-
1
-
-
0038825361
-
-
Niño, A.; Muñoz-Caro, C.; Carbó-Dorca, R.; Gironés, X. Biophys. Chem. 2003, 104, 417-427.
-
(2003)
Biophys. Chem.
, vol.104
, pp. 417-427
-
-
Niño, A.1
Muñoz-Caro, C.2
Carbó-Dorca, R.3
Gironés, X.4
-
2
-
-
0003981415
-
-
Lopkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, Chapter 1
-
(a) Cramer, C. J.; Truhlar, D. G. In Reviews in Computational Chemistry; Lopkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 1995; Vol. 1, Chapter 1.
-
(1995)
Reviews in Computational Chemistry
, vol.1
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
5
-
-
0034701314
-
-
Zhan, C.-G.; Landry, D. W.; Ornstein, R. L. J. Am. Chem. Soc. 2000, 122, 2621-2627.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 2621-2627
-
-
Zhan, C.-G.1
Landry, D.W.2
Ornstein, R.L.3
-
6
-
-
0000760933
-
-
Lee, C.; Sosa, C.; Novoa, J. J. Chem. Phys. 1995, 103, 4360-4362.
-
(1995)
Chem. Phys.
, vol.103
, pp. 4360-4362
-
-
Lee, C.1
Sosa, C.2
Novoa, J.J.3
-
7
-
-
26444589209
-
-
Lee, C.; Sosa, C.; Planas, M.; Novoa, J. J. J. Chem. Phys. 1996, 104, 7081-7085.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 7081-7085
-
-
Lee, C.1
Sosa, C.2
Planas, M.3
Novoa, J.J.4
-
8
-
-
0035396378
-
-
Milet, A.; Struniewicz, C.; Moszynski, R.; Wormer, P. E. S. J. Chem. Phys. 2001, 115, 349-356.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 349-356
-
-
Milet, A.1
Struniewicz, C.2
Moszynski, R.3
Wormer, P.E.S.4
-
9
-
-
0034269312
-
-
White, J. A.; Schwegler, E.; Galli, G.; Gygi, F. J. Chem. Phys. 2000, 113, 4668-4673.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 4668-4673
-
-
White, J.A.1
Schwegler, E.2
Galli, G.3
Gygi, F.4
-
13
-
-
0037020202
-
-
Hurley, S. M.; Dermota, T. E.; Hydutsky, D. P.; Castleman, A. W., Jr. Science 2002, 298, 202-204.
-
(2002)
Science
, vol.298
, pp. 202-204
-
-
Hurley, S.M.1
Dermota, T.E.2
Hydutsky, D.P.3
Castleman Jr., A.W.4
-
14
-
-
0035834361
-
-
Wang, X. B.; Yang, X.; Nicholas, J. B.; Wang, L. S. Science 2001, 294, 1322-1325.
-
(2001)
Science
, vol.294
, pp. 1322-1325
-
-
Wang, X.B.1
Yang, X.2
Nicholas, J.B.3
Wang, L.S.4
-
15
-
-
13444257402
-
-
Sicilia, M. C.; Muñoz-Caro, C.; Niño, A. ChemPhysChem. 2005, 6, 139-147.
-
(2005)
ChemPhysChem.
, vol.6
, pp. 139-147
-
-
Sicilia, M.C.1
Muñoz-Caro, C.2
Niño, A.3
-
18
-
-
0001363625
-
-
(a) Davidson, W. R.; Sunner, J.; Kebarle, P. J. J. Am. Chem. Soc. 1979, 101, 1675-1680.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 1675-1680
-
-
Davidson, W.R.1
Sunner, J.2
Kebarle, P.J.3
-
20
-
-
0242394678
-
-
(a) Aue, D. H.; Webb, H. M.; Bowers, M. T.; Liotta, C. L.; Alexander, C. J.; Hopkins, H. P. J. Am. Chem. Soc. 1976, 98, 854-856;
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 854-856
-
-
Aue, D.H.1
Webb, H.M.2
Bowers, M.T.3
Liotta, C.L.4
Alexander, C.J.5
Hopkins, H.P.6
-
21
-
-
0040349486
-
-
(b) Arnett, E. M.; Chawla, B.; Bell, L.; Taagepera, M.; Hehre, W. J.; Taft, R. W. J. Am. Chem. Soc. 1977, 99, 5729-5738.
