-
2
-
-
34547507515
-
-
10.1007/978-3-540-38085-6
-
H. Senn and W. Thiel, Top. Curr. Chem. 268, 173 (2007). 10.1007/978-3-540-38085-6
-
(2007)
Top. Curr. Chem.
, vol.268
, pp. 173
-
-
Senn, H.1
Thiel, W.2
-
3
-
-
0000049872
-
-
10.1002/(SICI)1097-461X(199 6)60:61189::AID-QUA73.0.CO;2-W
-
K. P. Eurenius, D. C. Chatfield, B. R. Brooks, and M. Hodoek, Int. J. Quantum Chem. 60, 1189 (1996). 10.1002/(SICI)1097-461X(1996)60:61189::AID-QUA73. 0.CO;2-W
-
(1996)
Int. J. Quantum Chem.
, vol.60
, pp. 1189
-
-
Eurenius, K.P.1
Chatfield, D.C.2
Brooks, B.R.3
Hodoek, M.4
-
5
-
-
16444385400
-
-
10.1016/0009-2614(74)80109-0
-
G. M. Torrie and J. P. Valleau, Chem. Phys. Lett. 28 (4), 578 (1974). 10.1016/0009-2614(74)80109-0
-
(1974)
Chem. Phys. Lett.
, vol.28
, Issue.4
, pp. 578
-
-
Torrie, G.M.1
Valleau, J.P.2
-
7
-
-
1842854171
-
-
10.1063/1.1740193
-
R. W. Zwanzig, J. Chem. Phys. 22, 1420 (1954). 10.1063/1.1740193
-
(1954)
J. Chem. Phys.
, vol.22
, pp. 1420
-
-
Zwanzig, R.W.1
-
8
-
-
0842341771
-
-
10.1021/ja00299a024
-
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985). 10.1021/ja00299a024
-
(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
-
9
-
-
84988129057
-
-
10.1002/jcc.540100208
-
J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989). 10.1002/jcc.540100208
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 209
-
-
Stewart, J.J.P.1
-
10
-
-
1542779956
-
-
10.1103/PhysRevB.58.7260
-
M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998). 10.1103/PhysRevB.58.7260
-
(1998)
Phys. Rev. B
, vol.58
, pp. 7260
-
-
Elstner, M.1
Porezag, D.2
Jungnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, Th.6
Suhai, S.7
Seifert, G.8
-
11
-
-
0036285978
-
-
10.1021/ar010033z
-
A. Warshel, Acc. Chem. Res. 35, 385 (2002). 10.1021/ar010033z
-
(2002)
Acc. Chem. Res.
, vol.35
, pp. 385
-
-
Warshel, A.1
-
13
-
-
57549110245
-
-
10.1021/ja807269j
-
P. Hu, S. Wang, and Y. Zhang, J. Am. Chem. Soc. 130, 16721, 2008. 10.1021/ja807269j
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 16721
-
-
Hu, P.1
Wang, S.2
Zhang, Y.3
-
14
-
-
73349112879
-
-
10.1021/jp9080614
-
Z. Ke, S. Wang, D. Xie, and Y. Zhang, J. Phys. Chem. B 113 (52), 16705 (2009). 10.1021/jp9080614
-
(2009)
J. Phys. Chem. B
, vol.113
, Issue.52
, pp. 16705
-
-
Ke, Z.1
Wang, S.2
Xie, D.3
Zhang, Y.4
-
15
-
-
79953276704
-
-
10.1021/jp200843s
-
Z. Ke, H. Guo, D. Xie, S. Wang, and Y. Zhang, J. Phys. Chem. B 115 (13), 3725 (2011). 10.1021/jp200843s
-
(2011)
J. Phys. Chem. B
, vol.115
, Issue.13
, pp. 3725
-
-
Ke, Z.1
Guo, H.2
Xie, D.3
Wang, S.4
Zhang, Y.5
-
16
-
-
58149152963
-
-
10.1021/ct800261j
-
P. Brown, C. J. Woods, S. McIntosh-Smith, and F. R. Manby, J. Chem. Theory Comput. 4, 1620 (2008). 10.1021/ct800261j
