-
4
-
-
0018444910
-
-
Cuomo, J. J., Leary, P. A., Yu, D., Reuter, W. and Frisch, M., J. Vac. Sci. Technol. A 16, 299 (1979).
-
(1979)
J. Vac. Sci. Technol. A
, vol.16
, pp. 299
-
-
Cuomo, J.J.1
Leary, P.A.2
Yu, D.3
Reuter, W.4
Frisch, M.5
-
8
-
-
0342945364
-
-
Sjöström, H., Stafström, S., Boman, M. and Sundgren, J.-E., Phys. Rev. Lett. 75, 1336 (1995).
-
(1995)
Phys. Rev. Lett.
, vol.75
, pp. 1336
-
-
Sjöström, H.1
Stafström, S.2
Boman, M.3
Sundgren, J.-E.4
-
10
-
-
0343215213
-
-
Hellgren, N., Johansson, M. P., Broitman, E., Hultman, L. and. Sundgren, J.-E., Phys. Rev. B 59, 51625 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 51625
-
-
Hellgren, N.1
Johansson, M.P.2
Broitman, E.3
Hultman, L.4
Sundgren, J.-E.5
-
12
-
-
12044253618
-
-
Marton, D., Boyd, K. J., Al-Bayati, A. H., Todorov, S. S. and Rabalais, J. W., Phys. Rev. Lett. 73, 118 (1994).
-
(1994)
Phys. Rev. Lett.
, vol.73
, pp. 118
-
-
Marton, D.1
Boyd, K.J.2
Al-Bayati, A.H.3
Todorov, S.S.4
Rabalais, J.W.5
-
17
-
-
0000328785
-
-
Snis, A., Matar, S. F., Plashkevych, O. and Ågren, H., J. Chem. Phys. 111, 9678 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 9678
-
-
Snis, A.1
Matar, S.F.2
Plashkevych, O.3
Ågren, H.4
-
18
-
-
0031511163
-
-
Gutierréz, A., López, M. F., García, I. and Vázquez, A., J. Vac. Sci. Technol. A 15, 294 (1997).
-
(1997)
J. Vac. Sci. Technol. A
, vol.15
, pp. 294
-
-
Gutierréz, A.1
López, M.F.2
García, I.3
Vázquez, A.4
-
20
-
-
23644443788
-
-
Lübbe, M. et al., Anal. Chem. 361, 602 (1998).
-
(1998)
Anal. Chem.
, vol.361
, pp. 602
-
-
Lübbe, M.1
-
22
-
-
0342497105
-
-
Jiménez, I., García, M. M., Albella, J. M. and Terminello, L. J., Appl. Phys. Lett. 73, 2911 (1998).
-
(1998)
Appl. Phys. Lett.
, vol.73
, pp. 2911
-
-
Jiménez, I.1
García, M.M.2
Albella, J.M.3
Terminello, L.J.4
-
25
-
-
0002890497
-
-
Ågren, H., Carravetta, V., Vahtras, O. and Pettersson, L. G. M., Chem. Phys. Lett. 222, 75 (1994).
-
(1994)
Chem. Phys. Lett.
, vol.222
, pp. 75
-
-
Ågren, H.1
Carravetta, V.2
Vahtras, O.3
Pettersson, L.G.M.4
-
26
-
-
0000971465
-
-
Triguero, L., Plashkevych, O., Pettersson, L. G. M. and Ågren, H., J. Electron Spectrose. Rel. Phen. 104, 195 (1999).
-
(1999)
J. Electron Spectrose. Rel. Phen.
, vol.104
, pp. 195
-
-
Triguero, L.1
Plashkevych, O.2
Pettersson, L.G.M.3
Ågren, H.4
-
27
-
-
0031256428
-
-
Plachkevytch, O., Yang, L., Vahtras, O., Agren, O. and Pettersson, L.G.M., Chem. Phys. 222, 125 (1997).
-
(1997)
Chem. Phys.
