SCOPUS 정보 검색 플랫폼

International Journal of Quantum Chemistry

Volumn 69, Issue 3, 1998, Pages 317-325

Quantum chemical molecular dynamics

(1) Dunlap, Brett I a

a NAVAL RESEARCH LABORATORY (United States)

Author keywords

Analytic derivatives; Analytic X ; Density functional; Molecular dynamics; Variational fitting

Indexed keywords

EID: 0000831579 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/(sici)1097-461x(1998)69:3<317::aid-qua10>3.0.co;2-%23 Document Type: Article

Times cited : (12)

References (49)

1
- 0042113153
- W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
- (1965) Phys. Rev. A , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

2
- 33846410438
- J. C. Slater, Phys. Rev. 81, 385 (1951).
- (1951) Phys. Rev. , vol.81 , pp. 385
- Slater, J.C.¹

3
- 84990669494
- E. H. Lieb, Int. J. Quantum Chem. 24, 243 (1983).
- (1983) Int. J. Quantum Chem. , vol.24 , pp. 243
- Lieb, E.H.¹

4
- 33749406682
- P.-O. Löwdin, Ed. Academic Press, New York
- K. H. Johnson, in Advances in Quantum Chemistry, P.-O. Löwdin, Ed. (Academic Press, New York, 1973), Vol. 7, p. 143.
- (1973) Advances in Quantum Chemistry , vol.7 , pp. 143
- Johnson, K.H.¹

5
- 0000323995
- H. Sambe and R. H. Felton, J. Chem. Phys. 61, 3862 (1974); Ibid. 62, 1122 (1975).
- (1974) J. Chem. Phys. , vol.61 , pp. 3862
- Sambe, H.¹ Felton, R.H.²

6
- 0001020259
- H. Sambe and R. H. Felton, J. Chem. Phys. 61, 3862 (1974); Ibid. 62, 1122 (1975).
- (1975) J. Chem. Phys. , vol.62 , pp. 1122

7
- 0001358294
- C. A. White and M. Head-Gordon, J. Chem. Phys. 104, 2620 (1996).
- (1996) J. Chem. Phys. , vol.104 , pp. 2620
- White, C.A.¹ Head-Gordon, M.²

8
- 0002934876
- M. C. Strain, G. E. Scuseria, and M. Frisch, Science 271, 51 (1996).
- (1996) Science , vol.271 , pp. 51
- Strain, M.C.¹ Scuseria, G.E.² Frisch, M.³

9
- 0003039441
- B. I. Dunlap, J. Phys. Chem. 90, 5524 (1986).
- (1986) J. Phys. Chem. , vol.90 , pp. 5524
- Dunlap, B.I.¹

10
- 0003576974
- Wiley, New York
- C. F. Fischer, The Hartree-Fock Method for Atoms (Wiley, New York, 1977).
- (1977) The Hartree-Fock Method for Atoms
- Fischer, C.F.¹

11
- 0003964564
- Elsevier, Amsterdam
- R. Poirier, R. Kari, and I. G. Csizmadia, Handbook of Gaussian Basis Sets (Elsevier, Amsterdam, 1985).
- (1985) Handbook of Gaussian Basis Sets
- Poirier, R.¹ Kari, R.² Csizmadia, I.G.³

12
- 0041401966
- L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
- (1991) J. Chem. Phys. , vol.94 , pp. 7221
- Curtiss, L.A.¹ Raghavachari, K.² Trucks, G.W.³ Pople, J.A.⁴

13
- 0026285122
- R. A. Friesner, Annu. Rev. Phys. Chem. 42, 341 (1991).
- (1991) Annu. Rev. Phys. Chem. , vol.42 , pp. 341
- Friesner, R.A.¹

14
- 0003460779
- McGraw-Hill, New York
- J. C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. IV.
- (1974) Quantum Theory of Molecules and Solids , vol.4
- Slater, J.C.¹

15
- 3242873715
- L. A. Hemstreet and B. I. Dunlap, Bull. Am. Phys. Soc. 27, 407 (1982).
- (1982) Bull. Am. Phys. Soc. , vol.27 , pp. 407
- Hemstreet, L.A.¹ Dunlap, B.I.²

16
- 0000482318
- B. I. Dunlap and N. Rösch, J. Chim. Phys. Phys.-Chim. Biol. 86, 671 (1989).
- (1989) J. Chim. Phys. Phys.-Chim. Biol. , vol.86 , pp. 671
- Dunlap, B.I.¹ Rösch, N.²

17
- 0000572149
- K. S. Werpetinski and M. Cook, Phys. Rev. A 52, 3397 (1995); Ibid., J. Chem. Phys. 106, 7124 (1997).
- (1995) Phys. Rev. A , vol.52 , pp. 3397
- Werpetinski, K.S.¹ Cook, M.²

