-
1
-
-
0036557851
-
-
Tuppurainen, K.; Viisas, M.; Laatikainen, R.; Peräkylä, M. J. Chem. Inf. Comput. Sci. 2002, 42, 607-613.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 607-613
-
-
Tuppurainen, K.1
Viisas, M.2
Laatikainen, R.3
Peräkylä, M.4
-
2
-
-
0030700312
-
-
Hopfinger, A. J.; Wang, S.; Tokarski, J. S.; Jin, B.; Albuquerque, M.; Madhav, P. J.; Duraiswami, C. J. Am. Chem. Soc. 1997, 119, 10509-10524.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 10509-10524
-
-
Hopfinger, A.J.1
Wang, S.2
Tokarski, J.S.3
Jin, B.4
Albuquerque, M.5
Madhav, P.J.6
Duraiswami, C.7
-
4
-
-
3042756315
-
-
(a) Mekenyan, O.; Nikolova, N.; Schmieder, P.; Veith, G. QSAR Comb. Sci. 2004, 23, 5-18.
-
(2004)
QSAR Comb. Sci.
, vol.23
, pp. 5-18
-
-
Mekenyan, O.1
Nikolova, N.2
Schmieder, P.3
Veith, G.4
-
5
-
-
0037424596
-
-
(b) Mekenyan, O.; Nikolova, N.; Schmieder, P. J. Mol. Struct. (THEOCHEM) 2003, 622, 147-165.
-
(2003)
J. Mol. Struct. (THEOCHEM)
, vol.622
, pp. 147-165
-
-
Mekenyan, O.1
Nikolova, N.2
Schmieder, P.3
-
7
-
-
33646056871
-
-
QSAR Drug Des. Toxicol.
-
Lopez de Compadre, R. L.; Pearlstein, R. A.; Hopfinger, A. J.; Seydel, J. K. Pharmacochemistry Library 1987, 10 (QSAR Drug Des. Toxicol.), 149-156.
-
(1987)
Pharmacochemistry Library
, vol.10
, pp. 149-156
-
-
Lopez De Compadre, R.L.1
Pearlstein, R.A.2
Hopfinger, A.J.3
Seydel, J.K.4
-
8
-
-
10644250257
-
-
Additional parameters provided in Supporting Information, (a) Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864-871.
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
12
-
-
1942470906
-
-
(e) Giannozzi, P.; De Angelis, F.; Car, R. J. Chem. Phys. 2004, 13, 5903-5915.
-
(2004)
J. Chem. Phys.
, vol.13
, pp. 5903-5915
-
-
Giannozzi, P.1
De Angelis, F.2
Car, R.3
-
13
-
-
4243943295
-
-
(f) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
17
-
-
33646035407
-
-
note
-
The coupling decreases as the inverse of the difference of the unperturbed eigenvalues.
-
-
-
-
18
-
-
85030811293
-
-
Accelrys Inc.: San Diego
-
2, release 4.9; Accelrys Inc.: San Diego, 2003.
-
(2003)
2, Release 4.9
-
-
-
19
-
-
1842607847
-
-
R Foundation for Statistical Computing: Vienna, Austria
-
(a) R Development Core Team. R, A language and environment for statistical computing; R Foundation for Statistical Computing: Vienna, Austria, 2004; http://www.R-project.org.
-
(2004)
R, a Language and Environment for Statistical Computing
-
-
-
20
-
-
0042292781
-
-
(b) Lindberg, W.; Persson, J. A.; Wold, S. Anal. Chem. 1983, 55, 643-648.
-
(1983)
Anal. Chem.
, vol.55
, pp. 643-648
-
-
Lindberg, W.1
Persson, J.A.2
Wold, S.3
-
21
-
-
33646021491
-
-
release
-
Chemical Computing Group, Inc. MOE modeling environment, release 2005.08.
-
(2005)
MOE Modeling Environment
, vol.8
-
-
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