-
2
-
-
0011632567
-
-
Of course, there are ways of incorporating quantum mechanics explicitly in molecular dynamics simulations of materials, but these are far more costly computationally. Two examples are: Ye, L.; Cheng, H.-P. J. Chem. Phys. 1998, 108, 2015. Car, R.: Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 2015
-
-
Ye, L.1
Cheng, H.-P.2
-
3
-
-
4243606192
-
-
Of course, there are ways of incorporating quantum mechanics explicitly in molecular dynamics simulations of materials, but these are far more costly computationally. Two examples are: Ye, L.; Cheng, H.-P. J. Chem. Phys. 1998, 108, 2015. Car, R.: Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
7
-
-
3743068676
-
-
Tsuneyuki, S.; Tsukada, M.; Aoki, H.; Matsui, Y. Phys. Rev. Lett. 1988, 61, 869.
-
(1988)
Phys. Rev. Lett.
, vol.61
, pp. 869
-
-
Tsuneyuki, S.1
Tsukada, M.2
Aoki, H.3
Matsui, Y.4
-
8
-
-
11944254490
-
-
van Beest, B. W. H.; Kramer, G. J.; van Santen, R. A. Phys. Rev. Lett. 1990, 64, 1955.
-
(1990)
Phys. Rev. Lett.
, vol.64
, pp. 1955
-
-
Van Beest, B.W.H.1
Kramer, G.J.2
Van Santen, R.A.3
-
9
-
-
25044475823
-
-
Kramer, G. J.; Farragher, N. P.; van Beest, B. W. H.; van Santen, R. A. Phys. Rev. B 1991, 43, 5068.
-
(1991)
Phys. Rev. B
, vol.43
, pp. 5068
-
-
Kramer, G.J.1
Farragher, N.P.2
Van Beest, B.W.H.3
Van Santen, R.A.4
-
10
-
-
0037136349
-
-
and references therein
-
Examples include: Trachenko, K.; Dove, M. T. J. Phys.: Condens. Matter 2002, 14, 7449 and references therein. Benoit, M.; Ispas, S.; Jund, P.; Jullien, R. Eur. Phys. J. 2000, B 13, 631 and references therein, plus references in Huang and Kieffer, ref 5, and those discussed by Tangney, P.; Scandolo, S. J. Chem. Phys. 2002, 117, 8898.
-
(2002)
J. Phys.: Condens. Matter
, vol.14
, pp. 7449
-
-
Trachenko, K.1
Dove, M.T.2
-
11
-
-
0000192206
-
-
and references therein
-
Examples include: Trachenko, K.; Dove, M. T. J. Phys.: Condens. Matter 2002, 14, 7449 and references therein. Benoit, M.; Ispas, S.; Jund, P.; Jullien, R. Eur. Phys. J. 2000, B 13, 631 and references therein, plus references in Huang and Kieffer, ref 5, and those discussed by Tangney, P.; Scandolo, S. J. Chem. Phys. 2002, 117, 8898.
-
(2000)
Eur. Phys. J.
, vol.B 13
, pp. 631
-
-
Benoit, M.1
Ispas, S.2
Jund, P.3
Jullien, R.4
-
12
-
-
0037113106
-
-
Examples include: Trachenko, K.; Dove, M. T. J. Phys.: Condens. Matter 2002, 14, 7449 and references therein. Benoit, M.; Ispas, S.; Jund, P.; Jullien, R. Eur. Phys. J. 2000, B 13, 631 and references therein, plus references in Huang and Kieffer, ref 5, and those discussed by Tangney, P.; Scandolo, S. J. Chem. Phys. 2002, 117, 8898.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 8898
-
-
Tangney, P.1
Scandolo, S.2
-
14
-
-
0032624531
-
-
Watanabe,T.; Fujiwara, H.; Noguchi, H.; Hoshino,T.; Ohdomari, I. Jpn. J. Appl. Phys. 1999, 38, L366.
-
(1999)
Jpn. J. Appl. Phys.
, vol.38
-
-
Watanabe, T.1
Fujiwara, H.2
Noguchi, H.3
Hoshino, T.4
Ohdomari, I.5
-
15
-
-
0000246023
-
-
Vashishta, P.; Kalia, R. K.; Rino, J. P.; Ebbsjö, I. Phys. Rev. B 1990 41, 12197.
-
(1990)
Phys. Rev. B
, vol.41
, pp. 12197
-
-
Vashishta, P.1
Kalia, R.K.2
Rino, J.P.3
Ebbsjö, I.4
-
17
-
-
11344293048
-
-
manuscript in preparation
-
Zhu, Wuming; Taylor, D. E.; Al-Derzi, A. R.; Runge, K.; Trickey, S. B.; Zhu, Ting; Li, Ju; Yip, S., manuscript in preparation.
-
-
-
Zhu, W.1
Taylor, D.E.2
Al-Derzi, A.R.3
Runge, K.4
Trickey, S.B.5
Zhu, T.6
Li, J.7
Yip, S.8
-
23
-
-
0001039562
-
-
Yarkony, D. R., Ed.; World Scientific: Singapore
-
Bartlett, R. J. In Modern Electronic Structure Theory, Part I; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 1047.
