-
1
-
-
84962339205
-
-
10.1002/(SICI)1096-987X(199702)18:3<313::AID-JCC2>3.0.CO;2-X
-
M. L. Sanchez, M. A. Aguilar, and F. J. Olivares del Valle, J. Comput. Chem. 18 (3), 313-322 (1997). 10.1002/(SICI)1096-987X(199702)18:3<313::AID- JCC2>3.0.CO;2-X
-
(1997)
J. Comput. Chem.
, vol.18
, Issue.3
, pp. 313-322
-
-
Sanchez, M.L.1
Aguilar, M.A.2
Olivares Del Valle, F.J.3
-
2
-
-
84962366902
-
-
10.1016/S0166-1280(97)00319-9
-
M. L. S. Mendoza, M. A. Aguilar, and F. J. Olivares del Valle, J. Mol. Struct.: THEOCHEM 426 (1-3), 181-190 (1998). 10.1016/S0166-1280(97)00319-9
-
(1998)
J. Mol. Struct.: THEOCHEM
, vol.426
, Issue.13
, pp. 181-190
-
-
Mendoza, M.L.S.1
Aguilar, M.A.2
Olivares Del Valle, F.J.3
-
3
-
-
0142184976
-
-
10.1016/S0010-4655(03)00351-5
-
I. F. Galván, M. L. Sánchez, M. E. Martín, F. J. Olivares del Valle, and M. A. Aguilar, Comput. Phys. Commun. 155 (3), 244-259 (2003). 10.1016/S0010-4655(03)00351-5
-
(2003)
Comput. Phys. Commun.
, vol.155
, Issue.3
, pp. 244-259
-
-
Galván, I.F.1
Sánchez, M.L.2
Martín, M.E.3
Olivares Del Valle, F.J.4
Aguilar, M.A.5
-
4
-
-
43949098257
-
-
10.1021/jp711496y
-
E. Rosta, M. Haranczyk, Z. T. Chu, and A. Warshel, J. Phys. Chem. B 112 (18), 5680-5692 (2008). 10.1021/jp711496y
-
(2008)
J. Phys. Chem. B
, vol.112
, Issue.18
, pp. 5680-5692
-
-
Rosta, E.1
Haranczyk, M.2
Chu, Z.T.3
Warshel, A.4
-
5
-
-
84861708450
-
-
10.1063/1.3699234
-
H. Nakano and T. Yamamoto, J. Chem. Phys. 136 (13), 134107-134117 (2012). 10.1063/1.3699234
-
(2012)
J. Chem. Phys.
, vol.136
, Issue.13
, pp. 134107-134117
-
-
Nakano, H.1
Yamamoto, T.2
-
6
-
-
84872009689
-
-
(unpublished).
-
N. M. Thellamurege, D. J. Si, F. C. Cui, H. B. Zhu, R. Lai, and H. Li, QuanPol: A full spectrum and seamless QM/MM program. (unpublished).
-
QuanPol: A Full Spectrum and Seamless QM/MM Program
-
-
Thellamurege, N.M.1
Si, D.J.2
Cui, F.C.3
Zhu, H.B.4
Lai, R.5
Li, H.6
-
7
-
-
33947085285
-
-
10.1021/ar50071a002
-
W. A. Goddard, T. H. Dunning, W. J. Hunt, and P. J. Hay, Acc. Chem. Res. 6 (11), 368-376 (1973). 10.1021/ar50071a002
-
(1973)
Acc. Chem. Res.
, vol.6
, Issue.11
, pp. 368-376
-
-
Goddard, W.A.1
Dunning, T.H.2
Hunt, W.J.3
Hay, P.J.4
-
8
-
-
34250699732
-
-
10.1063/1.441359
-
P. E. M. Siegbahn, J. Almlof, A. Heiberg, and B. O. Roos, J. Chem. Phys. 74 (4), 2384-2396 (1981). 10.1063/1.441359
-
(1981)
J. Chem. Phys.
, vol.74
, Issue.4
, pp. 2384-2396
-
-
Siegbahn, P.E.M.1
Almlof, J.2
Heiberg, A.3
Roos, B.O.4
-
11
-
-
33746309544
-
-
10.1063/1.2140687
-
J. M. Rintelman, M. S. Gordon, G. D. Fletcher, and J. Ivanic, J. Chem. Phys. 124 (3), 034303 (2006). 10.1063/1.2140687
-
(2006)
J. Chem. Phys.
, vol.124
, Issue.3
, pp. 034303
-
-
Rintelman, J.M.1
Gordon, M.S.2
Fletcher, G.D.3
Ivanic, J.4
-
12
-
-
0042113153
-
-
10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. 140 (4A), A1133-A1138 (1965). 10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev.
