-
5
-
-
0039920133
-
Structure and Reactivity in Aqueous Solution
-
Cramer, C. J., Truhlar, D. G., Eds.; Washington
-
(e) Structure and Reactivity in Aqueous Solution; Cramer, C. J., Truhlar, D. G., Eds.; ACS Symp. Ser. 568; Washington, 1994.
-
(1994)
ACS Symp. Ser. 568
-
-
-
6
-
-
0003981415
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York; in press
-
(f) Gao, J. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York; Vol 7, in press.
-
Reviews in Computational Chemistry
, vol.7
-
-
Gao, J.1
-
7
-
-
0003481867
-
-
Leszczynski, J., Ed.; World Scientific Publishing: London, in press
-
(g) Rivail, J. L.; Rinaldi, D. In Computational Chemistry, Review of Current Trends; Leszczynski, J., Ed.; World Scientific Publishing: London, in press.
-
Computational Chemistry, Review of Current Trends
-
-
Rivail, J.L.1
Rinaldi, D.2
-
9
-
-
0003058658
-
-
Daudel, R., Pullman, A., Salem, L., Viellard, A., Eds.; Reidel: Dordrecht
-
(a) Tapia, O. In Quantum Theory of Chemical Reactions; Daudel, R., Pullman, A., Salem, L., Viellard, A., Eds.; Reidel: Dordrecht, 1980; Vol. 2, p 25.
-
(1980)
Quantum Theory of Chemical Reactions
, vol.2
, pp. 25
-
-
Tapia, O.1
-
11
-
-
84962421964
-
-
Maksic, Z., Ed.; Springer-Verlag: Berlin
-
(c) Tomasi, J.; Alagona, G.; Bonaccorsi, R.; Ghio, C.; Cammi, R. In Theoretical Models of Chemical Bonding; Maksic, Z., Ed.; Springer-Verlag: Berlin, 1991; Vol. 4, p 546.
-
(1991)
Theoretical Models of Chemical Bonding
, vol.4
, pp. 546
-
-
Tomasi, J.1
Alagona, G.2
Bonaccorsi, R.3
Ghio, C.4
Cammi, R.5
-
13
-
-
0002522655
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York
-
(e) Cramer C. J.; Truhlar, D. G. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1995; Vol. 6, p 1.
-
(1995)
Reviews in Computational Chemistry
, vol.6
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
14
-
-
84946893847
-
-
(a) Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
-
(1981)
Chem. Phys.
, vol.55
, pp. 117
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
15
-
-
84962469196
-
-
(b) Tomasi, J.; Bonaccorsi, R.; Cammi, R.; Olivares del Valle, F. J. J. Mol. Struct. (THEOCHEM) 1991, 234, 401.
-
(1991)
J. Mol. Struct. (THEOCHEM)
, vol.234
, pp. 401
-
-
Tomasi, J.1
Bonaccorsi, R.2
Cammi, R.3
Olivares Del Valle, F.J.4
-
16
-
-
84986533294
-
-
(c) Floris, F. M.; Tomasi, J.; Pascual-Ahuir, J. L. J. Comput. Chem. 1991, 12, 784.
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 784
-
-
Floris, F.M.1
Tomasi, J.2
Pascual-Ahuir, J.L.3
-
17
-
-
84986477837
-
-
(a) Bachs, M.; Luque, F. J.; Orozco, M. J. Comput. Chem. 1994, 15, 446.
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 446
-
-
Bachs, M.1
Luque, F.J.2
Orozco, M.3
-
19
-
-
84986492899
-
-
(c) Luque, F. J.; Bachs, M.; Orozco, M. J. Comput. Chem. 1994, 15, 847.