-
(1995)
Modern Electronic Structure Theory, Part I
, pp. 1047
-
-
Bartlett, R.J.1
-
24
-
-
0003964564
-
-
Elsevier: Amsterdam
-
Poirer, R.; Kari, R.; Csizmadia, I. G. Handbook of Gaussian Basis Sets, Physical Sciences Data Vol. 24; Elsevier: Amsterdam, 1985.
-
(1985)
Handbook of Gaussian Basis Sets, Physical Sciences Data
, vol.24
-
-
Poirer, R.1
Kari, R.2
Csizmadia, I.G.3
-
25
-
-
82955202261
-
-
Barthelat, J. C.; Durand, P. H.: Serafina, A. Mol. Phys. 1977, 33, 159.
-
(1977)
Mol. Phys.
, vol.33
, pp. 159
-
-
Barthelat, J.C.1
Durand, P.H.2
Serafina, A.3
-
26
-
-
0347170005
-
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257. Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
27
-
-
33645949559
-
-
Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257. Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654
-
-
Francl, M.M.1
Petro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
Pople, J.A.7
-
28
-
-
33746614482
-
-
Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6769. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning Jr., T.H.1
-
29
-
-
4143095330
-
-
Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6769. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6769
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
30
-
-
3843146349
-
-
Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6769. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1358
-
-
Woon, D.E.1
Dunning Jr., T.H.2
-
31
-
-
0004013073
-
-
Integral packages included are VMOL (Almlöf, J.; Taylor, P. R.); VPROPS (Taylor, P. R.); ABACUS: (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.; Taylor, P. R.)
-
Stanton, J. F.; Gauss, J.; Perera, S. A.; Watts, J. D.; Nooijen, M.; Yau, Anthony; Oliphant, N.; Szalay, P. G.; Lauderdale, W. J.; Gwaltney, S. R.; Beck, S.; Balková, A.; Bernholdt, D. E.; Baeck, K.-K.; Rozyczko, P.; Sekino, H.; Huber, C.; Pittner, Jiriá; Bartlett, R. J. ACES II, a program product of the Quantum Theory Project, University of Florida. Integral packages included are VMOL (Almlöf, J.; Taylor, P. R.); VPROPS (Taylor, P. R.); ABACUS: (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.; Taylor, P. R.).
-
ACES II, A Program Product of the Quantum Theory Project, University of Florida
-
-
Stanton, J.F.1
Gauss, J.2
Perera, S.A.3
Watts, J.D.4
Nooijen, M.5
Yau, A.6
Oliphant, N.7
Szalay, P.G.8
Lauderdale, W.J.9
Gwaltney, S.R.10
Beck, S.11
Balková, A.12
Bernholdt, D.E.13
Baeck, K.-K.14
Rozyczko, P.15
Sekino, H.16
Huber, C.17
Pittner, J.18
Bartlett, R.J.19
-
32
-
-
0004217230
-
-
Q.-Chem, Inc.: Piltsburgh, PA.
-
White, C. A.; Kong, J.; Maurice, D. R.; Adams, T. R.; Baker, J.; Challacombe, M.; Schwegler, E.; Dombroski, J. P.; Ochsenfeld, C.; Oumi, M.; Furlani, T. R.; Florian, J.; Adamson, R. D.; Nair, N.; Lee, A. M.; Ishikawa, N.; Graham, R. L.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Q-Chem, Version 1.2: Q.-Chem, Inc.: Piltsburgh, PA. 1998.
-
(1998)
Q-chem, Version 1.2
-
-
White, C.A.1
Kong, J.2
Maurice, D.R.3
Adams, T.R.4
Baker, J.5
Challacombe, M.6
Schwegler, E.7
Dombroski, J.P.8
Ochsenfeld, C.9
Oumi, M.10
Furlani, T.R.11
Florian, J.12
Adamson, R.D.13
Nair, N.14
Lee, A.M.15
Ishikawa, N.16
Graham, R.L.17
Warshel, A.18
Johnson, B.G.19
Gill, P.M.W.20
Head-Gordon, M.21
more..
-
34
-
-
36148995600
-
-
Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 735
-
-
Reed, A.E.1
Weinstock, R.B.2
Weinhold, F.3
-
37
-
-
0345301107
-
-
Wong-Ng, W.; White, G. S.; Freiman, S. W. J. Am. Ceram. Soc. 1992, 75, 3097.
-
(1992)
J. Am. Ceram. Soc.
, vol.75
, pp. 3097
-
-
Wong-Ng, W.1
White, G.S.2
Freiman, S.W.3
-
38
-
-
0028493467
-
-
Lindsay, C. G.; White, G. S.; Freiman, S. W.; Wong-Ng, W. J. Am. Ceram. Soc. 1994, 77, 2179.
-
(1994)
J. Am. Ceram. Soc.
, vol.77
, pp. 2179
-
-
Lindsay, C.G.1
White, G.S.2
Freiman, S.W.3
Wong-Ng, W.4
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