DOI: 10.1021/jp502922c. Understanding the Rates and Molecular Mechanism of Water-Exchange around Aqueous Ions Using Molecular Simulations

Understanding the Rates and Molecular Mechanism of Water-Exchange around Aqueous Ions Using Molecular Simulations

10.1021/jp502922c

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Annapureddy, H. V. R., & Dang, L. X. (2014). Understanding the Rates and Molecular Mechanism of Water-Exchange around Aqueous Ions Using Molecular Simulations. The Journal of Physical Chemistry B, 118(30), 8917â8927.

Authors 2

Harsha V. R. Annapureddy (first)
Liem X. Dang (additional)

References 85 Referenced 22

10.1021/cr00019a014 / Chem. Rev. by Ohtaki H. (1993)
10.1016/j.bpc.2006.04.009 / Biophys. Chem. by Soper A. K. (2006)
10.1063/1.1605947 / J. Chem. Phys. by Botti A. (2003)
10.1063/1.3533958 / J. Chem. Phys. by Waluyo I. (2011)
{'issue': '25', 'key': 'ref5/cit5', 'first-page': '4455', 'volume': '8', 'author': 'Howell I.', 'year': '1996', 'journal-title': 'J. Phys.: Condens. Mater.'} / J. Phys.: Condens. Mater. by Howell I. (1996)
10.1063/1.1342815 / J. Chem. Phys. by Lyubartsev A. P. (2001)
10.1016/j.bpc.2006.07.002 / Biophys. Chem. by Varma S. (2006)
10.1021/ja9924750 / J. Am. Chem. Soc. by Rempe S. B. (2000)
10.1021/ct300091w / J. Chem. Theory Comput. by Rowley C. N. (2012)
10.1039/FT9938900713 / J. Chem. Soc., Faraday Trans. 1 by Marcus Y. (1993)
10.1039/FT9918702995 / J. Chem. Soc., Faraday Trans. 1 by Marcus Y. (1991)
10.1039/f19878302985 / J. Chem. Soc., Faraday Trans. 1 by Marcus Y. (1987)
10.1039/f19878300339 / J. Chem. Soc., Faraday Trans. 1 by Marcus Y. (1987)
10.1063/1.3137054 / J. Chem. Phys. by Leung K. (2009)
{'key': 'ref15/cit15', 'first-page': '71', 'volume-title': 'Annual Reports in Computational Chemistry', 'volume': '8', 'author': 'Rogers D. M.', 'year': '2012'} / Annual Reports in Computational Chemistry by Rogers D. M. (2012)
10.1063/1.1587122 / J. Chem. Phys. by Asthagiri D. (2003)
10.1063/1.3280816 / J. Chem. Phys. by Rogers D. M. (2010)
10.1016/0167-7322(95)92818-V / J. Mol. Liq. by Ando K. (1995)
10.1039/fd9950200435 / Faraday Discuss. by Ando K. (1995)
{'issue': '1', 'key': 'ref20/cit20', 'first-page': '67', 'volume': '45', 'author': 'Hrovat M. I.', 'year': '1981', 'journal-title': 'J. Magn. Reson.'} / J. Magn. Reson. by Hrovat M. I. (1981)
{'issue': '1', 'key': 'ref21/cit21', 'first-page': '62', 'volume': '44', 'author': 'Hrovat M. I.', 'year': '1981', 'journal-title': 'J. Magn. Reson.'} / J. Magn. Reson. by Hrovat M. I. (1981)
