Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Politzer P., 1981, Chemical Applications of Atomic and Molecular Electrostatic Potentials, 10.1007/978-1-4757-9634-6

Miertuš S., 1981, Chem. Phys., 55, 117, 10.1016/0301-0104(81)85090-2

Miertuš S., 1982, Chem. Phys., 65, 239, 10.1016/0301-0104(82)85072-6

Cancès E., 1997, J. Chem. Phys., 107, 3032, 10.1063/1.474659

Mennucci B., 1997, J. Chem. Phys., 106, 5151, 10.1063/1.473558

Mennucci B., 1997, J. Phys. Chem. B, 101, 10506, 10.1021/jp971959k

Tomasi J., 1999, J. Mol. Struct. (Theochem), 464, 211, 10.1016/S0166-1280(98)00553-3

Cossi M., 1996, Chem. Phys. Lett., 255, 327, 10.1016/0009-2614(96)00349-1

Klamt A., 1993, J. Chem. Soc., Perkin Trans. 2, 799

Truong T. N., 1995, Chem. Phys. Lett., 240, 253, 10.1016/0009-2614(95)00541-B

Baldridge K., 1997, J. Chem. Phys., 106, 6622, 10.1063/1.473662

Barone V., 1998, J. Phys. Chem. A, 102, 1995, 10.1021/jp9716997

Cossi M., 2003, J. Comput. Chem., 24, 669, 10.1002/jcc.10189

Gregerson L. N., 2003, Helv. Chim. Acta, 86, 4112, 10.1002/hlca.200390340

Ginovska B., 2008, J. Phys. Chem. A, 112, 10604, 10.1021/jp804092v

Cancès E., 2001, J. Chem. Phys., 114, 4744, 10.1063/1.1349091

Chipman D. M., 2000, J. Chem. Phys., 112, 5558, 10.1063/1.481133

Kirkwood J. G., 1934, J. Chem. Phys., 2, 351, 10.1063/1.1749489

Foresman J. B., 1996, J. Phys. Chem., 100, 16098, 10.1021/jp960488j

Rivail J.-L., 1996, Computational Chemistry: Reviews of Current Trends, 1, 139, 10.1142/9789812830364_0004

Hoijtink G. J., 1956, Recl. Trav. Chim. Pays-Bas Belg., 75, 487, 10.1002/recl.19560750502

Peradejordi F., 1963, Cahiers Phys., 17, 393

Jano I., 1965, C. R. Acad. Sci., 261, 103

Tapia, O.InQuantum Theory of Chemical Reactions;Daudel, R.; Pullman, A.; Salem, L.; Viellard, A., Eds.Wiley:London, 1981; Vol.2, p25.

Tucker S. C., 1989, Chem. Phys. Lett., 157, 164, 10.1016/0009-2614(89)87227-6

Still W. C., 1990, J. Am. Chem. Soc., 112, 6127, 10.1021/ja00172a038

Cramer C. J., 1991, J. Am. Chem. Soc., 113, 8305, 10.1021/ja00022a017

Tomasi J., 1994, Chem. Rev., 94, 2027, 10.1021/cr00031a013

Cramer C. J., 1999, Chem. Rev., 99, 2161, 10.1021/cr960149m

Tomasi J., 2005, Chem. Rev., 105, 2999, 10.1021/cr9904009

Marenich A. V., 2008, J. Chem. Theory Comput., 4, 877, 10.1021/ct800029c

Stone A. J., 1988, J. Phys. Chem., 92, 3325, 10.1021/j100323a006

Tschampel S. M., 2007, J. Chem. Theory Comput., 3, 1721, 10.1021/ct700046j

Grycuk T., 2003, J. Chem. Phys., 119, 4817, 10.1063/1.1595641

Storer J. W., 1995, J. Comput.-Aided Mol. Des., 9, 87, 10.1007/BF00117280

Marenich A. V., 2007, J. Chem. Theory Comput., 3, 2055, 10.1021/ct7001539

Kelly C. P., 2006, J. Phys. Chem. B, 110, 16066, 10.1021/jp063552y

Pethica B. A., 2007, Phys. Chem. Chem. Phys., 9, 6253, 10.1039/b706153f

Smith P. E., 1994, J. Phys. Chem., 98, 13735, 10.1021/j100102a046

Boresch S., 1994, Proteins: Struct., Funct., Genet., 20, 25, 10.1002/prot.340200105

Cramer, C. J.; Truhlar, D. G.InTrends and Perspectives in Modern Computational Science;Maroulis, G.; Simos, T. E., Eds. Lecture Series on Computer and Computational Sciences 6;Brill/VSP:Leiden, The Netherlands, 2006; p112.