, vol.222
, pp. 125
-
-
Plachkevytch, O.1
Yang, L.2
Vahtras, O.3
Agren, O.4
Pettersson, L.G.M.5
-
28
-
-
0029639268
-
-
Carravetta, V., Ågren, H., Pettersson, L.G.M. and Vahtras, O., J. Chem. Phys. 102, 5589 (1995).
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 5589
-
-
Carravetta, V.1
Ågren, H.2
Pettersson, L.G.M.3
Vahtras, O.4
-
29
-
-
0031253613
-
-
Ågren, H., Carravetta, V., Vahtras, O. and Pettersson, L.G.M., Theor. Chem. Accounts, 97, 14 (1997).
-
(1997)
Theor. Chem. Accounts
, vol.97
, pp. 14
-
-
Ågren, H.1
Carravetta, V.2
Vahtras, O.3
Pettersson, L.G.M.4
-
31
-
-
0003568278
-
-
(H. F. Shaefer III, editor), Plenum Press, N.Y.
-
Dunning, T. H. Jr. and Hay, P. J., In (H. F. Shaefer III, editor), "Methods of Electronic Structure Theory", (Plenum Press, N.Y., 1977), p. 1.
-
(1977)
Methods of Electronic Structure Theory
, pp. 1
-
-
Dunning T.H., Jr.1
Hay, P.J.2
-
32
-
-
0042045907
-
-
Almlöf, J., Faegri, K. Jr, Feyereisen, M. and Korsell, K., DISCO, a direct SCF and MP2 code.
-
DISCO, a Direct SCF and MP2 Code
-
-
Almlöf, J.1
Jr, F.K.2
Feyereisen, M.3
Korsell, K.4
-
34
-
-
0842341771
-
-
Dewar, M. J. S., Zoebisch, E. G., Healy, E. F. and Stewart, J. J. P., J. Am. Chem. Soc. 107, 3092 (1985).
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3092
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
35
-
-
0009124343
-
-
B. J. Dalton, S. M. Grimes, J. P. Vary and S. A. Williams, (editors) Plenum Press, New York
-
Langhoff, P. W., In B. J. Dalton, S. M. Grimes, J. P. Vary and S. A. Williams, (editors) "Theory and applications of moment methods in many-fermion systems", (Plenum Press, New York, 1980).
-
(1980)
Theory and Applications of Moment Methods in Many-fermion Systems
-
-
Langhoff, P.W.1
-
36
-
-
0007739033
-
-
(E. Clementi, editor), Escom, Leiden
-
Cacelli, I., Carravetta, V., Rizzo, A. and Moccia, R., In (E. Clementi, editor), "Modern Techniques in Computational Chemistry: MOTECC-90", (Escom, Leiden, 1990), p. 639.
-
(1990)
Modern Techniques in Computational Chemistry: MOTECC-90
, pp. 639
-
-
Cacelli, I.1
Carravetta, V.2
Rizzo, A.3
Moccia, R.4
-
37
-
-
0025446594
-
-
Vienna University of Technology
-
Blaha, P., Schwarz, K. and Luitz, J., WIEN97, Vienna University of Technology 1997, Improved and updated Unix version of the original copyrighted WIEN-code, which was published by Blaha, P., Schwarz, K., Sorantin, P. and Trickey, S. B., in Comput. Phys. Commun. 59, 399 (1990).
-
(1997)
WIEN97
-
-
Blaha, P.1
Schwarz, K.2
Luitz, J.3
-
38
-
-
0025446594
-
-
Blaha, P., Schwarz, K. and Luitz, J., WIEN97, Vienna University of Technology 1997, Improved and updated Unix version of the original copyrighted WIEN-code, which was published by Blaha, P., Schwarz, K., Sorantin, P. and Trickey, S. B., in Comput. Phys. Commun. 59, 399 (1990).
-
(1990)
Comput. Phys. Commun.
