-
7
-
-
0000970112
-
-
Schleyer, P. v. R., ed., Wiley
-
Jorgensen, W. L. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., ed., Wiley: 1998, 5, 3281-3285.
-
(1998)
Encyclopedia of Computational Chemistry
, vol.5
, pp. 3281-3285
-
-
Jorgensen, W.L.1
-
8
-
-
0029912748
-
-
Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rieves, J.; J. Am. Chem. Soc. 1996, 118, 11225.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11225
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rieves, J.3
-
9
-
-
33746381417
-
-
Vreven, T.; Byun, K. S.; Komaromi, I., Dapprich, S.; Montgomery, J. A., Jr.; Morokuma, K.; Frisch, M. J.; J. Chem. Theory Comput. 2006, 2, 815.
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 815
-
-
Vreven, T.1
Byun, K.S.2
Komaromi, I.3
Dapprich, S.4
Montgomery J.A., Jr.5
Morokuma, K.6
Frisch, M.J.7
-
15
-
-
33746636020
-
-
Prado, C. E. R.; Pópolo, M. G. Del; Youngs, T. G. A.; Kohanoff, J.; Lynden-Bell, R. M.; Mol. Phys. 2006, 104, 2477.
-
(2006)
Mol. Phys.
, vol.104
, pp. 2477
-
-
Prado, C.E.R.1
Pópolo, M.G.D.2
Youngs, T.G.A.3
Kohanoff, J.4
Lynden-Bell, R.M.5
-
16
-
-
33947280048
-
-
Fileti, E. E.; Georg, H. C.; Coutinho, K.; Canuto, S.; J. Braz. Chem. Soc. 2007, 18, 74.
-
(2007)
J. Braz. Chem. Soc.
, vol.18
, pp. 74
-
-
Fileti, E.E.1
Georg, H.C.2
Coutinho, K.3
Canuto, S.4
-
20
-
-
85036793635
-
-
MOPAC Manual, Frank J. Seiler Res. Lab., United States Air Force Academy, CO 80840 1990
-
Coolidge, M. B.; Stewart, J. J. P.; MOPAC Manual, Frank J. Seiler Res. Lab., United States Air Force Academy, CO 80840 1990.
-
-
-
Coolidge, M.B.1
Stewart, J.J.P.2
-
21
-
-
5744249209
-
-
Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E.; J. Chem. Phys. 1953, 21, 1087.
-
(1953)
J. Chem. Phys.
, vol.21
, pp. 1087
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
23
-
-
84962385262
-
-
Marenich, A. V.; Olson, R. M.; Kelly, C. P.; Cramer, C. J.; Truhlar, D. G.; J. Chem. Theory Comput. 2007, 3, 2011.
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 2011
-
-
Marenich, A.V.1
Olson, R.M.2
Kelly, C.P.3
Cramer, C.J.4
Truhlar, D.G.5
-
26
-
-
85036795500
-
-
XTC Format acessed in January
-
XTC Format, http://www.gromacs.org/documentation/reference/online/xtc.html, acessed in January 2009.
-
(2009)
-
-
-
27
-
-
85036793000
-
-
Visual Molecular Dynamics, VMD accessed in January
-
Visual Molecular Dynamics, VMD, http://www.ks.uiuc.edu/Research/vmd/, accessed in January 2009.
-
(2009)
-
-
-
28
-
-
85036778383
-
-
accessed in January
-
Schaftenaar, G.; MOLDEN Program; ttp://www.cmbi.ru.nl/molden/molden.html, accessed in January 2009.
-
(2009)
MOLDEN Program
-
-
Schaftenaar, G.1
-
29
-
-
85036788456
-
-
Xmgrace Program, acessed in January
-
Xmgrace Program, http://plasma-gate.weizmann.ac.il/Grace/, acessed in January 2009.
-
(2009)
-
-
-
32
-
-
0036377816
-
-
Bertran, C. A.; Cirino, J. J. V.; Freitas, L. C. G.; J. Braz. Chem. Soc. 2002, 13, 238.