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 847
-
-
Luque, F.J.1
Bachs, M.2
Orozco, M.3
-
20
-
-
84986518879
-
-
(d) Orozco, M.; Bachs, M.; Luque, F. J. J. Comput. Chem. 1995, 16, 563.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 563
-
-
Orozco, M.1
Bachs, M.2
Luque, F.J.3
-
22
-
-
0027996432
-
-
(b) Gould, I. R.; Cornell, W. D.; Hillier, I. H. J. Am. Chem. Soc. 1994, 116, 9250.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 9250
-
-
Gould, I.R.1
Cornell, W.D.2
Hillier, I.H.3
-
23
-
-
33751159055
-
-
(c) Chen, J. L.; Noodleman, L.; Case, D. A.; Bashford, D. J. Phys. Chem. 1994, 98, 11059.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11059
-
-
Chen, J.L.1
Noodleman, L.2
Case, D.A.3
Bashford, D.4
-
24
-
-
33751155589
-
-
(d) Wiberg, K. B.; Keith, T. A.; Frisch, M. J.; Murcko, M. J. Phys. Chem. 1995, 99, 9072.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 9072
-
-
Wiberg, K.B.1
Keith, T.A.2
Frisch, M.J.3
Murcko, M.4
-
26
-
-
0028810496
-
-
(f) Alhambra, C.; Luque, F. J.; Estelrich, J.; Orozco, M. J. Org. Chem. 1995, 60, 969.
-
(1995)
J. Org. Chem.
, vol.60
, pp. 969
-
-
Alhambra, C.1
Luque, F.J.2
Estelrich, J.3
Orozco, M.4
-
27
-
-
0004016664
-
-
Tapia, O., Bertrán, J., Kluwer: Dordrecht, in press, and references therein
-
(g) Cramer, C. J.; Truhlar, D. G. In Solvent Effects and Chemical Reactivity; Tapia, O., Bertrán, J., Kluwer: Dordrecht, in press, and references therein.
-
Solvent Effects and Chemical Reactivity
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
28
-
-
84962338767
-
-
(h) Rivail, J. L.; Terryn, B.; Rinaldi, D.; Ruiz-López, M. F. J. Mol. Struct. (THEOCHEM) 1985, 120, 387.
-
(1985)
J. Mol. Struct. (THEOCHEM)
, vol.120
, pp. 387
-
-
Rivail, J.L.1
Terryn, B.2
Rinaldi, D.3
Ruiz-López, M.F.4
-
29
-
-
0000506936
-
-
(i) Dillet, V.; Rinaldi, D.; Rivail, J. L. J. Phys. Chem. 1994, 98, 5034.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 5034
-
-
Dillet, V.1
Rinaldi, D.2
Rivail, J.L.3
-
30
-
-
0025516873
-
-
(a) Bonaccorsi, R.; Floris, F.; Tomasi, J. J. Mol. Liq. 1990, 47, 25.
-
(1990)
J. Mol. Liq.
, vol.47
, pp. 25
-
-
Bonaccorsi, R.1
Floris, F.2
Tomasi, J.3
-
31
-
-
84962439326
-
-
(b) Bonaccorsi, R.; Floris, F.; Palla, P.; Tomasi, J. Thermochim. Acta 1990, 162, 213.
-
(1990)
Thermochim. Acta
, vol.162
, pp. 213
-
-
Bonaccorsi, R.1
Floris, F.2
Palla, P.3
Tomasi, J.4
-
32
-
-
0000945422
-
-
(c) Cossi, M.; Persico, M.; Tomasi, J. J. Am. Chem. Soc. 1994, 116, 5373.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 5373
-
-
Cossi, M.1
Persico, M.2
Tomasi, J.3
-
33
-
-
0000187318
-
-
Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 1057
-
-
Giesen, D.J.1
Storer, J.W.2
Cramer, C.J.3
Truhlar, D.G.4
-
36
-
-
0842341771
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
40
-
-
84986450629
-
-
(a) Ferenczy, G. G.; Reynolds, C. A.; Richards, W. G. J. Comput. Chem. 1990, 11, 159.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 159
-
-
Ferenczy, G.G.1
Reynolds, C.A.2
Richards, W.G.3
-
41
-
-
0002969892
-
-
(b) Alhambra, C.; Luque, F. J.; Orozco, M. J. Comput. Chem. 1994, 15, 12.