, vol.59
, pp. 399
-
-
Blaha, P.1
Schwarz, K.2
Sorantin, P.3
Trickey, S.B.4
-
40
-
-
0000064345
-
-
Neckel, A., Schwarz, K., Eibler, R. and Rastl, P., Microchim. Acta 6, 257 (1975).
-
(1975)
Microchim. Acta
, vol.6
, pp. 257
-
-
Neckel, A.1
Schwarz, K.2
Eibler, R.3
Rastl, P.4
-
41
-
-
12844286241
-
-
VASP (Vienna ab-initio simulation program) is developed at the Institut für Theoretische Physik of the Technische Universität Wien. Kresse, G. and Hafner, J., Phys. Rev. B 471, 558 (1993); ibid. 49, 14 251 (1994). Kresse, G. and Furthmüller, J., Comput. Mat. Sci. 6, 15 (1996). Kresse, G. and Furthmüller, J., Phys. Rev. B 55, 11 169 (1996).
-
(1993)
Phys. Rev. B
, vol.471
, pp. 558
-
-
Kresse, G.1
Hafner, J.2
-
42
-
-
27744460065
-
-
VASP (Vienna ab-initio simulation program) is developed at the Institut für Theoretische Physik of the Technische Universität Wien. Kresse, G. and Hafner, J., Phys. Rev. B 471, 558 (1993); ibid. 49, 14 251 (1994). Kresse, G. and Furthmüller, J., Comput. Mat. Sci. 6, 15 (1996). Kresse, G. and Furthmüller, J., Phys. Rev. B 55, 11 169 (1996).
-
(1994)
Phys. Rev. B
, vol.49
, pp. 14251
-
-
-
43
-
-
0030190741
-
-
VASP (Vienna ab-initio simulation program) is developed at the Institut für Theoretische Physik of the Technische Universität Wien. Kresse, G. and Hafner, J., Phys. Rev. B 471, 558 (1993); ibid. 49, 14 251 (1994). Kresse, G. and Furthmüller, J., Comput. Mat. Sci. 6, 15 (1996). Kresse, G. and Furthmüller, J., Phys. Rev. B 55, 11 169 (1996).
-
(1996)
Comput. Mat. Sci.
, vol.6
, pp. 15
-
-
Kresse, G.1
Furthmüller, J.2
-
44
-
-
2442537377
-
-
VASP (Vienna ab-initio simulation program) is developed at the Institut für Theoretische Physik of the Technische Universität Wien. Kresse, G. and Hafner, J., Phys. Rev. B 471, 558 (1993); ibid. 49, 14 251 (1994). Kresse, G. and Furthmüller, J., Comput. Mat. Sci. 6, 15 (1996). Kresse, G. and Furthmüller, J., Phys. Rev. B 55, 11 169 (1996).
-
(1996)
Phys. Rev. B
, vol.55
, pp. 11169
-
-
Kresse, G.1
Furthmüller, J.2
-
46
-
-
4143072657
-
-
Yang, O., Plachkevytch, O., Ågren, H. and Pettersson, L. G. M., J. Phys. IV France 7, C2-227 (1999).
-
(1999)
J. Phys. IV France
, vol.7
-
-
Yang, O.1
Plachkevytch, O.2
Ågren, H.3
Pettersson, L.G.M.4
-
47
-
-
0000136771
-
-
Yang, L., Ågren, H., Carravetta, V. and Pettersson, L. G. M., Physica Scripta, 54, 614 (1996).
-
(1996)
Physica Scripta
, vol.54
, pp. 614
-
-
Yang, L.1
Ågren, H.2
Carravetta, V.3
Pettersson, L.G.M.4
-
49
-
-
0004011357
-
-
(C. Y. Fong, editor), World Scientific, Singapore
-
Zhu, X. and Louie, S. G., In (C. Y. Fong, editor), "Topics in Computational Materials Science", (World Scientific, Singapore, 1997), p. 96.
