-
1
-
-
0037166002
-
-
Itkis, M. E.; Chi, X.; Cordes, A. W.; Haddon, R. C. Science 2002, 296, 1443.
-
(2002)
Science
, vol.296
, pp. 1443
-
-
Itkis, M.E.1
Chi, X.2
Cordes, A.W.3
Haddon, R.C.4
-
2
-
-
0034799193
-
-
Chi, X.; Itkis, M. E.; Kirschbaum, K.; Pinkerton, A. A.; Oakley, R. T.; Cordes, A. W.; Haddon, R. C. J. Am. Chem. Soc. 2001, 123, 4041.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 4041
-
-
Chi, X.1
Itkis, M.E.2
Kirschbaum, K.3
Pinkerton, A.A.4
Oakley, R.T.5
Cordes, A.W.6
Haddon, R.C.7
-
3
-
-
0242339475
-
-
in press
-
It is essential to use an appropriate level of theory and basis set to obtain reliable intermolecular level splittings, see: Huang, J.; Kertesz, M. J. Phys. Chem. B 2003, 107, in press.
-
(2003)
J. Phys. Chem. B.
, vol.107
-
-
Huang, J.1
Kertesz, M.2
-
4
-
-
0033544359
-
-
Chi, X.; Itkis, M. E.; Patrick, B. O.; Barclay, T. M.; Reed, R. W.; Oakley, R. T.; Cordes, A. W.; Haddon, R. C. J. Am. Chem. Soc. 1999, 121, 10395.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 10395
-
-
Chi, X.1
Itkis, M.E.2
Patrick, B.O.3
Barclay, T.M.4
Reed, R.W.5
Oakley, R.T.6
Cordes, A.W.7
Haddon, R.C.8
-
5
-
-
0037197928
-
-
Brédas, J. L.; Calbert, J. P.; da Silva Filho, D. A.; Cornil, J. Proc. National Acad. Sci. U.S.A. 2002, 99, 5804.
-
(2002)
Proc. National Acad. Sci. U.S.A.
, vol.99
, pp. 5804
-
-
Brédas, J.L.1
Calbert, J.P.2
Da Silva Filho, D.A.3
Cornil, J.4
-
7
-
-
0035796428
-
-
(b) Novoa, J. J.; Lafuente, P.; Del Sesto, R. E.; Miller, J. S. Angew. Chem., Int. Ed. 2001, 40, 2540.
-
(2001)
Angew. Chem., Int. Ed.
, vol.40
, pp. 2540
-
-
Novoa, J.J.1
Lafuente, P.2
Del Sesto, R.E.3
Miller, J.S.4
-
8
-
-
0037130668
-
-
(c) Takano, Y.; Taniguchi, T.; Isobe, H.; Kubo, T.; Morita, Y.; Yamamoto, K.; Nakasuji, K.; Takui, T.; Yamaguchi, K. J. Am. Chem. Soc. 2002, 124, 11122.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 11122
-
-
Takano, Y.1
Taniguchi, T.2
Isobe, H.3
Kubo, T.4
Morita, Y.5
Yamamoto, K.6
Nakasuji, K.7
Takui, T.8
Yamaguchi, K.9
-
9
-
-
0004133516
-
-
Revision A.11.4; Gaussian, Inc.: Pittsburgh PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.11.4; Gaussian, Inc.: Pittsburgh, PA, 2002.
-
(2002)
Gaussian 98
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery J.A., Jr.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
10
-
-
0242339472
-
-
Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville AR
-
PQS version 2.3, Parallel Quantum Solutions, 2013 Green Acres Road, Fayetteville, AR.
-
PQS Version 2.3
-
-
-
12
-
-
0000216001
-
-
(b) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
15
-
-
0345491105
-
-
(b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
16
-
-
0344588866
-
-
Gogonea, V.; Schleyer, P. v. R.; Schreiner, P. R. Angew. Chem., Int. Ed. 1998, 37, 1945.
-
(1998)
Angew. Chem., Int. Ed.
, vol.37
, pp. 1945
-
-
Gogonea, V.1
Schleyer, P.V.R.2
Schreiner, P.R.3
-
17
-
-
0037136780
-
-
Ito, A.; Ino, H.; Ichiki, H.; Tanaka, K. J. Phys. Chem. A 2002, 106, 8716.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 8716
-
-
Ito, A.1
Ino, H.2
Ichiki, H.3
Tanaka, K.4
-
18
-
-
0034622732
-
-
Mitani, M.; Mori, H.; Takano, Y.; Yamaki, D.; Yoshioka, Y.; Yamaguchi, K. J. Chem. Phys. 2000, 113, 4035.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 4035
-
-
Mitani, M.1
Mori, H.2
Takano, Y.3
Yamaki, D.4
Yoshioka, Y.5
Yamaguchi, K.6
-
19
-
-
0008053874
-
-
Saito, T.; Ito, A.; Tanaka, K. J. Phys. Chem. A 1998, 102, 8021.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 8021
-
-
Saito, T.1
Ito, A.2
Tanaka, K.3
-
21
-
-
12844286241
-
-
(b) Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558; using PW91PW91 functionals together with Vanderbilt-type (Vanderbilt, D. Phys. Rev. B 1990, 41, 7892) ultrasoft pseudopotentials (Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245). Cutoff energy was 286.7 eV.
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558
-
-
Kresse, G.1
Hafner, J.2
-
22
-
-
20544463457
-
-
(b) Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558; using PW91PW91 functionals together with Vanderbilt-type (Vanderbilt, D. Phys. Rev. B 1990, 41, 7892) ultrasoft pseudopotentials (Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245). Cutoff energy was 286.7 eV.
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
-
23
-
-
0028763270
-
-
(b) Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558; using PW91PW91 functionals together with Vanderbilt-type (Vanderbilt, D. Phys. Rev. B 1990, 41, 7892) ultrasoft pseudopotentials (Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245). Cutoff energy was 286.7 eV.
-
(1994)
J. Phys.: Condens. Matter
, vol.6
, pp. 8245
-
-
Kresse, G.1
Hafner, J.2
-
24
-
-
0001052674
-
-
The band structure is presented along several directions, see for example: Puschnig, P.; Ambrosch-Draxl, C. Phys. Rev. B 1999, 60, 7891.
-
(1999)
Phys. Rev. B
, vol.60
, pp. 7891
-
-
Puschnig, P.1
Ambrosch-Draxl, C.2
-
25
-
-
0242370844
-
-
note
-
A direct gap of 0.14 eV is found along the Z-U line, but the density of states (DOS) indicates a larger peak-to-peak gap of 0.26 eV.
-
-
-
|