{'key': 'ref22/cit22', 'volume-title': 'Studies in Inorganic Chemistry 7: Inorganic High Pressure Chemistry, Kinetics and Measurements', 'author': 'van Eldik R.', 'year': '1986'} / Studies in Inorganic Chemistry 7: Inorganic High Pressure Chemistry, Kinetics and Measurements by van Eldik R. (1986)
10.1088/0022-3719/20/34/011 / J. Phys. C: Solid State Phys. by Salmon P. S. (1987)
10.1103/PhysRevA.31.1913 / Phys. Rev. A by Teixeira J. (1985)
10.1021/j100439a017 / J. Phys. Chem. by Gilligan T. J. (1980)
{'key': 'ref26/cit26', 'volume-title': 'Dynamic NMR Spectroscopy', 'author': 'Sandstrom J.', 'year': '1983'} / Dynamic NMR Spectroscopy by Sandstrom J. (1983)
10.1016/S0898-8838(05)57007-7 / Advances in Inorganic Chemistry: Including Bioinorganic Studies by Helm L. (2005)
{'key': 'ref28/cit28', 'volume-title': 'Ligand Substitution Processes', 'author': 'Langford C. H. G.', 'year': '1965'} / Ligand Substitution Processes by Langford C. H. G. (1965)
10.1021/cr030726o / Chem. Rev. by Helm L. (2005)
10.1016/S0010-8545(99)90232-1 / Coord. Chem. Rev. by Helm L. (1999)
Bopp, P. A.InAqueous Ionic Solutions,Bellissent-Funel, M.C.; Neilson, G.W., Eds.Reidel:Dordrechl, 1987; NATO AS1 Vol.C205, p359and references cited therein.
10.1021/j150643a008 / J. Phys. Chem. by Impey R. W. (1983)
10.1021/jp980642x / J. Phys. Chem. B by Koneshan S. (1998)
10.1063/1.468323 / J. Chem. Phys. by Lee S. H. (1994)
10.1021/jp953050c / J. Phys. Chem. by Lee S. H. (1996)
10.1021/ja00098a033 / J. Am. Chem. Soc. by Akesson R. (1994)
10.1021/j100205a034 / J. Phys. Chem. by Akesson R. (1992)
10.1021/cr030715v / Chem. Rev. by Rotzinger F. P. (2005)
10.1002/1522-2675(20001108)83:11<3006::AID-HLCA3006>3.0.CO;2-P / Helv. Chim. Acta by Rotzinger F. P. (2000)
10.1021/ja9635950 / J. Am. Chem. Soc. by Rotzinger F. P. (1997)
10.1021/ja960184a / J. Am. Chem. Soc. by Rotzinger F. P. (1996)
10.1021/ja980571f / J. Am. Chem. Soc. by Kowall T. (1998)
10.1021/ic035096n / Inorg. Chem. by De Vito D. (2004)
{'issue': '47', 'key': 'ref44/cit44', 'first-page': '9411', 'volume': '8', 'author': 'Rey R.', 'year': '1996', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Rey R. (1996)
10.1021/jp953429z / J. Phys. Chem. by Rey R. (1996)
10.1021/jp027230f / J. Phys. Chem. B by Spangberg D. (2003)
10.1021/jp802033r / J. Phys. Chem. B by Laage D. (2008)
10.1063/1.1863172 / J. Chem. Phys. by Moller K. B. (2005)
10.1021/jp973465t / J. Phys. Chem. B by Hermansson K. (1998)
10.1016/S0009-2614(97)88043-8 / Chem. Phys. Lett. by Spangberg D. (1997)
10.1021/ja066022o / J. Am. Chem. Soc. by Rustad J. R. (2006)
10.1063/1.3224737 / J. Chem. Phys. by Kerisit S. (2009)
10.1021/jp983706c / J. Phys. Chem. B by Buchner R. (1999)
10.1021/jp034870p / J. Phys. Chem. B by Buchner R. (2004)
