-
1
-
-
33744758659
-
-
Ewels, C. P.; Van Lier, G.; Heggie, M. I.; Charlier, J.-C. Phys. Rev. Lett. 2006, 96, 216103.
-
(2006)
Phys. Rev. Lett
, vol.96
, pp. 216103
-
-
Ewels, C.P.1
Van Lier, G.2
Heggie, M.I.3
Charlier, J.-C.4
-
2
-
-
14544281956
-
-
Van Lier, G.; Cases Amat, M.; Ewels, C. P.; Taylor, R.; Geerlings, P. J. Org. Chem. 2005, 70, 1565-1579.
-
(2005)
J. Org. Chem
, vol.70
, pp. 1565-1579
-
-
Van Lier, G.1
Cases Amat, M.2
Ewels, C.P.3
Taylor, R.4
Geerlings, P.5
-
3
-
-
17044419219
-
-
Van Lier, G.; Ewels, C. P.; Zuliani, F.; De Vita, A.; Charlier, J.-C. J. Phys. Chem. B 2005, 709, 6153-6158.
-
(2005)
J. Phys. Chem. B
, vol.709
, pp. 6153-6158
-
-
Van Lier, G.1
Ewels, C.P.2
Zuliani, F.3
De Vita, A.4
Charlier, J.-C.5
-
5
-
-
37249055279
-
-
Frisch, M. J, Tracks, 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, Petersson, G. A, Nakatsuji, 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, Adamo, 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, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith, T, Al-La
-
Frisch, M. J.; Tracks, 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.; Petersson, G. A.; Nakatsuji, 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.; Adamo, 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, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 2003.
-
-
-
-
6
-
-
0001257583
-
-
Porezag, D.; Frauenheim, T.; Köhler, T.; Seifert, G.; Kaschner, R. Phys. Rev. B 1995, 12947.
-
(1995)
Phys. Rev. B
, pp. 12947
-
-
Porezag, D.1
Frauenheim, T.2
Köhler, T.3
Seifert, G.4
Kaschner, R.5
-
7
-
-
0007638285
-
-
Seifert, G.; Porezag, D.; Frauenheim, T. Int. J. Quantum Chem. 1996, 58, 185.
-
(1996)
Int. J. Quantum Chem
, vol.58
, pp. 185
-
-
Seifert, G.1
Porezag, D.2
Frauenheim, T.3
-
8
-
-
0242321314
-
-
Curtarolo, S.; Morgan, D.; Persson, K.; Rodgers, J.; Ceder, G. Phys. Rev. Lett. 2003, 91, 135503.
-
(2003)
Phys. Rev. Lett
, vol.91
, pp. 135503
-
-
Curtarolo, S.1
Morgan, D.2
Persson, K.3
Rodgers, J.4
Ceder, G.5
-
9
-
-
12344327673
-
-
Morgan, D.; Ceder, G.; Curtarolo, S. Meas. Sci. Technol. 2005, 16, 296-301.
-
(2005)
Meas. Sci. Technol
, vol.16
, pp. 296-301
-
-
Morgan, D.1
Ceder, G.2
Curtarolo, S.3
-
11
-
-
5744249209
-
-
Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem. Phys. 1953, 1, 1087-1092.
-
(1953)
J. Chem. Phys
, vol.1
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
12
-
-
0842341771
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
-
(1985)
J. Am. Chem. Soc
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
13
-
-
37249024436
-
-
Freeman, T. Fungimol 0.5.1. http://www.fungible.com/fungimol/ (accessed 15/7/2007).
-
Freeman, T. Fungimol 0.5.1. http://www.fungible.com/fungimol/ (accessed 15/7/2007).
-
-
-
-
14
-
-
37249050627
-
-
Köster, A. M, Calaminici, P, Casida, M. E, Flores-Moreno, R, Geudtner, G, Goursot, A, Heine, T, Ipatov, A, Janetzko, F, del Campo, J. M, Patchkovskii, S, Reveles, J. U, Salahub, D. R, Vela, A. NRC: Ottawa, Canada, 2004 The current authors would like to thank the DFTB research team at Dresden for allowing access to their code for this project
-
Köster, A. M.; Calaminici, P.; Casida, M. E.; Flores-Moreno, R.; Geudtner, G.; Goursot, A.; Heine, T.; Ipatov, A.; Janetzko, F.; del Campo, J. M.; Patchkovskii, S.; Reveles, J. U.; Salahub, D. R.; Vela, A. NRC: Ottawa, Canada, 2004 (The current authors would like to thank the DFTB research team at Dresden for allowing access to their code for this project.).