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 12
-
-
Alhambra, C.1
Luque, F.J.2
Orozco, M.3
-
47
-
-
0023338543
-
-
(c) Ooi, T.; Oobatake, M.; Némethy, G.; Scheraga, H. A. Proc. Natl. Acad. Sci. U.S.A. 1987, 84, 3086.
-
(1987)
Proc. Natl. Acad. Sci. U.S.A.
, vol.84
, pp. 3086
-
-
Ooi, T.1
Oobatake, M.2
Némethy, G.3
Scheraga, H.A.4
-
48
-
-
84962381563
-
-
(d) Silla, E.; Tuñón, I.; Villar, F.; Pascual-Ahuir, J. L. J. Mol. Struct. (THEOCHEM) 1992, 254, 369.
-
(1992)
J. Mol. Struct. (THEOCHEM)
, vol.254
, pp. 369
-
-
Silla, E.1
Tuñón, I.2
Villar, F.3
Pascual-Ahuir, J.L.4
-
51
-
-
84986533533
-
-
(b) Silla, E.; Tuñón, I.; Pascual-Ahuir, J. L. J. Comput. Chem. 1991, 12, 1077.
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 1077
-
-
Silla, E.1
Tuñón, I.2
Pascual-Ahuir, J.L.3
-
52
-
-
0023680873
-
-
Koehler, M. G.; Grigoras, S.; Dunn, W. J., III Quantum Struct.-Act. Relat. 1988, 7, 150.
-
(1988)
Quantum Struct.-Act. Relat.
, vol.7
, pp. 150
-
-
Koehler, M.G.1
Grigoras, S.2
Dunn III, W.J.3
-
53
-
-
9944232242
-
-
(a) Cabani, S.; Giani, P.; Mollica, V.; Lepori, L. J. Solut. Chem. 1981, 10, 563.
-
(1981)
J. Solut. Chem.
, vol.10
, pp. 563
-
-
Cabani, S.1
Giani, P.2
Mollica, V.3
Lepori, L.4
-
60
-
-
84962407457
-
-
Orozco, M.; Luque, F. J.; Habibollahzadeh, D.; Gao, J. J. Chem. Phys. 1995, 102, 6145.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 6145
-
-
Orozco, M.1
Luque, F.J.2
Habibollahzadeh, D.3
Gao, J.4
-
64
-
-
0026596911
-
-
(b) Lee, F. S.; Chu, Z. T.; Bogler, M. B.; Warshel, A. Protein Eng. 1992, 5, 215.
-
(1992)
Protein Eng.
, vol.5
, pp. 215
-
-
Lee, F.S.1
Chu, Z.T.2
Bogler, M.B.3
Warshel, A.4
-
65
-
-
0028155689
-
-
(c) Åqvist, J.; Medina, C.; Sammuelsson, J. E. Protein Eng. 1994, 7, 385.
-
(1994)
Protein Eng.
, vol.7
, pp. 385
-
-
Åqvist, J.1
Medina, C.2
Sammuelsson, J.E.3
-
68
-
-
84872804460
-
-
Gaussian Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92; Gaussian Inc.: Pittsburgh, PA, 1992.
-
(1992)
Gaussian 92
-
-
Frisch, M.J.1
Trucks, G.W.2
Head-Gordon, M.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
69
-
-
0004117434
-
-
Department of Biochemistry, University of Toronto, Canada; version modified by Cammi, R.; Bonaccorsi, R.; Tomasi, J.
-
Peterson, M.; Poirier, R. MONSTERGAUSS, Department of Biochemistry, University of Toronto, Canada; version modified by Cammi, R.; Bonaccorsi, R.; Tomasi, J., 1987.
-
(1987)
MONSTERGAUSS
-
-
Peterson, M.1
Poirier, R.2
-
71
-
-
84962424297
-
-
Department of Chemistry, State University of New York at Buffalo
-
Gao, J. MCQUB, Department of Chemistry, State University of New York at Buffalo, 1994.
