-
3
-
-
0003126360
-
-
(b) Takeada, K.; Teramae, H.; Matsumoto, N. J. Am. Chem. Soc. 1986, 108, 8186. (4) (a) Harrah, L. A.; Zeigler, J. M. J. Polym. Sci., Polym. Lett. Ed. 1985, 23, 209. (b) Miller, R. D.; Hofer, D.; Rabolt, J.; Fickes, G. N. J. Am. Chem. Soc. 1985, 107, 2172. (c) Rabolt, J.; Hofer, D. Miller, R. D.; Fickes, G. N. Macromolecules 1986, 19, 611
-
(a) Teramae, H.; Yamabe, T.; Imamura, A. Theor. Chim. Acta 1983, 64, 1. (b) Takeada, K.; Teramae, H.; Matsumoto, N. J. Am. Chem. Soc. 1986, 108, 8186. (4) (a) Harrah, L. A.; Zeigler, J. M. J. Polym. Sci., Polym. Lett. Ed. 1985, 23, 209. (b) Miller, R. D.; Hofer, D.; Rabolt, J.; Fickes, G. N. J. Am. Chem. Soc. 1985, 107, 2172. (c) Rabolt, J.; Hofer, D. Miller, R. D.; Fickes, G. N. Macromolecules 1986, 19, 611.
-
(1983)
Theor. Chim. Acta
, vol.64
, pp. 1
-
-
Teramae, H.1
Yamabe, T.2
Imamura, A.3
-
4
-
-
0010732901
-
-
(b) Tashiro, K.; Unno, M.; Nagase, S.; Teramae, H. Nippon Kagaku Kaishi 1986, 1404. (c) Welsh, W. J.; DeBolt, L.; Mark, J. E. Macromolecules 1986, 19, 2978
-
(a) Damewood, J. R., Jr.; West, R. Macromolecules 1985, 18, 159. (b) Tashiro, K.; Unno, M.; Nagase, S.; Teramae, H. Nippon Kagaku Kaishi 1986, 1404. (c) Welsh, W. J.; DeBolt, L.; Mark, J. E. Macromolecules 1986, 19, 2978.
-
(1985)
Macromolecules
, vol.18
, pp. 159
-
-
Damewood, J.1
West, R.2
-
7
-
-
0003298620
-
-
(b) Morokuma, K. J. Chem. Phys. 1971, 54, 962
-
(a) Morokuma, K. Chem. Phys. Lett. 1970, 6, 186. (b) Morokuma, K. J. Chem. Phys. 1971, 54, 962.
-
(1970)
Chem. Phys. Lett.
, vol.6
, pp. 186
-
-
Morokuma, K.1
-
9
-
-
84988084553
-
-
(b) Karpfen, A.; Beyer, A. J. Comput. Chem. 1984, 5, 11; J. Comput. Chem. 1984, 5, 19. (c) Otto, P.; Clementi, E.; Ladik, J. J. Chem. Phys. 1983, 78, 4547
-
(a) Andre, J. M.; Vercauteren, D. P.; Bodart, V. P.; Fripiat, J. G. J. Comput. Chem. 1984, 5, 535. (b) Karpfen, A.; Beyer, A. J. Comput. Chem. 1984, 5, 11; J. Comput. Chem. 1984, 5, 19. (c) Otto, P.; Clementi, E.; Ladik, J. J. Chem. Phys. 1983, 78, 4547.
-
(1984)
J. Comput. Chem.
, vol.5
, pp. 535
-
-
Andre, J.M.1
Vercauteren, D.P.2
Bodart, V.P.3
Fripiat, J.G.4
-
10
-
-
0001260373
-
-
Hehre, W. J.; Ditchfield, R.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1970, 52, 2769.
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 2769
-
-
Hehre, W.J.1
Ditchfield, R.2
Stewart, R.F.3
Pople, J.A.4
-
11
-
-
36849140788
-
-
(b) Dunning, T. H.; Hay, P. J. Modern Theoretical Chemistry, Schaefer, H. F., Ed.; Plenum: New York, 1977; 3, pp i-27.