10.1021/jp909132a / J. Phys. Chem. A by Callahan K. M. (2010)
10.1002/(SICI)1097-458X(199711)35:11<765::AID-OMR169>3.0.CO;2-F / Magn. Reson. Chem. by Bleuzen A. (1997)
10.1021/j100190a104 / J. Phys. Chem. by Rey R. (1992)
10.1016/0301-0104(91)87019-R / Chem. Phys. by Guardia E. (1991)
10.1146/annurev.pc.36.100185.003041 / Annu. Rev. Phys. Chem. by Hynes J. T. (1985)
10.1021/jp9614557 / J. Phys. Chem. A by Das A. K. (1997)
10.1063/1.459437 / J. Chem. Phys. by Ciccotti G. (1990)
10.1063/1.454030 / J. Chem. Phys. by Zichi D. A. (1988)
10.1063/1.436049 / J. Chem. Phys. by Chandler D. (1978)
Case, D. A.; Darden, T. A.; Cheatham, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Pearlman, D. A.; Crowley, M.; Walker, R. C.; Zhang, W.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Wong, K. F.; Paesani, F.; Wu, X.; Brozell, S.; Tsui, V.; Gohlke, H.; Yang, L.; Tan, C.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Mathews, D. H.; Schafmeister, C.; Ross, W. S.; Kollman, P. A.Amber 9;University of California:San Francisco, 2006.
10.1063/1.473820 / J. Chem. Phys. by Dang L. X. (1997)
10.1021/jp021871t / J. Phys. Chem. B by Dang L. X. (2002)
10.1063/1.470117 / J. Chem. Phys. by Essmann U. (1995)
10.1016/0021-9991(77)90098-5 / J. Comput. Phys. by Ryckaert J. P. (1977)
{'issue': '8', 'key': 'ref69/cit69', 'volume': '139', 'author': 'Dang L. X.', 'year': '2013', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Dang L. X. (2013)
10.1021/jp500402j
{'key': 'ref71/cit71', 'volume-title': 'Water: A Comprehensive Treatise', 'volume': '3', 'author': 'Hertz H. G.', 'year': '1973'} / Water: A Comprehensive Treatise by Hertz H. G. (1973)
10.1021/jp984837g / J. Phys. Chem. B by Geissler P. L. (1999)
10.1021/j100036a001 / J. Phys. Chem. by Gai H. (1995)
10.1063/1.472612 / J. Chem. Phys. by Gai H. (1996)
10.1063/1.448641 / J. Chem. Phys. by Kuharski R. A. (1985)
{'key': 'ref75/cit75', 'first-page': 'A153', 'volume': '12', 'author': 'Marx D.', 'year': '2000', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Marx D. (2000)
10.1063/1.3298879 / J. Chem. Phys. by Vega C. (2012)
10.1063/1.470962 / J. Chem. Phys. by Lobaugh J. (1996)
10.1146/annurev-physchem-040412-110122 / Annu. Rev. Phys. Chem. by Habershon S. (2013)
10.1063/1.3283900 / J. Chem. Phys. by Zhao Z. (2010)
10.1016/j.bpj.2010.09.019 / Biophys. J. by Varma S. (2010)
10.1063/1.4736851 / J. Chem. Phys. by Soniat M. (2012)
10.1021/jp309300b / J. Phys. Chem. B by Ballard A. J. (2012)
10.1021/ct4009798 / J. Chem. Theory Comp. by Mullen R. G. (2014)
10.1016/j.cplett.2012.10.051 / Chem. Phys. Lett. by Peters B. (2012)