-
(1997)
Topics in Computational Materials Science
, pp. 96
-
-
Zhu, X.1
Louie, S.G.2
-
50
-
-
11744288931
-
-
Blase, X., Rubio, A., Louie, S. G. and Cohen, M. L., Phys. Rev. B 51, 6868 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 6868
-
-
Blase, X.1
Rubio, A.2
Louie, S.G.3
Cohen, M.L.4
-
53
-
-
0346450172
-
-
Ph.D. thesis, Cavendish Laboratory, University of Cambridge, England, (19xx)
-
Pickard, C. J., Ph.D. thesis, Cavendish Laboratory, University of Cambridge, England, (19xx).
-
-
-
Pickard, C.J.1
-
54
-
-
0000217702
-
-
Hannay, C., Duflot, D., Flament, J.-P. and Hubin-Franskin, M.-J., J. Chem. Phys. 110, 5600 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 5600
-
-
Hannay, C.1
Duflot, D.2
Flament, J.-P.3
Hubin-Franskin, M.-J.4
-
57
-
-
0001448940
-
-
Newbury, D. C., Ishii, I. and Hitchcock, A. P., Can. J. Chem. 64, 1145 (1986).
-
(1986)
Can. J. Chem.
, vol.64
, pp. 1145
-
-
Newbury, D.C.1
Ishii, I.2
Hitchcock, A.P.3
-
59
-
-
0345819007
-
-
note
-
The atomic population indicates that the CN group contributes only about 20% to the π* but about 70% to the 3pσ orbital. Thus, one expects less dipole overlap with the localized N 1s core orbital for the π* orbital than for the 3pσ orbital.
-
-
-
-
60
-
-
0001689269
-
-
Hitchcock, A. P., Tronc, M. and Modelli, A., J. Phys. Chem. 93, 3068 (1989).
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 3068
-
-
Hitchcock, A.P.1
Tronc, M.2
Modelli, A.3
-
61
-
-
36549095032
-
-
Jordan-Sweet, J. L., Kovac, C. A., Goldberg, M. J. and Morar, J. F., J. Chem. Phys. 89, 2482 (1988).
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 2482
-
-
Jordan-Sweet, J.L.1
Kovac, C.A.2
Goldberg, M.J.3
Morar, J.F.4
-
62
-
-
0000102539
-
-
Pettersson, L. G. M., Ågren, B. L., Schürmann, B. L., Lippitz, A. and Unger, W. E. S., Int. J. Quant. Chem. 63, 749 (1997).
-
(1997)
Int. J. Quant. Chem.
, vol.63
, pp. 749
-
-
Pettersson, L.G.M.1
Ågren, B.L.2
Schürmann, B.L.3
Lippitz, A.4
Unger, W.E.S.5
-
63
-
-
0029787760
-
-
Casanovas, J., Ricart, J. M., Rubio, J., Illas, F. and Jiménez-Mateos, J. M., J. Am. Chem. Soc. 118, 8071 (1996).
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 8071
-
-
Casanovas, J.1
Ricart, J.M.2
Rubio, J.3
Illas, F.4
Jiménez-Mateos, J.M.5
-
64
-
-
0034270687
-
-
Privalov, T., Plashkevytch, O., Gel'mukhanov, F. and Ågren, H., J. Chem. Phys. 113, 3734 (2000).
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 3734
-
-
Privalov, T.1
Plashkevytch, O.2
Gel'mukhanov, F.3
Ågren, H.4
-
65
-
-
0041194253
-
-
Ågren, H., Carravetta, V. and Vahtras, O., Chem Phys. 195, 47 (1995).
-
(1995)
Chem Phys.
, vol.195
, pp. 47
-
-
Ågren, H.1
Carravetta, V.2
Vahtras, O.3
-
66
-
-
2942668536
-
-
Nyberg, M., Luo, Y., Triguero, L. and Pettersson, L. G. M., Phys. Rev. B 60, 7956 (1999).
-
(1999)
Phys. Rev. B
, vol.60
, pp. 7956
-
-
Nyberg, M.1
Luo, Y.2
Triguero, L.3
Pettersson, L.G.M.4
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