-
-
-
-
15
-
-
37249075177
-
-
Tinker 4.2; Jay Ponder Lab, Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine: St. Louis, MO 63110, U.S.A., 2004.
-
Tinker 4.2; Jay Ponder Lab, Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine: St. Louis, MO 63110, U.S.A., 2004.
-
-
-
-
18
-
-
37249071596
-
-
Chen, W, Ed, American Scientific Publishers
-
Glerup, M.; Krystic, V.; Ewels, C. P.; Holzinger, M.; Van Lier, G. In Doped Nanomaterials and Nanodevices; Chen, W., Ed.; American Scientific Publishers: 2007.
-
(2007)
Doped Nanomaterials and Nanodevices
-
-
Glerup, M.1
Krystic, V.2
Ewels, C.P.3
Holzinger, M.4
Van Lier, G.5
-
19
-
-
0034191478
-
-
Taylor, R.; Abdul-Sada, A. K.; Boltalina, O. V.; Street, J. M. J. Chem. Soc., Perkin Trans. 2000, 2, 1013-1021.
-
(2000)
J. Chem. Soc., Perkin Trans
, vol.2
, pp. 1013-1021
-
-
Taylor, R.1
Abdul-Sada, A.K.2
Boltalina, O.V.3
Street, J.M.4
-
21
-
-
0037058682
-
-
Van Lier, G.; De Proft, F.; Geerlings, P. Chem. Phys. Lett. 2002, 366, 311-320.
-
(2002)
Chem. Phys. Lett
, vol.366
, pp. 311-320
-
-
Van Lier, G.1
De Proft, F.2
Geerlings, P.3
-
22
-
-
22944460803
-
-
Zheng, G.; Irle, S.; Morokuma, K. J. Chem. Phys. 2005, 122, 014708.
-
(2005)
J. Chem. Phys
, vol.122
, pp. 014708
-
-
Zheng, G.1
Irle, S.2
Morokuma, K.3
-
23
-
-
34250872670
-
-
Kroto, H. W. Nature 1987, 329, 529.
-
(1987)
Nature
, vol.329
, pp. 529
-
-
Kroto, H.W.1
-
25
-
-
21544464626
-
-
Kroto, H. W. Science 1988, 242, 1139.
-
(1988)
Science
, vol.242
, pp. 1139
-
-
Kroto, H.W.1
-
28
-
-
0030570070
-
-
Eggen, B. R.; Heggie, M. I.; Latham, C. D.; Jones, R.; Briddon, P. R. Science 1996, 272, 87.
-
(1996)
Science
, vol.272
, pp. 87
-
-
Eggen, B.R.1
Heggie, M.I.2
Latham, C.D.3
Jones, R.4
Briddon, P.R.5
-
29
-
-
0037050170
-
-
Ewels, C. P.; Heggie, M. I.; Briddon, P. R. Chem. Phys. Lett. 2002, 351, 178-182.
-
(2002)
Chem. Phys. Lett
, vol.351
, pp. 178-182
-
-
Ewels, C.P.1
Heggie, M.I.2
Briddon, P.R.3
-
30
-
-
36549100195
-
-
Rohlfing, E. A.; Cox, D. M.; Kaklor, A. J. Chem. Phys. 1984, 81, 3322.
-
(1984)
J. Chem. Phys
, vol.81
, pp. 3322
-
-
Rohlfing, E.A.1
Cox, D.M.2
Kaklor, A.3
-
31
-
-
19744381006
-
-
Han, S.; Yoon, M.; Berber, S.; Park, N.; Osawa, E.; Ihm, J.; Tomanek, D. Phys. Rev. B 2004, 70, 113402.
-
(2004)
Phys. Rev. B
, vol.70
, pp. 113402
-
-
Han, S.1
Yoon, M.2
Berber, S.3
Park, N.4
Osawa, E.5
Ihm, J.6
Tomanek, D.7
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