, vol.140
, Issue.4 A
-
-
Kohn, W.1
Sham, L.J.2
-
13
-
-
0001157659
-
-
in, edited by D. P. Chong (World Scientific, Singapore)
-
M. E. Casida, in Recent Advances in Density Functional Methods, edited by, D. P. Chong, (World Scientific, Singapore, 1995), p. 155.
-
(1995)
Recent Advances in Density Functional Methods
, pp. 155
-
-
Casida, M.E.1
-
14
-
-
0000287603
-
-
10.1063/1.475855
-
M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108 (11), 4439-4449 (1998). 10.1063/1.475855
-
(1998)
J. Chem. Phys.
, vol.108
, Issue.11
, pp. 4439-4449
-
-
Casida, M.E.1
Jamorski, C.2
Casida, K.C.3
Salahub, D.R.4
-
15
-
-
6944251055
-
-
10.1103/PhysRev.46.618
-
C. Moller and M. S. Plesset, Phys. Rev. 46 (7), 618-622 (1934). 10.1103/PhysRev.46.618
-
(1934)
Phys. Rev.
, vol.46
, Issue.7
, pp. 618-622
-
-
Moller, C.1
Plesset, M.S.2
-
16
-
-
84893169025
-
-
10.1002/jcc.540141112
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14 (11), 1347-1363 (1993). 10.1002/jcc.540141112
-
(1993)
J. Comput. Chem.
, vol.14
, Issue.11
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
17
-
-
84885142464
-
-
in, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam).
-
M. S. Gordon and M. W. Schmidt, in Theory and Applications of Computational Chemistry, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005).
-
(2005)
Theory and Applications of Computational Chemistry
-
-
Gordon, M.S.1
Schmidt, M.W.2
-
18
-
-
33746614482
-
-
10.1063/1.456153
-
T. H. Dunning, J. Chem. Phys. 90 (2), 1007-1023 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, Issue.2
, pp. 1007-1023
-
-
Dunning, T.H.1
-
19
-
-
0004016501
-
-
10.1063/1.445869
-
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79 (2), 926-935 (1983). 10.1063/1.445869
-
(1983)
J. Chem. Phys.
, vol.79
, Issue.2
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
20
-
-
2942532422
-
-
10.1002/jcc.20035
-
J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, J. Comput. Chem. 25 (9), 1157-1174 (2004). 10.1002/jcc.20035
-
(2004)
J. Comput. Chem.
, vol.25
, Issue.9
, pp. 1157-1174
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
21
-
-
84877779208
-
-
AMBER 12 software (University of California, San Francisco).
-
D. A. Case, T. A. Darden, T. E. Cheatham III, C. L. Simmerling, J. Wang, R. E. Duke, R. Luo, R. C. Walker, W. Zhang, K. M. Merz, B. Roberts, S. Hayik, A. Roitberg, G. Seabra, J. Swails, A. W. Goetz, I. Kolossváry, K. F. Wong, F. Paesani, J. Vanicek, R. M. Wolf, J. Liu, X. Wu, S. R. Brozell, T. Steinbrecher, H. Gohlke, Q. Cai, X. Ye, J. Wang, M. J. Hsieh, G. Cui, D. R. Roe, D. H. Mathews, M. G. Seetin, R. Salomon-Ferrer, C. Sagui, V. Babin, T. Luchko, S. Gusarov, A. Kovalenko, and P. A. Kollman, AMBER 12 software (University of California, San Francisco, 2012).
-
(2012)
-
-
Case, D.A.1
Darden, T.A.2
Cheatham Iii., T.E.3
Simmerling, C.L.4
Wang, J.5
Duke, R.E.6
Luo, R.7
Walker, R.C.8
Zhang, W.9
Merz, K.M.10
Roberts, B.11
Hayik, S.12
Roitberg, A.13
Seabra, G.14
Swails, J.15
Goetz, A.W.16
Kolossváry, I.17
Wong, K.F.18
Paesani, F.19
Vanicek, J.20
Wolf, R.M.21
Liu, J.22
Wu, X.23
Brozell, S.R.24
Steinbrecher, T.25
Gohlke, H.26
Cai, Q.27
Ye, X.28
Wang, J.29
Hsieh, M.J.30
Cui, G.31
Roe, D.R.32
Mathews, D.H.33
Seetin, M.G.34
Salomon-Ferrer, R.35
Sagui, C.36
Babin, V.37
Luchko, T.38
Gusarov, S.39
Kovalenko, A.40
Kollman, P.A.41
more..