Dates

Type	When
Created	11 years, 2 months ago (June 9, 2014, 5:06 a.m.)
Deposited	2 years, 4 months ago (April 24, 2023, 3:15 a.m.)
Indexed	1 month, 1 week ago (July 16, 2025, 8:54 a.m.)
Issued	11 years, 2 months ago (June 20, 2014)
Published	11 years, 2 months ago (June 20, 2014)
Published Online	11 years, 2 months ago (June 20, 2014)
Published Print	11 years ago (July 31, 2014)

Funders 0

None

BibTeX

@article{Annapureddy_2014, title={Understanding the Rates and Molecular Mechanism of Water-Exchange around Aqueous Ions Using Molecular Simulations}, volume={118}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp502922c}, DOI={10.1021/jp502922c}, number={30}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Annapureddy, Harsha V. R. and Dang, Liem X.}, year={2014}, month=jun, pages={8917–8927} }

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      "author": "Waluyo I.",
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    {
      "issue": "25",
      "key": "ref5/cit5",
      "first-page": "4455",
      "volume": "8",
      "author": "Howell I.",
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      "journal-title": "J. Phys.: Condens. Mater."
    },
    {
      "issue": "7",
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "3120",
      "DOI": "10.1063/1.1342815",
      "volume": "114",
      "author": "Lyubartsev A. P.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "3",
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "192",
      "DOI": "10.1016/j.bpc.2006.07.002",
      "volume": "124",
      "author": "Varma S.",
      "year": "2006",
      "journal-title": "Biophys. Chem."
    },
    {
      "issue": "5",
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "966",
      "DOI": "10.1021/ja9924750",
      "volume": "122",
      "author": "Rempe S. B.",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "10",
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "3526",
      "DOI": "10.1021/ct300091w",
      "volume": "8",
      "author": "Rowley C. N.",
      "year": "2012",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "issue": "4",
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "713",
      "DOI": "10.1039/FT9938900713",
      "volume": "89",
      "author": "Marcus Y.",
      "year": "1993",
      "journal-title": "J. Chem. Soc., Faraday Trans. 1"
    },
    {
      "issue": "18",
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "2995",
      "DOI": "10.1039/FT9918702995",
      "volume": "87",
      "author": "Marcus Y.",
      "year": "1991",
      "journal-title": "J. Chem. Soc., Faraday Trans. 1"
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "2985",
      "DOI": "10.1039/f19878302985",
      "volume": "83",
      "author": "Marcus Y.",
      "year": "1987",
      "journal-title": "J. Chem. Soc., Faraday Trans. 1"
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "339",
      "DOI": "10.1039/f19878300339",
      "volume": "83",
      "author": "Marcus Y.",
      "year": "1987",
      "journal-title": "J. Chem. Soc., Faraday Trans. 1"
    },
    {
      "issue": "20",
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "DOI": "10.1063/1.3137054",
      "volume": "130",
      "author": "Leung K.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref15/cit15",
      "first-page": "71",
      "volume-title": "Annual Reports in Computational Chemistry",
      "volume": "8",
      "author": "Rogers D. M.",
      "year": "2012"
    },
    {
      "issue": "5",
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "2702",
      "DOI": "10.1063/1.1587122",
      "volume": "119",
      "author": "Asthagiri D.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "1",
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "014505",
      "DOI": "10.1063/1.3280816",
      "volume": "132",
      "author": "Rogers D. M.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "1",
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "25",
      "DOI": "10.1016/0167-7322(95)92818-V",
      "volume": "64",
      "author": "Ando K.",
      "year": "1995",
      "journal-title": "J. Mol. Liq."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "435",
      "DOI": "10.1039/fd9950200435",
      "volume": "102",
      "author": "Ando K.",
      "year": "1995",
      "journal-title": "Faraday Discuss."
    },
    {
      "issue": "1",
      "key": "ref20/cit20",
      "first-page": "67",
      "volume": "45",
      "author": "Hrovat M. I.",
      "year": "1981",
      "journal-title": "J. Magn. Reson."
    },
    {
      "issue": "1",
      "key": "ref21/cit21",
      "first-page": "62",
      "volume": "44",
      "author": "Hrovat M. I.",
      "year": "1981",
      "journal-title": "J. Magn. Reson."
    },
    {
      "key": "ref22/cit22",
      "volume-title": "Studies in Inorganic Chemistry 7: Inorganic High Pressure Chemistry, Kinetics and Measurements",
