1002/9780470125830"
    },
    {
      "key": "jp037992qb00006/jp037992qb00006_1",
      "doi-asserted-by": "crossref",
      "first-page": "443",
      "DOI": "10.1146/annurev.biophys.32.110601.141807",
      "volume": "32",
      "author": "Warshel A.",
      "year": "2003",
      "journal-title": "Annu. Rev. Biophys. Biom."
    },
    {
      "key": "jp037992qb00007/jp037992qb00007_1",
      "doi-asserted-by": "crossref",
      "first-page": "1735",
      "DOI": "10.1021/jp9924124",
      "volume": "104",
      "author": "Reuter N.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp037992qb00008/jp037992qb00008_1",
      "first-page": "4721",
      "volume": "102",
      "author": "Gao J.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp037992qb00009/jp037992qb00009_1",
      "first-page": "3703",
      "volume": "93",
      "author": "Bash P. A.",
      "year": "1996",
      "journal-title": "Proc. Natl. Acad. Sci."
    },
    {
      "issue": "3",
      "key": "jp037992qb00010/jp037992qb00010_1",
      "doi-asserted-by": "crossref",
      "first-page": "386",
      "DOI": "10.1002/(SICI)1096-987X(199603)17:4<386::AID-JCC1>3.0.CO;2-Q",
      "volume": "17",
      "author": "Freindorg M.",
      "year": "1996",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp037992qb00011/jp037992qb00011_1",
      "first-page": "10931",
      "volume": "104",
      "author": "Luque F. J.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp037992qb00012/jp037992qb00012_1",
      "doi-asserted-by": "crossref",
      "first-page": "1457",
      "DOI": "10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O",
      "volume": "21",
      "author": "Murphy R. B.",
      "year": "2000",
      "journal-title": "J. Comput. Chem."
    },
    {
      "issue": "11",
      "key": "jp037992qb00013/jp037992qb00013_1",
      "doi-asserted-by": "crossref",
      "first-page": "7268",
      "DOI": "10.1103/PhysRevB.58.7260",
      "volume": "58",
      "author": "Elstner M.",
      "year": "1998",
      "journal-title": "Phys. Rev. B"
    },
    {
      "issue": "2",
      "key": "jp037992qb00014/jp037992qb00014_1",
      "first-page": "585",
      "volume": "105",
      "author": "Cui Q.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "12",
      "key": "jp037992qb00015/jp037992qb00015_1",
      "doi-asserted-by": "crossref",
      "first-page": "5155",
      "DOI": "10.1063/1.1329889",
      "volume": "114",
      "author": "Elstner M.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp037992qb00016/jp037992qb00016_1",
      "first-page": "15038",
      "volume": "125",
      "author": "Li G.",
      "year": "2003",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp037992qb00017/jp037992qb00017_1",
      "first-page": "14878",
      "volume": "124",
      "author": "Zhang X.",
      "year": "2002",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp037992qb00018/jp037992qb00018_1",
      "doi-asserted-by": "crossref",
      "first-page": "581",
      "DOI": "10.1002/jcc.10201",
      "volume": "24",
      "author": "Elstner M.",
      "year": "2003",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp037992qb00019/jp037992qb00019_1",
      "first-page": "926",
      "volume": "88",
      "author": "Reed A. E.",
      "year": "1988",
      "journal-title": "Chem. Rev."
    },
    {
      "issue": "2",
      "key": "jp037992qb00020/jp037992qb00020_1",
      "doi-asserted-by": "crossref",
      "first-page": "217",
      "DOI": "10.1002/jcc.540040211",
      "volume": "4",
      "author": "Brooks B. R.",
      "year": "1983",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp037992qb00021/jp037992qb00021_1",
      "first-page": "3616",
      "volume": "102",
      "author": "Jr",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "jp037992qb00022/jp037992qb00022_1",
      "volume-title": "Genetic Algorithms in Search, Optimization, and Machine Learning",
      "author": "Goldberg D. E.",
      "year": "1989"
    },
    {
      "key": "jp037992qb00023/jp037992qb00023_1",
      "doi-asserted-by": "crossref",
      "first-page": "3100",
      "DOI": "10.1103/PhysRevA.38.3098",
      "volume": "38",
      "author": "Becke A. D.",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "jp037992qb00024/jp037992qb00024_1",
      "first-page": "5652",
      "volume": "98",
      "author": "Becke A. D.",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp037992qb00025/jp037992qb00025_1",
      "first-page": "789",
      "volume": "37",
      "author": "Lee C.",
      "year": "1988",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "jp037992qb00026/jp037992qb00026_1",
      "first-page": "222",
      "volume": "28",
      "author": "Haharan P. C.",
      "year": "1973",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "jp037992qb00027/jp037992qb00027_1",
      "first-page": "654",
      "volume": "72",
      "author": "Krishnan R.",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp037992qb00028/jp037992qb00028_1",
      "doi-asserted-by": "crossref",
      "first-page": "4400",
      "DOI": "10.1021/ja00037a056",
      "volume": "114",
      "author": "Sim F.",
      "year": "1992",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp037992qb00029/jp037992qb00029_1",
      "doi-asserted-by": "crossref",
      "first-page": "3797",
      "DOI": "10.1021/jp980708o",
      "volume": "102",
      "author": "Rablen P. R.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp037992qb00030/jp037992qb00030_1",
      "doi-asserted-by": "crossref",
      "first-page": "10579",
      "DOI": "10.1063/1.477794",
      "volume": "109",
      "author": "Petersson G. A.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp037992qb00031/jp037992qb00031_1",
      "doi-asserted-by": "crossref",
      "first-page": "3276",
      "DOI": "10.1021/cr9800255",