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1620
-
-
Brown, P.1
Woods, C.J.2
McIntosh-Smith, S.3
Manby, F.R.4
-
18
-
-
77953418661
-
-
10.1002/jcc.21485
-
P. Brown, C. J. Woods, S. McIntosh-Smith, and F. R. Manby, J. Comput. Chem. 31, 2008 (2010). 10.1002/jcc.21485
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 2008
-
-
Brown, P.1
Woods, C.J.2
McIntosh-Smith, S.3
Manby, F.R.4
-
19
-
-
0042113153
-
-
10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965). 10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev. A
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
21
-
-
0000780089
-
-
10.1103/PhysRevB.31.1770
-
J. Harris, Phys. Rev. B 31, 1770 (1985). 10.1103/PhysRevB.31.1770
-
(1985)
Phys. Rev. B
, vol.31
, pp. 1770
-
-
Harris, J.1
-
23
-
-
10844224532
-
-
10.1080/0026897042000274801
-
R. Polly, H. J. Werner, F. R. Manby, and P. J. Knowles, Mol. Phys. 102, 2311 (2004). 10.1080/0026897042000274801
-
(2004)
Mol. Phys.
, vol.102
, pp. 2311
-
-
Polly, R.1
Werner, H.J.2
Manby, F.R.3
Knowles, P.J.4
-
24
-
-
1542779956
-
-
10.1103/PhysRevB.58.7260
-
M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58 (11), 7260 (1998). 10.1103/PhysRevB.58.7260
-
(1998)
Phys. Rev. B
, vol.58
, Issue.11
, pp. 7260
-
-
Elstner, M.1
Porezag, D.2
Jungnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, Th.6
Suhai, S.7
Seifert, G.8
-
25
-
-
0035138648
-
-
10.1021/jp0029109
-
Q. Cui, M. Elstner, E. Kaxiras, Th. Frauenheim, and M. Karplus, J. Phys. Chem. B 105, 569 (2001). 10.1021/jp0029109
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 569
-
-
Cui, Q.1
Elstner, M.2
Kaxiras, E.3
Frauenheim, Th.4
Karplus, M.5
-
26
-
-
0000963471
-
-
10.1103/PhysRevB.54.16515
-
W. Hierse and E. B. Stechel, Phys. Rev. B 54 (23), 16515 (1996). 10.1103/PhysRevB.54.16515
-
(1996)
Phys. Rev. B
, vol.54
, Issue.23
, pp. 16515
-
-
Hierse, W.1
Stechel, E.B.2
-
28
-
-
33745145494
-
-
10.1002/anie.199406201
-
R. F. W. Bader, P. L. A. Popelier, and T. A. Keith, Angew. Chem., Int. Ed. 33, 620 (1994). 10.1002/anie.199406201
-
(1994)
Angew. Chem., Int. Ed.
, vol.33
, pp. 620
-
-
Bader, R.F.W.1
Popelier, P.L.A.2
Keith, T.A.3
-
32
-
-
34247193113
-
-
10.1063/1.2715563
-
P. Bultinck, C. Van Alsenoy, P. W. Ayers, and R. Carb-Dorca, J. Chem. Phys. 126, 144111 (2007). 10.1063/1.2715563
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 144111
-
-
Bultinck, P.1
Van Alsenoy, C.2
Ayers, P.W.3
Carb-Dorca, R.4
-
34
-
-
80052392724
-
-
See BLE/high/pose/least.htm. for pose estimation from corresponding feature data (Accessed February 3, 2011)
-
See http://homepages.inf.ed.ac.uk/rbf/CVonline/LOCAL-COPIES/MAR- BLE/high/pose/least.htm. for pose estimation from corresponding feature data (Accessed February 3, 2011).
