Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions
Tài liệu tham khảo
Baes, 1986
Marcus, 1988, Chem. Rev., 88, 1475, 10.1021/cr00090a003
Ohtaki, 1993, Chem. Rev., 93, 1157, 10.1021/cr00019a014
Lin, 1994, Coord. Chem. Rev., 135/136, 845, 10.1016/0010-8545(94)80084-7
Rotzinger, 2005, J. Phys. Chem. B, 109, 1510, 10.1021/jp045407v
DAngelo, 2002, J. Am. Chem. Soc., 124, 1958, 10.1021/ja015685x
Monard, 1999, Acc. Chem. Res., 32, 904, 10.1021/ar970218z
Hünenberger, 1999, J. Chem. Phys., 110, 1856, 10.1063/1.477873
Hummer, 1997, J. Chem. Phys., 107, 9275, 10.1063/1.475219
Chillemi, 2002, J. Am. Chem. Soc., 124, 1968, 10.1021/ja015686p
Arab, 2003, Chem. Phys. Lett., 379, 268, 10.1016/S0009-2614(03)01252-1
Mohammed, 2005, J. Mol. Liq., 119, 55, 10.1016/j.molliq.2004.10.008
Fatmi, 2005, J. Chem. Phys., 123, 054514, 10.1063/1.1996575
Schlegel, 2001, J. Chem. Phys., 114, 9758, 10.1063/1.1372182
Iyengar, 2001, J. Chem. Phys., 115, 10291, 10.1063/1.1416876
Schlegel, 2002, J. Chem. Phys., 117, 8694, 10.1063/1.1514582
Rega, 2004, J. Phys. Chem. B, 108, 4210, 10.1021/jp0370829
Rega, 2006, Chem. Phys. Lett., 422, 367, 10.1016/j.cplett.2006.02.051
Brancato, 2007, Theor. Chem. Acc., 117, 1001, 10.1007/s00214-006-0216-z
Becke, 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913
Stephens, 1994, J. Phys. Chem., 98, 11623, 10.1021/j100096a001
Jorgensen, 1983, J. Chem. Phys., 79, 926, 10.1063/1.445869
Peterson, 2005, Theor. Chem. Acc., 114, 283, 10.1007/s00214-005-0681-9
Dunning, 1989, J. Chem. Phys., 90, 1007, 10.1063/1.456153
Hay, 1985, J. Chem. Phys., 82, 299, 10.1063/1.448975
E. Stendardo, P. Cimino, V. Barone, in preparation.
Klamt, 1993, J. Chem. Soc. Perkin 2 Trans., 799, 10.1039/P29930000799
Barone, 1998, J. Phys. Chem. A, 102, 1995, 10.1021/jp9716997
Cossi, 2003, J. Comp. Chem., 24, 669, 10.1002/jcc.10189
Babu, 2006, J. Phys. Chem. A, 110, 691, 10.1021/jp054177x
M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 03, revision c.02, Gaussian, Inc., 2003.
Martinez, 2002, J. Phys. Chem. B, 106, 1118, 10.1021/jp012404z
Kuzmin, 1997, J. Phys.: Condens. Matter, 9, 10065