      "author": "van Eldik R.",
      "year": "1986"
    },
    {
      "issue": "34",
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "5727",
      "DOI": "10.1088/0022-3719/20/34/011",
      "volume": "20",
      "author": "Salmon P. S.",
      "year": "1987",
      "journal-title": "J. Phys. C: Solid State Phys."
    },
    {
      "issue": "3",
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "1913",
      "DOI": "10.1103/PhysRevA.31.1913",
      "volume": "31",
      "author": "Teixeira J.",
      "year": "1985",
      "journal-title": "Phys. Rev. A"
    },
    {
      "issue": "2",
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "208",
      "DOI": "10.1021/j100439a017",
      "volume": "84",
      "author": "Gilligan T. J.",
      "year": "1980",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref26/cit26",
      "volume-title": "Dynamic NMR Spectroscopy",
      "author": "Sandstrom J.",
      "year": "1983"
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "327",
      "DOI": "10.1016/S0898-8838(05)57007-7",
      "volume": "57",
      "author": "Helm L.",
      "year": "2005",
      "journal-title": "Advances in Inorganic Chemistry: Including Bioinorganic Studies"
    },
    {
      "key": "ref28/cit28",
      "volume-title": "Ligand Substitution Processes",
      "author": "Langford C. H. G.",
      "year": "1965"
    },
    {
      "issue": "6",
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "1923",
      "DOI": "10.1021/cr030726o",
      "volume": "105",
      "author": "Helm L.",
      "year": "2005",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "151",
      "DOI": "10.1016/S0010-8545(99)90232-1",
      "volume": "187",
      "author": "Helm L.",
      "year": "1999",
      "journal-title": "Coord. Chem. Rev."
    },
    {
      "key": "ref31/cit31",
      "unstructured": "Bopp, P. A.InAqueous Ionic Solutions,Bellissent-Funel, M.C.; Neilson, G.W., Eds.Reidel:Dordrechl, 1987; NATO AS1 Vol.C205, p359and references cited therein."
    },
    {
      "issue": "25",
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "5071",
      "DOI": "10.1021/j150643a008",
      "volume": "87",
      "author": "Impey R. W.",
      "year": "1983",
      "journal-title": "J. Phys. Chem."
    },
    {
      "issue": "21",
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "4193",
      "DOI": "10.1021/jp980642x",
      "volume": "102",
      "author": "Koneshan S.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "8",
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "6964",
      "DOI": "10.1063/1.468323",
      "volume": "101",
      "author": "Lee S. H.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "4",
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "1420",
      "DOI": "10.1021/jp953050c",
      "volume": "100",
      "author": "Lee S. H.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "issue": "19",
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "8705",
      "DOI": "10.1021/ja00098a033",
      "volume": "116",
      "author": "Akesson R.",
      "year": "1994",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "26",
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "10773",
      "DOI": "10.1021/j100205a034",
      "volume": "96",
      "author": "Akesson R.",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "issue": "6",
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "2003",
      "DOI": "10.1021/cr030715v",
      "volume": "105",
      "author": "Rotzinger F. P.",
      "year": "2005",
      "journal-title": "Chem. Rev."
    },
    {
      "issue": "11",
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "3006",
      "DOI": "10.1002/1522-2675(20001108)83:11<3006::AID-HLCA3006>3.0.CO;2-P",
      "volume": "83",
      "author": "Rotzinger F. P.",
      "year": "2000",
      "journal-title": "Helv. Chim. Acta"
    },
    {
      "issue": "22",
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "5230",
      "DOI": "10.1021/ja9635950",
      "volume": "119",
      "author": "Rotzinger F. P.",
      "year": "1997",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "28",
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "6760",
      "DOI": "10.1021/ja960184a",
      "volume": "118",
      "author": "Rotzinger F. P.",
      "year": "1996",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "26",
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "6569",
      "DOI": "10.1021/ja980571f",
      "volume": "120",
      "author": "Kowall T.",
      "year": "1998",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "3",
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "858",
      "DOI": "10.1021/ic035096n",
      "volume": "43",
      "author": "De Vito D.",
      "year": "2004",
      "journal-title": "Inorg. Chem."
    },
    {
      "issue": "47",