-
-
-
-
35
-
-
0024772068
-
-
10.1109/21.44063
-
R. M. Haralick, H. Joo, C.-N. Lee, X. Zhuang, V. G. Vaidya, and M. B. Kim, IEEE Trans. Syst. Man. Cybern. 19 (6), 1426 (1989). 10.1109/21.44063
-
(1989)
IEEE Trans. Syst. Man. Cybern.
, vol.19
, Issue.6
, pp. 1426
-
-
Haralick, R.M.1
Joo, H.2
Lee, C.-N.3
Zhuang, X.4
Vaidya, V.G.5
Kim, M.B.6
-
39
-
-
0043049887
-
-
10.1063/1.454033
-
A. D. Becke, J. Chem. Phys. 88, 2547 (1988). 10.1063/1.454033
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 2547
-
-
Becke, A.D.1
-
41
-
-
4243943295
-
-
10.1103/PhysRevLett.77.3865
-
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77 (18), 3865 (1996). 10.1103/PhysRevLett.77.3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, Issue.18
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
42
-
-
4243553426
-
-
10.1103/PhysRevA.38.3098
-
A. D. Becke, Phys. Rev. A 38 (6), 3098 (1988). 10.1103/PhysRevA.38.3098
-
(1988)
Phys. Rev. A
, vol.38
, Issue.6
, pp. 3098
-
-
Becke, A.D.1
-
44
-
-
0038596731
-
-
10.1016/0009-2614(89)87234-3
-
B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989). 10.1016/0009-2614(89)87234-3
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 200
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
45
-
-
33746614482
-
-
10.1063/1.456153
-
T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
46
-
-
79955597447
-
-
a package of ab initio programs, H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schtz, and others; see
-
MOLPRO, version 2010.1, a package of ab initio programs, H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schtz, and others; see http://www.molpro.net.
-
MOLPRO, version 2010.1
-
-
-
47
-
-
2342565009
-
-
10.1039/b313759g
-
K. E. Ranaghan, L. Riddler, W. Szefczyk, J. Hermann, and A. J. Mulholland, Org. Biomol. Chem. 2 (7), 968 (2004). 10.1039/b313759g
-
(2004)
Org. Biomol. Chem.
, vol.2
, Issue.7
, pp. 968
-
-
Ranaghan, K.E.1
Riddler, L.2
Szefczyk, W.3
Hermann, J.4
Mulholland, A.J.5
-
48
-
-
79951592576
-
-
10.1039/c0ob00691b
-
F. Claeyssens, K. E. Ranaghan, N. Lawan, S. J. Macrae, F. R. Manby, J. N. Harvey, and A. J. Mulholland, Org. Biomol. Chem. 9, 1578 (2011). 10.1039/c0ob00691b
-
(2011)
Org. Biomol. Chem.
, vol.9
, pp. 1578
-
-
Claeyssens, F.1
Ranaghan, K.E.2
Lawan, N.3
MacRae, S.J.4
Manby, F.R.5
Harvey, J.N.6
Mulholland, A.J.7
-
50
-
-
0038615889
-
-
10.1021/ja021424r
-
C. Guimaraes, M. Repasky, J. Chandrasekhar, J Tirado-Rives, and W. Jorgensen, J. Am. Chem. Soc. 125, 6892 (2003). 10.1021/ja021424r
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 6892
-
-
Guimaraes, C.1
Repasky, M.2
Chandrasekhar, J.3
Tirado-Rives, J.4
Jorgensen, W.5
-
51
-
-
0038056330
-
-
10.1007/s00214-002-0421-3
-
H. L. Woodcock, M. Hodoek, P. Sherwood, Y. Lee, H. F. Schaefer, and B. Brooks, Theor. Chem. Acc. 109, 140 (2003). 10.1007/s00214-002-0421-3
-
(2003)
Theor. Chem. Acc.
, vol.109
, pp. 140
-
-
Woodcock, H.L.1
Hodoek, M.2
Sherwood, P.3
Lee, Y.4
Schaefer, H.F.5
Brooks, B.6
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