-
(a) Huzinaga, S. J. Chem. Phys. 1965, 42, 1293. (b) Dunning, T. H.; Hay, P. J. Modern Theoretical Chemistry, Schaefer, H. F., Ed.; Plenum: New York, 1977; Vol. 3, pp i-27.
-
(1965)
J. Chem. Phys.
, vol.42
, pp. 1293
-
-
Huzinaga, S.1
-
12
-
-
36549096984
-
-
Teramae, H.; Yamabe, T.; Imamura, A. J. Chem. Phys. 1984, 81, 3564.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3564
-
-
Teramae, H.1
Yamabe, T.2
Imamura, A.3
-
13
-
-
0000242323
-
-
The influence of the cutoff scheme on the total energy was discussed and references cited therein
-
The influence of the cutoff scheme on the total energy was discussed in: Teramae, H. J. Chem. Phys. 1986, 85, 990, and references cited therein.
-
(1986)
J. Chem. Phys.
, vol.990
, pp. 85
-
-
Teramae, H.1
-
14
-
-
0004158133
-
Method of Numerical Integration
-
Academic Press: New York
-
Davis, P. J.; Rabinowitz, P. Method of Numerical Integration; Academic Press: New York, 1975; p 45.
-
(1975)
, pp. 45
-
-
Davis, P.J.1
Rabinowitz, P.2
-
15
-
-
84983951238
-
-
Karpfen recommended (4n + 1)k points sampling for the case of nth neighbor interaction calculation: Karpfen, A. Int. J. Quantum Chem. 1981, 19, 1207.
-
(1981)
Int. J. Quantum Chem.
, vol.19
, pp. 1207
-
-
Karpfen, A.1
-
16
-
-
0004268353
-
Methods in Computational Physics
-
Alder, B., Fernbac, S.; Rotenberg, M., Eds.; Academic Press: New York
-
Brust, D. Methods in Computational Physics; Alder, B., Fernbac, S.; Rotenberg, M., Eds.; Academic Press: New York, 1968; Vol. 8, p 33.
-
(1968)
, vol.8
, pp. 33
-
-
Brust, D.1
-
17
-
-
0003406742
-
Introduction to Solid State Physics
-
5th ed.; Wiley: New York
-
See, for example: Kittel, C. Introduction to Solid State Physics, 5th ed.; Wiley: New York, 1976; pp 218–219.
-
(1976)
, pp. 218-219
-
-
Kittel, C.1
-
18
-
-
84902851359
-
GAUSSIAN 82
-
Cluster calculations are performed with the Gaussian 82 program package Carnegie-Mellon university: pittsburgh, PA, 1983. University:
-
Cluster calculations are performed with the Gaussian 82 program package: Binkley, J. S.; Frisch, M. J.; DeFrees, D. J.; Krishnan, R.; Whiteside, R. A.; Schlegel, H. B.; Fluder, E. M.; Pople, J. A. GAUSSIAN 82; Carnegie-Mellon university: pittsburgh, PA, 1983. University:
-
-
-
Binkley, J.S.1
Frisch, M.J.2
DeFrees, D.J.3
Krishnan, R.4
Whiteside, R.A.5
Schlegel, H.B.6
Fluder, E.M.7
Pople, J.A.8
-
20
-
-
33847798915
-
-
(b) Kligensmith, K. A.; Downing, J. W.; Miller, R. D.; Michl, J. J. Am. Chem. Soc. 1986, 108, 7438
-
(a) Bock, H.; Ensslin, W.; Fehér, F.; Freund, R. J. Am. Chem. Soc. 1976, 98, 668. (b) Kligensmith, K. A.; Downing, J. W.; Miller, R. D.; Michl, J. J. Am. Chem. Soc. 1986, 108, 7438.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 668
-
-
Bock, H.1
Ensslin, W.2
Fehér, F.3
Freund, R.4
|