      "key": "ref44/cit44",
      "first-page": "9411",
      "volume": "8",
      "author": "Rey R.",
      "year": "1996",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "issue": "14",
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "5611",
      "DOI": "10.1021/jp953429z",
      "volume": "100",
      "author": "Rey R.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "issue": "18",
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "4470",
      "DOI": "10.1021/jp027230f",
      "volume": "107",
      "author": "Spangberg D.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "26",
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "7697",
      "DOI": "10.1021/jp802033r",
      "volume": "112",
      "author": "Laage D.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "11",
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "DOI": "10.1063/1.1863172",
      "volume": "122",
      "author": "Moller K. B.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "31",
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "6089",
      "DOI": "10.1021/jp973465t",
      "volume": "102",
      "author": "Hermansson K.",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "1",
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "114",
      "DOI": "10.1016/S0009-2614(97)88043-8",
      "volume": "276",
      "author": "Spangberg D.",
      "year": "1997",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "issue": "46",
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "14778",
      "DOI": "10.1021/ja066022o",
      "volume": "128",
      "author": "Rustad J. R.",
      "year": "2006",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "issue": "11",
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "114512",
      "DOI": "10.1063/1.3224737",
      "volume": "131",
      "author": "Kerisit S.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "7",
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "1185",
      "DOI": "10.1021/jp983706c",
      "volume": "103",
      "author": "Buchner R.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "7",
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "2365",
      "DOI": "10.1021/jp034870p",
      "volume": "108",
      "author": "Buchner R.",
      "year": "2004",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "15",
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "5141",
      "DOI": "10.1021/jp909132a",
      "volume": "114",
      "author": "Callahan K. M.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "issue": "11",
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "765",
      "DOI": "10.1002/(SICI)1097-458X(199711)35:11<765::AID-OMR169>3.0.CO;2-F",
      "volume": "35",
      "author": "Bleuzen A.",
      "year": "1997",
      "journal-title": "Magn. Reson. Chem."
    },
    {
      "issue": "11",
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "4712",
      "DOI": "10.1021/j100190a104",
      "volume": "96",
      "author": "Rey R.",
      "year": "1992",
      "journal-title": "J. Phys. Chem."
    },
    {
      "issue": "2",
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "187",
      "DOI": "10.1016/0301-0104(91)87019-R",
      "volume": "155",
      "author": "Guardia E.",
      "year": "1991",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "ref59/cit59",
      "doi-asserted-by": "crossref",
      "first-page": "573",
      "DOI": "10.1146/annurev.pc.36.100185.003041",
      "volume": "36",
      "author": "Hynes J. T.",
      "year": "1985",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "issue": "15",
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "2862",
      "DOI": "10.1021/jp9614557",
      "volume": "101",
      "author": "Das A. K.",
      "year": "1997",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "issue": "10",
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "first-page": "7137",
      "DOI": "10.1063/1.459437",
      "volume": "93",
      "author": "Ciccotti G.",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "4",
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "2513",
      "DOI": "10.1063/1.454030",
      "volume": "88",
      "author": "Zichi D. A.",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "6",
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "first-page": "2959",
      "DOI": "10.1063/1.436049",
      "volume": "68",
      "author": "Chandler D.",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref64/cit64",
      "unstructured": "Case, D. A.; Darden, T. A.; Cheatham, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Pearlman, D. A.; Crowley, M.; Walker, R. C.; Zhang, W.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Wong, K. F.; Paesani, F.; Wu, X.; Brozell, S.; Tsui, V.; Gohlke, H.; Yang, L.; Tan, C.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Mathews, D. H.; Schafmeister, C.; Ross, W. S.; Kollman, P. A.Amber 9;University of California:San Francisco, 2006."
