-
1
-
-
0942265469
-
-
(a) Liu, H.; Gao, J.; Maynard, L.; Saito, D. Y.; Kool, E. T. J. Am. Chem. Soc. 2004,726, 1102-1109.
-
(2004)
J. Am. Chem. Soc.
, vol.726
, pp. 1102-1109
-
-
Liu, H.1
Gao, J.2
Maynard, L.3
Saito, D.Y.4
Kool, E.T.5
-
2
-
-
4644365696
-
-
(b) Gao, J.; Liu, H.; Kool, E. T. J. Am. Chem. Soc. 2004, 126, 11826-11831.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 11826-11831
-
-
Gao, J.1
Liu, H.2
Kool, E.T.3
-
3
-
-
12344282567
-
-
(c) Liu, R; Gao, J.; Kool, E. T. J. Org. Chem. 2005, 70, 639-647.
-
(2005)
J. Org. Chem.
, vol.70
, pp. 639-647
-
-
Liu, R.1
Gao, J.2
Kool, E.T.3
-
4
-
-
0242332191
-
-
(d) Liu, H.; Gao, J.; Lynch, S. R.; Saito, Y. D.; Maynard, L.; Kool E. T. Science 2003, 302, 868-871.
-
(2003)
Science
, vol.302
, pp. 868-871
-
-
Liu, H.1
Gao, J.2
Lynch, S.R.3
Saito, Y.D.4
Maynard, L.5
Kool, E.T.6
-
5
-
-
3042775466
-
-
(e) Liu, H.; Gao, J.; Lynch, S. R.; Kool, E. T. J. Am. Chem. Soc. 2004, 726, 6900-6905.
-
(2004)
J. Am. Chem. Soc.
, vol.726
, pp. 6900-6905
-
-
Liu, H.1
Gao, J.2
Lynch, S.R.3
Kool, E.T.4
-
6
-
-
84906378668
-
-
(f) Liu, H.; Gao, J.; Kool, E. T. J. Am. Chem. Soc. 2005, 727, 13961402.
-
(2005)
J. Am. Chem. Soc.
, vol.727
, pp. 13961402
-
-
Liu, H.1
Gao, J.2
Kool, E.T.3
-
7
-
-
18844378119
-
-
(g) Gao, J.; Liu, H.; Kool, E. T. Angew. Chem., Int. Ed. 2005, 44, 3118-3122.
-
(2005)
Angew. Chem., Int. Ed.
, vol.44
, pp. 3118-3122
-
-
Gao, J.1
Liu, H.2
Kool, E.T.3
-
8
-
-
8844243232
-
-
(a) Lu, H.; He, K.; Kool, E. T. Angew. Chem., Int. Ed. 2004, 43, 5834-5836.
-
(2004)
Angew. Chem., Int. Ed.
, vol.43
, pp. 5834-5836
-
-
Lu, H.1
He, K.2
Kool, E.T.3
-
11
-
-
27644567193
-
-
Kim, T. W.; Delaney, J. C.; Essigmann, J. M.; Kool, E. T. Proc. Natl. Acad. Sci. U.S.A. 2005, 702, 15803-15808.
-
(2005)
Proc. Natl. Acad. Sci. U.S.A.
, vol.702
, pp. 15803-15808
-
-
Kim, T.W.1
Delaney, J.C.2
Essigmann, J.M.3
Kool, E.T.4
-
12
-
-
4143125533
-
-
(a) Ding, B.; Sha, R.; Seeman, N. C.; J. Am. Chem. Soc. 2004, 726, 10230-10231.
-
(2004)
J. Am. Chem. Soc.
, vol.726
, pp. 10230-10231
-
-
Ding, B.1
Sha, R.2
Seeman, N.C.3
-
13
-
-
85015106657
-
-
(b) Seeman, N. C. Nature 2003, 421, 427-431.
-
(2003)
Nature
, vol.421
, pp. 427-431
-
-
Seeman, N.C.1
-
14
-
-
28144442040
-
-
Fuentes-Cabrera, M.; Sumpter, B. G.; Wells, J. C. J. Phys. Chem. B2005, 709,21135-21139.