      "volume": "99",
      "author": "Hobza P.",
      "year": "1999",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "jp037992qb00033/jp037992qb00033_1",
      "doi-asserted-by": "crossref",
      "first-page": "4189",
      "DOI": "10.1063/1.467468",
      "volume": "101",
      "author": "Martyna G. J.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp037992qb00034/jp037992qb00034_1",
      "first-page": "341",
      "volume": "23",
      "author": "Rychaert J. P.",
      "year": "1977",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "jp037992qb00035/jp037992qb00035_1",
      "first-page": "8653",
      "volume": "107",
      "author": "Li G.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "jp037992qb00036/jp037992qb00036_1",
      "doi-asserted-by": "crossref",
      "first-page": "11164",
      "DOI": "10.1021/jp952332+",
      "volume": "100",
      "author": "Dejaegere A.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp037992qb00037/jp037992qb00037_1",
      "first-page": "14528",
      "volume": "107",
      "author": "Li G.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "jp037992qb00038/jp037992qb00038_1",
      "first-page": "654",
      "volume": "72",
      "author": "Lu N.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "jp037992qb00039/jp037992qb00039_1",
      "doi-asserted-by": "crossref",
      "first-page": "3093",
      "DOI": "10.1021/ja0118439",
      "volume": "124",
      "author": "Cui Q.",
      "year": "2002",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "jp037992qb00040/jp037992qb00040_1",
      "doi-asserted-by": "crossref",
      "first-page": "199",
      "DOI": "10.1016/0021-9991(77)90121-8",
      "volume": "23",
      "author": "Torrie G.",
      "year": "1977",
      "journal-title": "J. Comput. Phys."
    },
    {
      "issue": "8",
      "key": "jp037992qb00041/jp037992qb00041_1",
      "doi-asserted-by": "crossref",
      "first-page": "1021",
      "DOI": "10.1002/jcc.540130812",
      "volume": "13",
      "author": "Kumar S.",
      "year": "1992",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "jp037992qb00042/jp037992qb00042_1",
      "first-page": "3471",
      "volume": "103",
      "author": "Lyne P. D.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "jp037992qb00043/jp037992qb00043_1",
      "doi-asserted-by": "crossref",
      "first-page": "5593",
      "DOI": "10.1021/j100272a006",
      "volume": "89",
      "author": "Rashin A. A.",
      "year": "1985",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp037992qb00044/jp037992qb00044_1",
      "doi-asserted-by": "crossref",
      "first-page": "4688",
      "DOI": "10.1021/j100374a057",
      "volume": "94",
      "author": "Roux B.",
      "year": "1990",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "jp037992qb00045/jp037992qb00045_1",
      "doi-asserted-by": "crossref",
      "first-page": "9298",
      "DOI": "10.1063/1.472728",
      "volume": "105",
      "author": "Qian H.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "jp037992qb00046/jp037992qb00046_1",
      "first-page": "367",
      "volume": "49",
      "author": "Levy R. M.",
      "year": "1998",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "jp037992qb00047/jp037992qb00047_1",
      "first-page": "355",
      "volume": "70",
      "author": "Chesnoy J.",
      "year": "1988",
      "journal-title": "Adv. Chem. Phys."
    },
    {
      "key": "jp037992qb00048/jp037992qb00048_1",
      "first-page": "36",
      "volume": "246",
      "author": "Bohr H. G.",
      "year": "1999",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp037992qb00049/jp037992qb00049_1",
      "doi-asserted-by": "crossref",
      "first-page": "27",
      "DOI": "10.1016/S0301-0104(00)00100-2",
      "volume": "256",
      "author": "Elstner M.",
      "year": "2000",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp037992qb00050/jp037992qb00050_1",
      "doi-asserted-by": "crossref",
      "first-page": "219",
      "DOI": "10.1016/S0301-0104(00)00375-X",
      "volume": "263",
      "author": "Elstner M.",
      "year": "2001",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp037992qb00051/jp037992qb00051_1",
      "first-page": "103",
      "volume": "277",
      "author": "Zhou H. Y.",
      "year": "2002",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "jp037992qb00052/jp037992qb00052_1",
      "doi-asserted-by": "crossref",
      "first-page": "51",
      "DOI": "10.1016/S0166-1280(03)00286-0",
      "volume": "632",
      "author": "Elstner M.",
      "year": "2003",
      "journal-title": "J. Mol. Struct. THEOCHEM"
    },
    {
      "key": "jp037992qb00053/jp037992qb00053_1",
      "first-page": "51",
      "volume": "632",
      "author": "Elstner M.",
      "year": "2003",
      "journal-title": "Phys. Stat. Sol. B"
    }
  ],
  "container-title": "The Journal of Physical Chemistry B",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/jp037992q",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        10,
        4
      ]
    ],
    "date-time": "2021-10-04T01:36:35Z",
    "timestamp": 1633311395000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/jp037992q"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2004,
        4,
        23
      ]
    ]
  },
  "references-count": 52,
  "journal-issue": {
    "issue": "20",
    "published-print": {
      "date-parts": [
        [
          2004,
          5,
          1
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/jp037992q"
  ],
  "URL": "http://dx.doi.org/10.1021/jp037992q",
  "relation": {},
  "ISSN": [
    "1520-6106",
    "1520-5207"
  ],
  "subject": [],
  "container-title-short": "J. Phys. Chem. B",
  "published": {
    "date-parts": [
      [
        2004,
        4,
        23
      ]
    ]
  }
}