Development of New Cd2+ and Pb2+ Lennard-Jones Parameters for Liquid Simulations

Journal of Physical Chemistry B - Tập 111 Số 9 - Trang 2219-2224 - 2007
Alexandre Suman de Araújo1, Milton T. Sonoda1, Oscar E. Piro1, E.E. Castellano1
1Instituto de Física de São Carlos, Universidade de São Paulo, Cx.P. 369 São Carlos, SP, 13566-590, Brazil, and Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata and IFLP (CONICET), C.C. 67, 1900, La Plata, Argentina

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Barrie L. A., 1992, Sci. Total Environ., 122, 1, 10.1016/0048-9697(92)90245-N

MacDonald R. W., 2000, Sci. Total Environ., 254, 93, 10.1016/S0048-9697(00)00434-4

Muir D. C. G., 1992, J. Sci. Total Environ., 122, 75, 10.1016/0048-9697(92)90246-O

Rhue R. D., 1992, Crit. Rev. Environ. Control, 22, 169, 10.1080/10643389209388435

Hare L., 1992, Crit. Rev. Toxicol., 22, 327, 10.3109/10408449209146312

Singh R. P., 1997, Chemosphere, 34, 2467, 10.1016/S0045-6535(97)00087-8

Chiba M., 1992, Bull. WHO, 70, 269

Dudka S., 1999, J. Environ. Sci. Health, Part B, 34, 681, 10.1080/03601239909373221

McLaughlin M. J., 1996, Aust. J. Soil Res., 34, 1, 10.1071/SR9960001

Spry D. J., 1991, Environ. Pollut., 71, 243, 10.1016/0269-7491(91)90034-T

Porter S. K., 2004, Crit. Rev. Environ. Sci. Technol., 34, 495, 10.1080/10643380490492412

Aqvist J., 1990, J. Phys. Chem., 94, 8021, 10.1021/j100384a009

Chandrasekhar J., 1984, J. Am. Chem. Soc., 106, 903, 10.1021/ja00316a012

Reichert D. E., 2001, J. Inorg. Chem., 40, 5223, 10.1021/ic0012118

van Veggel F. C. J. M., 1999, Chem.Eur. J., 5, 90, 10.1002/(SICI)1521-3765(19990104)5:1<90::AID-CHEM90>3.0.CO;2-8

Allinger N. L., 1994, THEOCHEM, 118, 69, 10.1016/S0166-1280(09)80008-0

Rappe A. K., 1992, J. Am. Chem. Soc., 114, 10024, 10.1021/ja00051a040

Babu C. S., 2006, J. Phys. Chem. A, 110, 691, 10.1021/jp054177x

Jorgensen W. L., 1996, J. Am. Chem. Soc., 118, 11225, 10.1021/ja9621760

Oostenbrink C., 2004, J. Comput. Chem., 25, 1656, 10.1002/jcc.20090

Weiner S. J., 1984, J. Am. Chem. Soc., 106, 765, 10.1021/ja00315a051

Jorgensen W. L., 1983, J. Chem. Phys., 79, 926, 10.1063/1.445869

Berendsen H. J. C., 1981, Jerusalem Symposia on Quantum Chemistry and Biochemistry

Berendsen H. J. C., 1987, J. Phys. Chem., 91, 6269, 10.1021/j100308a038

Aqvist J., 1994, Protein Eng., 7, 385, 10.1093/protein/7.3.385

Torrie G. M., 1974, Chem. Phys. Lett., 28, 578, 10.1016/0009-2614(74)80109-0

Burgess J., 1978, Metal ions in solution

Bol W., 1970, J. Appl. Crystallogr., 3, 486, 10.1107/S0021889870006738

Hofer T. S., 2004, J. Chem. Phys., 121, 6406, 10.1063/1.1785781

Kritayakornupong C., 2003, J. Phys. Chem. A, 107, 10330, 10.1021/jp0354548

Allen M. P., 1987, Computer simulation of liquids

Impey R. W., 1983, J. Phys. Chem., 87, 5071, 10.1021/j150643a008

Kirkwood J. G., 1935, J. Chem. Phys., 3, 300, 10.1063/1.1749657

Leach A. R., 2001, Molecular modelling:  principles and applications, 2

Aqvist J., 2002, Acc. Chem. Res., 35, 358, 10.1021/ar010014p

Hansson T., 1998, J. Comput.-Aided Mol. Des., 12, 27, 10.1023/A:1007930623000

Floris F. M., 1997, J. Chem. Phys., 107, 6353, 10.1063/1.474296

Van, 2005, J. Comput. Chem., 26, 1701, 10.1002/jcc.20291

Mahoney M. W., 2001, J. Chem. Phys., 114, 363, 10.1063/1.1329346

Lide D. R., 2003, CRC Handbook of Chemistry and Physics, 84

Eisenberg D. S., 1969, The structure and properties of water

Obst S., 1996, J. Phys. Chem., 100, 15677, 10.1021/jp961384b