-
(2005)
J. Phys. Chem. B
, vol.709
, pp. 21135-21139
-
-
Fuentes-Cabrera, M.1
Sumpter, B.G.2
Wells, J.C.3
-
15
-
-
84962429270
-
-
Huertas, O.; Blas, J. R.; Soteras, I.; Orozco, M.; Luque, F. J. J. Phys. Chem. A 2006, 770, 510-518.
-
(2006)
J. Phys. Chem. A
, vol.770
, pp. 510-518
-
-
Huertas, O.1
Blas, J.R.2
Soteras, I.3
Orozco, M.4
Luque, F.J.5
-
17
-
-
0242338386
-
-
Pacific Northwest National Laboratory: Richland, WA
-
(a) Aprà, E.; et al. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratory: Richland, WA, 2005.
-
NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7
, pp. 2005
-
-
Aprà, E.1
-
18
-
-
0034625269
-
-
(b) Kendall, R. A.; Aprà, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Comm. 2000, 128, 260-283.
-
(2000)
Comput. Phys. Comm.
, vol.128
, pp. 260-283
-
-
Kendall, R.A.1
Aprà, E.2
Bernholdt, D.E.3
Bylaska, E.J.4
Dupuis, M.5
Fann, G.I.6
Harrison, R.J.7
Ju, J.8
Nichols, J.A.9
Nieplocha, J.10
Straatsma, T.P.11
Windus, T.L.12
Wong, A.T.13
-
23
-
-
0000216001
-
-
(b) Vosko, S. J.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200-1211
-
-
Vosko, S.J.1
Wilk, L.2
Nusair, M.3
-
25
-
-
23244460838
-
-
Perdew, J. P.; Chvary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6887.
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671-6887
-
-
Perdew, J.P.1
Chvary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
27
-
-
84906379636
-
-
note
-
In some cases, the same torsion angles in the natural, x- and y-bases have different signs. For example the torsion angle defined by H61-N6-C6-Cl is positive in A and yA and negative in xA. This difference in sign is caused by the direction in which the hydrogen atoms were bent away from the plane of the aromatic rings in the initial configurations. In this particular example, we initially bent the hydrogen atoms of A (yA) and xA in opposite directions, and the optimization of the structures did not change this fact. Despite this, comparisons can still be made.
-
-
-
-
28
-
-
0000155130
-
-
Bludsky, O.; Sponer, J.; Leszczynski, J.; Spirko, V.; Hobza, P. J. Chem. Phys. 1996, 705, 11042-11050.
-
(1996)
J. Chem. Phys.
, vol.705
, pp. 11042-11050
-
-
Bludsky, O.1
Sponer, J.2
Leszczynski, J.3
Spirko, V.4
Hobza, P.5
-
32
-
-
3442897901
-
-
(a) Wang, H.; Lewis, J. P.; Sankey, O. F. Phys. Rev. Lett. 2004, 93, 016401-1-016401-4.
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 164011-164014
-
-
Wang, H.1
Lewis, J.P.2
Sankey, O.F.3
-
33
-
-
0038739103
-
-
(b) Lewis, J. P.; Cheatham, T. E.; Starikov, E. B.; Wang, H.; Sankey, O. F. J. Phys. Chem. B 2003, 707, 2581-2587.
-
(2003)
J. Phys. Chem. B
, vol.707
, pp. 2581-2587
-
-
Lewis, J.P.1
Cheatham, T.E.2
Starikov, E.B.3
Wang, H.4
Sankey, O.F.5
-
34
-
-
0034351063
-
-
(c) de Pablo, P.; Moreno-Herrero, F.; Colchero, J.; Gómez-Herrero, J.; Herrero, P.; Baro, A. M.; Ordejón, P.; Soler, J. M.; Artacho, E. Phys. Rev. Lett. 2000, 85, 4992-4995.
-
(2000)
Phys. Rev. Lett.
, vol.85
, pp. 4992-4995
-
-
De Pablo, P.1
Moreno-Herrero, F.2
Colchero, J.3
Gómez-Herrero, J.4
Herrero, P.5
Baro, A.M.6
Ordejón, P.7
Soler, J.M.8
Artacho, E.9
-
35
-
-
0346394774
-
-
Preuss, M.; Schmidt, W. G.; Seino, K.; Furthmüller; Bechstedt, F. J. Comput. Chem. 2004, 25, 112-122.
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 112-122
-
-
Preuss, M.1
Schmidt, W.G.2
Seino, K.3
Furthmüller4
Bechstedt, F.5
|