Marenich A. V., 2007, J. Chem. Theory Comput., 3, 2011, 10.1021/ct7001418

Cramer C. J., 2008, Acc. Chem. Res., 41, 760, 10.1021/ar800019z

10.1021/ar900004j

Cramer C. J., 1991, J. Am. Chem. Soc., 113, 8552, 10.1021/ja00022a069

Cramer C. J., 1992, Science, 256, 213, 10.1126/science.256.5054.213

Cramer C. J., 1992, J. Comput. Chem., 13, 1089, 10.1002/jcc.540130907

Hawkins G. D., 1998, J. Phys. Chem. B, 102, 3257, 10.1021/jp973306+

Giesen D. J., 1995, J. Am. Chem. Soc., 117, 1057, 10.1021/ja00108a023

Chambers C. C., 1996, J. Phys. Chem., 100, 16385, 10.1021/jp9610776

Zhu T., 1998, J. Chem. Phys., 109, 9117, 10.1063/1.476521

Li J., 1998, Chem. Phys. Lett., 288, 293, 10.1016/S0009-2614(98)00194-8

Li J., 1999, Theor. Chem. Acc., 103, 9, 10.1007/s002140050513

Dolney D. M., 2000, J. Comput. Chem., 21, 340, 10.1002/(SICI)1096-987X(20000415)21:5<340::AID-JCC2>3.0.CO;2-M

Thompson J. D., 2004, J. Phys. Chem. A, 108, 6532, 10.1021/jp0496295

Kelly C. P., 2005, J. Chem. Theory Comput., 1, 1133, 10.1021/ct050164b

Kelly, C. P.Ph.D. Thesis, University of Minnesota, Minneapolis, 2007.

Olson R. M., 2007, J. Chem. Theory Comput., 3, 2046, 10.1021/ct7001607

Mulliken R. S., 1955, J. Chem. Phys., 23, 1833, 10.1063/1.1740588

Löwdin P.-O., 1950, J. Chem. Phys., 18, 365, 10.1063/1.1747632

Thompson J. D., 2002, PhysChemComm, 5, 117, 10.1039/b206369g

Liotard D. A, 1995, J. Comput. Chem., 16, 422, 10.1002/jcc.540160405

Frisch M. J., 2004, Gaussian03, Revisions C.01, C.02, D.02, and E.01

Schmidt M. W., 1993, J. Comput. Chem., 14, 1347, 10.1002/jcc.540141112

Gordon, M. S.; Schmidt, M. W.InTheory and Applications of Computational Chemistry: The First Forty Years;Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.Elsevier:Amsterdam, 2005; p1167.

Bylaska E. J., 2006, NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7

Barone V., 1997, J. Chem. Phys., 107, 3210, 10.1063/1.474671

Soteras I., 2005, J. Mol. Struct. (Theochem), 727, 29, 10.1016/j.theochem.2005.02.029

Shimizu K., 2005, J. Phys. Chem. A, 109, 11322, 10.1021/jp054673l

Curutchet C., 2006, J. Comput. Chem., 27, 1769, 10.1002/jcc.20480

de O. Mendes C. L., 2006, J. Phys. Chem. A, 110, 4034, 10.1021/jp053520v

Basilevsky M. V., 2006, J. Comput. Chem., 27, 552, 10.1002/jcc.20332

Böes E. S., 2008, Chem. Phys., 344, 101, 10.1016/j.chemphys.2007.12.006

Ben-Naim A., 1987, Solvation Thermodynamics, 10.1007/978-1-4757-6550-2

Wangsness, R. K.Electromagnetic Fields;Wiley:New York, 1979; p179.

Cramer, C. J.; Truhlar, D. G.InFree Energy Calculations in Rational Drug Design;Reddy, M. R.; Erion, M. D., Eds.Kluwer/Plenum:New York, 2001; p63.

Wrobel L. C., 2002, The Boundary Element Method

Pascual-Ahuir J. L., 1990, J. Comput. Chem., 11, 1047, 10.1002/jcc.540110907

Pomelli C. S., 2001, J. Comput. Chem., 22, 1262, 10.1002/jcc.1083

Frediani L., 2004, J. Comput. Chem., 25, 375, 10.1002/jcc.10381

Scalmani G., 2002, J. Comput. Methods Sci. Eng., 2, 469

Lee B., 1971, J. Mol. Biol., 55, 379, 10.1016/0022-2836(71)90324-X

Hermann R. B., 1972, J. Phys. Chem., 76, 2754, 10.1021/j100663a023

Bondi A., 1964, J. Phys. Chem., 68, 441, 10.1021/j100785a001

Abraham M. H., 1989, J. Chem. Soc., Perkin Trans. 2, 699

Abraham M. H., 1993, Chem. Soc. Rev., 22, 73, 10.1039/cs9932200073

Abraham M. H., 1993, J. Phys. Org. Chem., 6, 660, 10.1002/poc.610061204

Abraham, M. H.InQuantitative Treatment of Solute/Solvent Interactions; Theoretical and Computational Chemistry Series;Politzer, P.; Murray, J. S., Eds.Elsevier:Amsterdam, 1994; Vol.1, p83.