-
(1994)
MCQUB
-
-
Gao, J.1
-
72
-
-
84913589567
-
-
(a) Carlson, H. A.; Nguyen, T. B.; Orozco, M.; Jorgensen, W. L. J. Comput. Chem. 1993, 14, 1240.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1240
-
-
Carlson, H.A.1
Nguyen, T.B.2
Orozco, M.3
Jorgensen, W.L.4
-
73
-
-
0000124574
-
-
(b) Orozco, M.; Jorgensen, W. L.; Luque, F. J. J. Comput. Chem. 1993, 14, 1498.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1498
-
-
Orozco, M.1
Jorgensen, W.L.2
Luque, F.J.3
-
74
-
-
84962459967
-
-
(a) Gao, J.; Luque, F. J.; Orozco, M. J. Chem. Phys. 1993, 98, 2975.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 2975
-
-
Gao, J.1
Luque, F.J.2
Orozco, M.3
-
75
-
-
0000160303
-
-
(b) Luque, F. J.; Orozco, M.; Bhadane, P. K.; Gadre, S. R. J. Phys. Chem. 1993, 97, 9380.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 9380
-
-
Luque, F.J.1
Orozco, M.2
Bhadane, P.K.3
Gadre, S.R.4
-
76
-
-
33751386380
-
-
(c) Luque, F. J.; Negre, M. J.; Orozco, M. J. Phys. Chem. 1993, 97, 4386.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 4386
-
-
Luque, F.J.1
Negre, M.J.2
Orozco, M.3
-
77
-
-
84962422739
-
-
unpublished results
-
Gao, J., unpublished results.
-
-
-
Gao, J.1
-
78
-
-
33845281874
-
-
(a) Cieplak, P.; Bash, P.; Singh, U. C.; Kollman, P. A. J. Am. Chem. Soc. 1987, 109, 6283.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 6283
-
-
Cieplak, P.1
Bash, P.2
Singh, U.C.3
Kollman, P.A.4
-
79
-
-
0039942652
-
-
(b) Katritzky, A. R.; Szafran, M.; Stevens, J. J. Mol. Struct. (THEOCHEM) 1989, 184, 179.
-
(1989)
J. Mol. Struct. (THEOCHEM)
, vol.184
, pp. 179
-
-
Katritzky, A.R.1
Szafran, M.2
Stevens, J.3
-
80
-
-
0001401527
-
-
(c) Karelson, M. M.; Katritzky, A. R.; Szafran, M.; Zerner, M. C. J. Org. Chem. 1989, 54, 6030.
-
(1989)
J. Org. Chem.
, vol.54
, pp. 6030
-
-
Karelson, M.M.1
Katritzky, A.R.2
Szafran, M.3
Zerner, M.C.4
-
82
-
-
84913549677
-
-
(e) Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 371
-
-
Szafran, M.1
Karelson, M.M.2
Katritzky, A.R.3
Koput, J.4
Zerner, M.C.5
-
86
-
-
8644243613
-
-
(a) Leo, A.; Hansch, C.; Elkins, D. Chem. Rev. 1971, 71, 525.
-
(1971)
Chem. Rev.
, vol.71
, pp. 525
-
-
Leo, A.1
Hansch, C.2
Elkins, D.3
-
87
-
-
0003758672
-
-
Dunn, W. J., III, Block, S., Pearlman, R. S., Eds.; Pergamon: New York
-
(b) Partition Coefficient: Theory and Estimation; Dunn, W. J., III, Block, S., Pearlman, R. S., Eds.; Pergamon: New York, 1986.
-
(1986)
Partition Coefficient: Theory and Estimation
-
-
-
88
-
-
24544469216
-
-
(c) Leo, A. Chem. Rec. 1993, 93, 1281.
-
(1993)
Chem. Rec.
, vol.93
, pp. 1281
-
-
Leo, A.1
-
89
-
-
0011388692
-
-
Dunn, W. J., III; Nagy, P. I.; Collantes, E. R. J. Am. Chem. Soc. 1991, 113, 7898.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 7898
-
-
Dunn III, W.J.1
Nagy, P.I.2
Collantes, E.R.3
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