-
(1977)
J. Am. Chem. Soc.
, vol.99
, pp. 5729-5738
-
-
Arnett, E.M.1
Chawla, B.2
Bell, L.3
Taagepera, M.4
Hehre, W.J.5
Taft, R.W.6
-
25
-
-
0004216330
-
-
Smith, D. A., Ed.; ACS Symposium Series: American Chemical Society: Washington, DC
-
Holder, A. J.; Evleth, E. M. In SAMI: General Description and Performance Evaluation for Hydrogen Bonds in Modeling the Hydrogen Bond; Smith, D. A., Ed.; ACS Symposium Series: American Chemical Society: Washington, DC, 1993; pp 113-124.
-
(1993)
SAMI: General Description and Performance Evaluation for Hydrogen Bonds in Modeling the Hydrogen Bond
, pp. 113-124
-
-
Holder, A.J.1
Evleth, E.M.2
-
26
-
-
25844524329
-
-
Ampac 7.0. Semichem, 2000
-
Ampac 7.0. Semichem, 2000.
-
-
-
-
27
-
-
0141704726
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; J. J. Dannenberg, Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003.
-
(2003)
Gaussian 03, Revision B.04
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Kiene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, C.43
Ochterski, J.W.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
30
-
-
0003496737
-
-
a topological analysis program written by with a contribution from R. G. A. Bone; UMIST, Manchester, England, EU
-
MORPHY98, a topological analysis program written by P. L. A. Popelier with a contribution from R. G. A. Bone; UMIST, Manchester, England, EU, 1998.
-
(1998)
MORPHY98
-
-
Popelier, P.L.A.1
-
31
-
-
25844502256
-
-
University of Aberdeen, Aberdeen Scotland, UK
-
Hex. Version 4.2 by D. Ritchie. University of Aberdeen, Aberdeen Scotland, UK, 2003.
-
(2003)
Hex. Version 4.2 by D. Ritchie
-
-
-
35
-
-
0037172188
-
-
Fernandez-Berridi, M. J.; Iruin, J. J.; Irusta, L.; Mercero, J. M.; Ugalde, J. M. J. Phys. Chem. A 2002, 106, 4187-4191.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 4187-4191
-
-
Fernandez-Berridi, M.J.1
Iruin, J.J.2
Irusta, L.3
Mercero, J.M.4
Ugalde, J.M.5
-
36
-
-
0003490549
-
-
Lecture Notes in Chemistry 73, Springer-Verlag: Berlin Heildelberg
-
Carbó-Dorca, R.; Robert, D.; LI. Amat, Girones, X.; Besalú, E. Molecular Quantum Similarity in QSAR and Drug Design, Lecture Notes in Chemistry 73, Springer-Verlag: Berlin Heildelberg, 2000.
-
(2000)
Molecular Quantum Similarity in QSAR and Drug Design
-
-
Carbó-Dorca, R.1
Robert, D.2
Li, A.3
Girones, X.4
Besalú, E.5
-
40
-
-
0033580290
-
-
(a) Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. Nature 1999, 397, 601-604.
-
(1999)
Nature
, vol.397
, pp. 601-604
-
-
Marx, D.1
Tuckerman, M.E.2
Hutter, J.3
Parrinello, M.4
-
41
-
-
0037182850
-
-
(b) Tuckerman, M. E.; Marx, D.; Parrinello, M. Nature 2002, 417, 925-929.
-
(2002)
Nature
, vol.417
, pp. 925-929
-
-
Tuckerman, M.E.1
Marx, D.2
Parrinello, M.3
-
42
-
-
0032558579
-
-
(a) Gruenloh, C. J.; Carney, J. R.; Hagemeister, F. C.; Arlington, C. A.; Zwier, T. S.; Fredericks, S. Y.; Wood, J. T., III; Jordan, K. D. J. Chem. Phys. 1998, 109, 6601-6614.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 6601-6614
-
-
Gruenloh, C.J.1
Carney, J.R.2
Hagemeister, F.C.3
Arlington, C.A.4
Zwier, T.S.5
Fredericks, S.Y.6
Wood III, J.T.7
Jordan, K.D.8
-
44
-
-
4644338334
-
-
Blades, A. T.; Peschke, M.; Verkerk, U. H.; Kebarle, P. J. Am. Chem. Soc. 2004, 126, 11995-12003.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 11995-12003
-
-
Blades, A.T.1
Peschke, M.2
Verkerk, U.H.3
Kebarle, P.4
-
45
-
-
33845280769
-
-
Hiraoka, K.; Mizuse, S.; Yamabe, S. J. Phys. Chem. 1998, 92, 3943-3952.
-
(1998)
J. Phys. Chem.
, vol.92
, pp. 3943-3952
-
-
Hiraoka, K.1
Mizuse, S.2
Yamabe, S.3
|