Marenich A. V., 2009, Minnesota Solvation Database version 2009

Winget P., 1999, Minnesota Solvent Descriptor Database version 1999

Kelly C. P., 2007, J. Phys. Chem. B, 111, 408, 10.1021/jp065403l

Tissandier M. D., 1998, J. Phys. Chem. A, 102, 7787, 10.1021/jp982638r

Fawcett W. R., 2008, Langmuir, 24, 9868, 10.1021/la7038976

Bryantsev V. S., 2008, J. Phys. Chem. B, 112, 9709, 10.1021/jp802665d

Latimer W. M., 1939, J. Chem. Phys., 7, 108, 10.1063/1.1750387

Hyun J.-K., 1997, J. Phys. Chem. B, 101, 3596, 10.1021/jp9701404

Cossi M., 2002, J. Chem. Phys., 117, 43, 10.1063/1.1480445

Babu C. S., 1999, Chem. Phys. Lett., 310, 225, 10.1016/S0009-2614(99)00714-9

Zhao Y., 2006, J. Chem. Theory Comput., 2, 364, 10.1021/ct0502763

Hehre W. J., 1986, Ab Initio Molecular Orbital Theory;

Jaguar 6.5, Release 112; Schrödinger, Inc.: Portland, OR, 2005.

Klamt A., 2000, Fluid Phase Equilib., 172, 43, 10.1016/S0378-3812(00)00357-5

Stefanovich E. V., 1995, Chem. Phys. Lett., 244, 65, 10.1016/0009-2614(95)00898-E

Easton R. E., 1996, Theor. Chim. Acta, 93, 281, 10.1007/BF01127507

Li J., 1998, Theor. Chem. Acc., 99, 192, 10.1007/s002140050323

Dunning T. H., 1989, J. Chem. Phys., 90, 1007, 10.1063/1.456153

Becke A. D., 1988, Phys. Rev. A, 38, 3098, 10.1103/PhysRevA.38.3098

Lee C., 1988, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785

Stephens P. J., 1994, J. Phys. Chem., 98, 11623, 10.1021/j100096a001

Olson R. M., 2008, MN-GSM, version 2008

Adamo C., 1998, J. Chem. Phys., 108, 664, 10.1063/1.475428

Floris F., 1989, J. Comput. Chem., 10, 616, 10.1002/jcc.540100504

Floris F. M., 1991, J. Comput. Chem., 12, 784, 10.1002/jcc.540120703

Floris F. M., 1993, Chem. Phys., 169, 11, 10.1016/0301-0104(93)80036-9

Caillet J., 1978, Acta Crystallogr., 34, 3266, 10.1107/S0567740878010638

Claverie, P.InQuantum Theory of Chemical Reactions;Daudel, R.; Pullman, A.; Salem, L.; Veillard, A.,Eds.Reidel:Dordrecht, 1982; Vol.3, p151.

Vigné-Maeder F., 1987, J. Am. Chem. Soc., 109, 24, 10.1021/ja00235a003

Pierotti R. A., 1963, J. Phys. Chem., 67, 1840, 10.1021/j100803a024

Pierotti R. A., 1976, Chem. Rev., 76, 717, 10.1021/cr60304a002

Claverie, P.InIntermolecular Interactions: From Diatomics to Biomolecules;Pullman, B., Ed.Wiley:Chichester, U.K., 1978; p69.

Barone V., 2004, Theor. Chem. Acc., 111, 237, 10.1007/s00214-003-0541-4

Bachs M., 1994, J. Comput. Chem., 15, 446, 10.1002/jcc.540150408

Luque F. J., 1994, J. Comput. Chem., 15, 847, 10.1002/jcc.540150806

Orozco M., 1995, J. Comput. Chem., 16, 563, 10.1002/jcc.540160505

Curutchet C., 2001, J. Comput. Chem., 22, 1180, 10.1002/jcc.1076

Luque F. J., 1996, J. Phys. Chem., 100, 4269, 10.1021/jp9529331

Luque F. J., 1996, J. Comput. Chem., 17, 806, 10.1002/(SICI)1096-987X(199605)17:7<806::AID-JCC5>3.0.CO;2-W

Curutchet C., 2005, J. Phys. Chem. B, 109, 3565, 10.1021/jp047197s

Amovilli C., 1994, Chem. Phys. Lett., 229, 244, 10.1016/0009-2614(94)01044-7

Amovilli C., 1997, J. Phys. Chem. B, 101, 1051, 10.1021/jp9621991

Tuñón I., 1993, Chem. Phys. Lett., 203, 289, 10.1016/0009-2614(93)85403-B

Alexandrovsky V. V., 2004, J. Phys. Chem. B, 108, 15830, 10.1021/jp031189e

Halgren T. A., 1996, J. Comput. Chem., 17, 490, 10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P

Böes E. S., 2006, Chem. Phys., 331, 142, 10.1016/j.chemphys.2006.08.028

Böes E. S., 2007, Chem. Phys. Lett., 436, 362, 10.1016/j.cplett.2007.01.063

Giesen D. J., 1997, J. Phys. Chem. B, 101, 2061, 10.1021/jp963080v

Marenich A. V., 2008, GESOL-version 2008