-
2
-
-
0032545216
-
-
(b) Kondru, R. K.; Wipf, P.; Beratan, D. N. Science 1998, 282, 2247-2250.
-
(1998)
Science
, vol.282
, pp. 2247-2250
-
-
Kondru, R.K.1
Wipf, P.2
Beratan, D.N.3
-
4
-
-
84962476313
-
-
(d) Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.; Frisch, M. J. J. Phys. Chem. A 2001, 105, 5356-5371.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 5356-5371
-
-
Stephens, P.J.1
Devlin, F.J.2
Cheeseman, J.R.3
Frisch, M.J.4
-
6
-
-
0041663820
-
-
(f) Stephens, P. J.; Devlin, F. J.; Cheeseman, J. R.; Drisch, M. J.; Bortolini, O.; Besse, P. Chirality 2003, 15, S57-S64.
-
(2003)
Chirality
, vol.15
-
-
Stephens, P.J.1
Devlin, F.J.2
Cheeseman, J.R.3
Drisch, M.J.4
Bortolini, O.5
Besse, P.6
-
7
-
-
18744367658
-
-
(g) Stephens, P. J.; McCann, D. M.; Cheeseman, J. R.; Frisch, M. J. Chirality 2005, 17, S52-S64.
-
(2005)
Chirality
, vol.17
-
-
Stephens, P.J.1
McCann, D.M.2
Cheeseman, J.R.3
Frisch, M.J.4
-
13
-
-
1842631708
-
-
(d) Norman, P.; Ruud, K.; Helgaker, T. J. Chem. Phys. 2004, 120, 5027-5035.
-
(2004)
J. Chem. Phys
, vol.120
, pp. 5027-5035
-
-
Norman, P.1
Ruud, K.2
Helgaker, T.3
-
14
-
-
1642543128
-
-
For computational rotations of chiral conformations of other small molecules, see
-
For computational rotations of chiral conformations of other small molecules, see: Wiberg, K. B.; Wang, Y.-G.; Vaccaro, P. H.; Cheeseman, J. R.; Trucks, G.; Frisch, M. J. Phys. Chem. A 2004, 108, 32-38.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 32-38
-
-
Wiberg, K.B.1
Wang, Y.-G.2
Vaccaro, P.H.3
Cheeseman, J.R.4
Trucks, G.5
Frisch, M.6
-
20
-
-
33845211973
-
-
Claborn, K.; Herreros, Cedres, J.; Isborn, C.; Zoulay, A.; Weckert, E.; Kaminsky, W.; Kahr, B. J. Am. Chem. Soc. 2006, 128, 14746.
-
(c) Claborn, K.; Herreros, Cedres, J.; Isborn, C.; Zoulay, A.; Weckert, E.; Kaminsky, W.; Kahr, B. J. Am. Chem. Soc. 2006, 128, 14746.
-
-
-
-
21
-
-
0036183644
-
-
(a) Kaminsky, W.; Thomas, P. A.; Glazer, A. M. Z. Kristallogr. 2002, 217, 1-7.
-
(2002)
Kristallogr
, vol.217
, pp. 1-7
-
-
Kaminsky, W.1
Thomas, P.A.2
Glazer, A.M.Z.3
-
25
-
-
84962359441
-
-
(a) Kongsted, J.; Pedersen, T. B.; Osted, A.; Hansen, A. E.; Mikkelsen, K. V.; Christiansen, O. J. Phys. Chem. A 2004, 108, 3632-3641.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 3632-3641
-
-
Kongsted, J.1
Pedersen, T.B.2
Osted, A.3
Hansen, A.E.4
Mikkelsen, K.V.5
Christiansen, O.6
-
32
-
-
34548176925
-
-
Helgaker, T, Jensen, H. J. A, Jørgensen, P, Olsen, J, Ruud, K, Ågren, H, Andersen, T, Bak, K. L, Bakken, V, Christiansen, O, Dahle, P, Dalskov, E. K, Enevoldsen, T, Fernandez, B, Heiberg, H, Hettema, H, Jonsson, D, Kirpekar, S, Kobayshi, R, Koch, H, Mikkelsen, K. V, Norman, P, Packer, M. J, Saue, T, Taylore, P. R, Vahtras, O. DALTON, a Molecular Electronic Structure Program, release 2.0; University of Rochester: Rochester, NY, 2005; see
-
Helgaker, T.; Jensen, H. J. A.; Jørgensen, P.; Olsen, J.; Ruud, K.; Ågren, H.; Andersen, T.; Bak, K. L.; Bakken, V.; Christiansen, O.; Dahle, P.; Dalskov, E. K.; Enevoldsen, T.; Fernandez, B.; Heiberg, H.; Hettema, H.; Jonsson, D.; Kirpekar, S.; Kobayshi, R.; Koch, H.; Mikkelsen, K. V.; Norman, P.; Packer, M. J.; Saue, T.; Taylore, P. R.; Vahtras, O. DALTON, a Molecular Electronic Structure Program, release 2.0; University of Rochester: Rochester, NY, 2005; see http://www.kjemi.uio.no/software/dalton/dalton.html.