-
(2002)
J. Braz. Chem. Soc.
, vol.13
, pp. 238
-
-
Bertran, C.A.1
Cirino, J.J.V.2
Freitas, L.C.G.3
-
36
-
-
33847580961
-
-
Schleyer, P. v. R., ed., Wiley
-
Stewart, J. J. P. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., ed., Wiley: 1998, 4, 2574-2578.
-
(1998)
Encyclopedia of Computational Chemistry
, vol.4
, pp. 2574-2578
-
-
Stewart, J.J.P.1
-
39
-
-
76249116637
-
-
Dewer, M. J. S.; Stewart, J. J. P.; AMPAC, Quantum Chemistry Program Exchange Bulletin 1986, 6, 24.
-
(1986)
AMPAC, Quantum Chemistry Program Exchange Bulletin
, vol.6
, pp. 24
-
-
Dewer, M.J.S.1
Stewart, J.J.P.2
-
40
-
-
84962424862
-
-
Thompson, J. D.; Cramer, C. J.; Truhlar, D. G.; J. Phys. Chem. A 2004, 108, 6532.
-
(2004)
J. Phys. Chem. A.
, vol.108
, pp. 6532
-
-
Thompson, J.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
42
-
-
33745597056
-
-
Rocha, G. B.; Freire, R. O.; Simas, A. M.; Stewart, J. J. P.; J. Comput. Chem. 2006, 27, 1101.
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1101
-
-
Rocha, G.B.1
Freire, R.O.2
Simas, A.M.3
Stewart, J.J.P.4
-
44
-
-
0037158732
-
-
Chandrasekhar, J.; Shariffskul, S.; Jorgensen, W. L.; J. Phys. Chem. B 2002, 106, 8078
-
(2002)
J. Phys. Chem. B.
, vol.106
, pp. 8078
-
-
Chandrasekhar, J.1
Shariffskul, S.2
Jorgensen, W.L.3
-
45
-
-
0003194170
-
-
Dolney, D. M.; Hawkins, G. D.; Winget, P.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G.; J. Comput. Chem. 2000, 21, 340.
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 340
-
-
Dolney, D.M.1
Hawkins, G.D.2
Winget, P.3
Liotard, D.A.4
Cramer, C.J.5
Truhlar, D.G.6
-
46
-
-
0029248338
-
-
Storer, J. W.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G.; J. Comput.-Aided Mol. Des. 1995, 9, 87.
-
(1995)
J. Comput. -Aided Mol. Des.
, vol.9
, pp. 87
-
-
Storer, J.W.1
Giesen, D.J.2
Cramer, C.J.3
Truhlar, D.G.4
-
47
-
-
0037158732
-
-
Chandrasekhar, J.; Shariffskul, S.; Jorgensen, W. L.; J. Phys. Chem. B 2002, 106, 8078
-
(2002)
J. Phys. Chem. B.
, vol.106
, pp. 8078
-
-
Chandrasekhar, J.1
Shariffskul, S.2
Jorgensen, W.L.3
-
49
-
-
0010922186
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. A.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A.; Gaussian 94 (Revision A.1), Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94 (Revision A.1)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Peng, C.Y.16
Ayala, P.A.17
Wong, M.W.18
Andres, J.L.19
Replogle, E.S.20
Gomperts, R.21
Martin, R.L.22
Fox, D.J.23
Binkley, J.S.24
Defrees, D.J.25
Baker, J.26
Stewart, J.P.27
Head-Gordon, M.28
Gonzalez, C.29
Pople, J.A.30
more..
-
50
-
-
4544369164
-
-
Tironi, I. G.; Smith, P. E.; van Gunsteren, W. F.; J. Chem. Phys. 1995, 102, 5451.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 5451
-
-
Tironi, I.G.1
Smith, P.E.2
van Gunsteren, W.F.3
-
51
-
-
85036774304
-
-
FreeBSD Operational System, accessed in January
-
FreeBSD Operational System, http://www.freebsd.org, accessed in January 2009.
-
(2009)
-
-
|