    },
    {
      "issue": "19",
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "8149",
      "DOI": "10.1063/1.473820",
      "volume": "106",
      "author": "Dang L. X.",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "40",
      "key": "ref66/cit66",
      "doi-asserted-by": "crossref",
      "first-page": "10388",
      "DOI": "10.1021/jp021871t",
      "volume": "106",
      "author": "Dang L. X.",
      "year": "2002",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "issue": "19",
      "key": "ref67/cit67",
      "doi-asserted-by": "crossref",
      "first-page": "8577",
      "DOI": "10.1063/1.470117",
      "volume": "103",
      "author": "Essmann U.",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "3",
      "key": "ref68/cit68",
      "doi-asserted-by": "crossref",
      "first-page": "327",
      "DOI": "10.1016/0021-9991(77)90098-5",
      "volume": "23",
      "author": "Ryckaert J. P.",
      "year": "1977",
      "journal-title": "J. Comput. Phys."
    },
    {
      "issue": "8",
      "key": "ref69/cit69",
      "volume": "139",
      "author": "Dang L. X.",
      "year": "2013",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp500402j"
    },
    {
      "key": "ref71/cit71",
      "volume-title": "Water: A Comprehensive Treatise",
      "volume": "3",
      "author": "Hertz H. G.",
      "year": "1973"
    },
    {
      "issue": "18",
      "key": "ref72/cit72",
      "doi-asserted-by": "crossref",
      "first-page": "3706",
      "DOI": "10.1021/jp984837g",
      "volume": "103",
      "author": "Geissler P. L.",
      "year": "1999",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref73/cit73a",
      "doi-asserted-by": "crossref",
      "first-page": "13303",
      "DOI": "10.1021/j100036a001",
      "volume": "99",
      "author": "Gai H.",
      "year": "1995",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref73/cit73b",
      "doi-asserted-by": "crossref",
      "first-page": "8835",
      "DOI": "10.1063/1.472612",
      "volume": "105",
      "author": "Gai H.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref74/cit74",
      "doi-asserted-by": "crossref",
      "first-page": "5164",
      "DOI": "10.1063/1.448641",
      "volume": "82",
      "author": "Kuharski R. A.",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref75/cit75",
      "first-page": "A153",
      "volume": "12",
      "author": "Marx D.",
      "year": "2000",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "ref76/cit76",
      "doi-asserted-by": "crossref",
      "first-page": "046101",
      "DOI": "10.1063/1.3298879",
      "volume": "132",
      "author": "Vega C.",
      "year": "2012",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref77/cit77",
      "doi-asserted-by": "crossref",
      "first-page": "2056",
      "DOI": "10.1063/1.470962",
      "volume": "104",
      "author": "Lobaugh J.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref78/cit78",
      "doi-asserted-by": "crossref",
      "first-page": "387",
      "DOI": "10.1146/annurev-physchem-040412-110122",
      "volume": "64",
      "author": "Habershon S.",
      "year": "2013",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "issue": "1",
      "key": "ref79/cit79",
      "doi-asserted-by": "crossref",
      "first-page": "014502",
      "DOI": "10.1063/1.3283900",
      "volume": "132",
      "author": "Zhao Z.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "10",
      "key": "ref80/cit80",
      "doi-asserted-by": "crossref",
      "first-page": "3394",
      "DOI": "10.1016/j.bpj.2010.09.019",
      "volume": "99",
      "author": "Varma S.",
      "year": "2010",
      "journal-title": "Biophys. J."
    },
    {
      "issue": "4",
      "key": "ref81/cit81",
      "doi-asserted-by": "crossref",
      "DOI": "10.1063/1.4736851",
      "volume": "137",
      "author": "Soniat M.",
      "year": "2012",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "45",
      "key": "ref82/cit82",
      "doi-asserted-by": "crossref",
      "first-page": "13490",
      "DOI": "10.1021/jp309300b",
      "volume": "116",
      "author": "Ballard A. J.",
      "year": "2012",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref83/cit83",
      "doi-asserted-by": "crossref",
      "first-page": "659",
      "DOI": "10.1021/ct4009798",
      "volume": "10",
      "author": "Mullen R. G.",
      "year": "2014",
      "journal-title": "J. Chem. Theory Comp."
    },
    {
      "key": "ref84/cit84",
      "doi-asserted-by": "crossref",
      "first-page": "248",
      "DOI": "10.1016/j.cplett.2012.10.051",
      "volume": "554",
      "author": "Peters B.",
      "year": "2012",
      "journal-title": "Chem. Phys. Lett."
    }
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