-
-
-
-
35
-
-
0345491105
-
-
(b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
36
-
-
0034319445
-
-
2O are given in: Cai, Z.-L.; Tozer, D. J.; Reimers, J. R. J. Chem. Phys. 2000, 113, 7084-7096.
-
2O are given in: Cai, Z.-L.; Tozer, D. J.; Reimers, J. R. J. Chem. Phys. 2000, 113, 7084-7096.
-
-
-
-
38
-
-
0001212624
-
-
2O are given in: Koch, H.; Jensen, H. J. A.; Jørgensen, P.; Helgaker. T. J. Chem. Phys. 1990, 93, 3345-3350.
-
2O are given in: Koch, H.; Jensen, H. J. A.; Jørgensen, P.; Helgaker. T. J. Chem. Phys. 1990, 93, 3345-3350.
-
-
-
-
39
-
-
28844498523
-
-
2O, see: del Puerto, M. L.; Tiago, M. L.; Vasiliev, I.; Chelikowsky, J. R. Phys. Rev. A 2005, 72, 052504.
-
2O, see: del Puerto, M. L.; Tiago, M. L.; Vasiliev, I.; Chelikowsky, J. R. Phys. Rev. A 2005, 72, 052504.
-
-
-
-
40
-
-
34548164487
-
-
The oxygen was oriented at +0.2223944 bohr along the z-axis, the hydrogens were at -0.8895776z and ±1.4366479
-
The oxygen was oriented at +0.2223944 bohr along the z-axis, the hydrogens were at -0.8895776z and ±1.4366479.
-
-
-
-
41
-
-
34548145735
-
-
Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J. Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Persson, G. A, Najatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, HOnda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adama, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K. Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S. Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, ORtiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B>; Liu, G, Liashenko, A>; Piskorz, I, Komaromi, I, Martin, R. L, Fox, D. J, Ke
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E..; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J. Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Persson, G. A.; Najatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; HOnda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adama, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K. Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S. Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; ORtiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B>; Liu, G.; Liashenko, A>; Piskorz, I.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peny, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
-
-
-
-
43
-
-
0031558385
-
-
Jackson, S. M.; Nield, V. M.; Whitworth, R. W.; Oguro, M.; Wilson, C. C. J. Phys. Chem. B 1997, 101, 6142-6145.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 6142-6145
-
-
Jackson, S.M.1
Nield, V.M.2
Whitworth, R.W.3
Oguro, M.4
Wilson, C.C.5
-
44
-
-
22744438828
-
-
Fukazawa, H.; Hoshikawa, A.; Yamauchi, H.; Yamaguchi, Y.; Ishii, Y. J. Cryst. Growth 2005, 282, 251-259.
-
(2005)
J. Cryst. Growth
, vol.282
, pp. 251-259
-
-
Fukazawa, H.1
Hoshikawa, A.2
Yamauchi, H.3
Yamaguchi, Y.4
Ishii, Y.5
-
45
-
-
34548170624
-
-
Sept 4-9, American Astronomical Society: Washington, DC
-
McKinnnon, W. B.; Hofmeister, A. M. Proceedings of the 37th American Astronomical Society Division of Planetary Sciences Meeting, Sept 4-9, 2005; American Astronomical Society: Washington, DC, 2005.
-
(2005)
Proceedings of the 37th American Astronomical Society Division of Planetary Sciences Meeting
-
-
McKinnnon, W.B.1
Hofmeister, A.M.2
-
46
-
-
33845313939
-
-
Fukazawa, H.; Hoshikawa, A.; Ishii, Y.; Chakoumakos, B. C.; Fernandez-Baca, J. A. Astrophys. J. 2006, 652, L57-L60.
-
(2006)
Astrophys. J
, vol.652
-
-
Fukazawa, H.1
Hoshikawa, A.2
Ishii, Y.3
Chakoumakos, B.C.4
Fernandez-Baca, J.A.5
-
47
-
-
9144256059
-
-
Kaminsky, W.; Claborn, K.; Kahr, B. Chem. Soc. Rev. 2004, 33, 514-525.
-
(2004)
Chem. Soc. Rev
, vol.33
, pp. 514-525
-
-
Kaminsky, W.1
Claborn, K.2
Kahr, B.3
|