-
22
-
-
77954566051
-
-
10.1039/c0cp00111b
-
F.-Y. Dupradeau, A. Pigache, T. Zaffran, C. Savineau, R. Lelong, N. Grivel, D. Lelong, W. Rosanski, and P. Cieplak, Phys. Chem. Chem. Phys. 12 (28), 7821-7839 (2010). 10.1039/c0cp00111b
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, Issue.28
, pp. 7821-7839
-
-
Dupradeau, F.-Y.1
Pigache, A.2
Zaffran, T.3
Savineau, C.4
Lelong, R.5
Grivel, N.6
Lelong, D.7
Rosanski, W.8
Cieplak, P.9
-
23
-
-
0033597235
-
-
10.1074/jbc.274.17.11817
-
T. Kohzuma, T. Inoue, F. Yoshizaki, Y. Sasakawa, K. Onodera, S. Nagatomo, T. Kitagawa, S. Uzawa, Y. Isobe, Y. Sugimura, M. Gotowda, and Y. Kai, J. Biol. Chem. 274 (17), 11817-11823 (1999). 10.1074/jbc.274.17.11817
-
(1999)
J. Biol. Chem.
, vol.274
, Issue.17
, pp. 11817-11823
-
-
Kohzuma, T.1
Inoue, T.2
Yoshizaki, F.3
Sasakawa, Y.4
Onodera, K.5
Nagatomo, S.6
Kitagawa, T.7
Uzawa, S.8
Isobe, Y.9
Sugimura, Y.10
Gotowda, M.11
Kai, Y.12
-
24
-
-
0033954256
-
-
10.1093/nar/28.1.235
-
H. M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov, and P. E. Bourne, Nucl. Acids Res. 28 (1), 235-242 (2000). 10.1093/nar/28.1.235
-
(2000)
Nucl. Acids Res.
, vol.28
, Issue.1
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
25
-
-
0031718310
-
-
10.1093/bioinformatics/14.6.523
-
R. Rodriguez, G. Chinea, N. Lopez, T. Pons, and G. Vriend, Bioinformatics 14 (6), 523-528 (1998). 10.1093/bioinformatics/14.6.523
-
(1998)
Bioinformatics
, vol.14
, Issue.6
, pp. 523-528
-
-
Rodriguez, R.1
Chinea, G.2
Lopez, N.3
Pons, T.4
Vriend, G.5
-
26
-
-
0029011701
-
-
10.1021/ja00124a002
-
W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117 (19), 5179-5197 (1995). 10.1021/ja00124a002
-
(1995)
J. Am. Chem. Soc.
, vol.117
, Issue.19
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
27
-
-
33645949559
-
-
10.1063/1.444267
-
M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. Defrees, and J. A. Pople, J. Chem. Phys. 77 (7), 3654-3665 (1982). 10.1063/1.444267
-
(1982)
J. Chem. Phys.
, vol.77
, Issue.7
, pp. 3654-3665
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
Pople, J.A.7
-
28
-
-
0001508425
-
-
10.1063/1.476673
-
V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109 (4), 1223-1229 (1998). 10.1063/1.476673
-
(1998)
J. Chem. Phys.
, vol.109
, Issue.4
, pp. 1223-1229
-
-
Rassolov, V.A.1
Pople, J.A.2
Ratner, M.A.3
Windus, T.L.4
-
29
-
-
48749148224
-
-
10.1016/0021-9991(83)90014-1
-
H. C. Andersen, J. Comput. Phys. 52 (1), 24-34 (1983). 10.1016/0021-9991(83)90014-1
-
(1983)
J. Comput. Phys.
, vol.52
, Issue.1
, pp. 24-34
-
-
Andersen, H.C.1
-
30
-
-
84877762043
-
-
See supplementary material at E-JCPSA6-138-023318 for Tables S1, S2, S3, S4, S5, and S6.
-
See supplementary material at http://dx.doi.org/10.1063/1.4803143 E-JCPSA6-138-023318 for Tables S1, S2, S3, S4, S5, and S6.
-
-
-
-
31
-
-
0003718311
-
-
(Elsevier, Amsterdam).
-
S. Huzinaga, J. Andzelm, M. Klobukowski, E. Radzio-Andzelm, Y. Sakai, and H. Tatewaki, Gaussian Basis Sets for Molecular Calculations (Elsevier, Amsterdam, 1984).
-
(1984)
Gaussian Basis Sets for Molecular Calculations
-
-
Huzinaga, S.1
Andzelm, J.2
Klobukowski, M.3
Radzio-Andzelm, E.4
Sakai, Y.5
Tatewaki, H.6
-
33
-
-
0024753040
-
-
10.1021/je00058a001
-
U. Kaatze, J. Chem. Eng. Data 34 (4), 371-374 (1989). 10.1021/je00058a001
-
(1989)
J. Chem. Eng. Data
, vol.34
, Issue.4
, pp. 371-374
-
-
Kaatze, U.1
|