18
- 0344219113
- K. S. Werpetinski and M. Cook, Phys. Rev. A 52, 3397 (1995); Ibid., J. Chem. Phys. 106, 7124 (1997).
- (1997) J. Chem. Phys. , vol.106 , pp. 7124
- Werpetinski, K.S.¹ Cook, M.²

19
- 36749106524
- B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396, 4993 (1979).
- (1979) J. Chem. Phys. , vol.71 , pp. 3396
- Dunlap, B.I.¹ Connolly, J.W.D.² Sabin, J.R.³

20
- 0000630930
- Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994).
- (1994) Phys. Rev. A , vol.50 , pp. 2138
- Zhao, Q.¹ Morrison, R.C.² Parr, R.G.³

21
- 22944484208
- K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. 240, 283 (1995).
- (1995) Chem. Phys. Lett. , vol.240 , pp. 283
- Eichkorn, K.¹ Treutler, O.² Öhm, H.³ Häser, M.⁴ Ahlrichs, R.⁵

22
- 35949006578
- F. H. Streitz and J. W. Mintmire, Phys. Rev. B 50, 11996 (1994).
- (1994) Phys. Rev. B , vol.50 , pp. 11996
- Streitz, F.H.¹ Mintmire, J.W.²

23
- 0012914527
- F. Sato, Y. Shigemitsu, I. Okazaki, S. Yahiro, M. Fukue, S. Kozuru, and H. Kashiwagi, Int. J. Quantum Chem. 63, 245 (1997).
- (1997) Int. J. Quantum Chem. , vol.63 , pp. 245
- Sato, F.¹ Shigemitsu, Y.² Okazaki, I.³ Yahiro, S.⁴ Fukue, M.⁵ Kozuru, S.⁶ Kashiwagi, H.⁷

24
- 0030588908
- R. W. Warren and B. I. Dunlap, Chem. Phys. Lett. 262, 384 (1996).
- (1996) Chem. Phys. Lett. , vol.262 , pp. 384
- Warren, R.W.¹ Dunlap, B.I.²

25
- 0012893797
- D. H. Robertson, D. W. Brenner, and C. T. White, Phys. Rev. Lett. 67, 3132 (1991).
- (1991) Phys. Rev. Lett. , vol.67 , pp. 3132
- Robertson, D.H.¹ Brenner, D.W.² White, C.T.³

26
- 0043063161
- Amsterdam
- C. T. White, D. H. Robertson, and D. W. Brenner, Physica (Amsterdam) 188A, 357 (1992).
- (1992) Physica , vol.188 A , pp. 357
- White, C.T.¹ Robertson, D.H.² Brenner, D.W.³

27
- 85080010639
- D. W. Brenner, D. H. Robertson, M. L. Elert, and C. T. White, Phys. Rev. Lett. 67, 2147 (1993).
- (1993) Phys. Rev. Lett. , vol.67 , pp. 2147
- Brenner, D.W.¹ Robertson, D.H.² Elert, M.L.³ White, C.T.⁴

28
- 0003718311
- Elsevier, Amsterdam
- S. Huzinaga, Ed., Gaussian Basis Sets for Molecular Calculations (Elsevier, Amsterdam, 1984).
- (1984) Gaussian Basis Sets for Molecular Calculations
- Huzinaga, S.¹

29
- 0001470765
- N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992).
- (1992) Can. J. Chem. , vol.70 , pp. 560
- Godbout, N.¹ Salahub, D.R.² Andzelm, J.³ Wimmer, E.⁴

30
- 36749110571
- C. Swope, H. C. Anderson, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982).
- (1982) J. Chem. Phys. , vol.76 , pp. 637
- Swope, C.¹ Anderson, H.C.² Berens, P.H.³ Wilson, K.R.⁴

31
- 25544474582
- O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13 4274 (1976).
- (1976) Phys. Rev. B , vol.13 , pp. 4274
- Gunnarsson, O.¹ Lundqvist, B.I.²

32
- 0001344868
- K. P. Lawley, Ed. Wiley, New York
- B. I. Dunlap, in Advances in Chemical Physics, K. P. Lawley, Ed. (Wiley, New York, 1987), Vol. 69, p. 287.
- (1987) Advances in Chemical Physics , vol.69 , pp. 287
- Dunlap, B.I.¹

33
- 0000130346
- B. I. Dunlap, Phys. Rev. A 29, 2902 (1984).
- (1984) Phys. Rev. A , vol.29 , pp. 2902
- Dunlap, B.I.¹

34
- 1842583534
- J. K. Labanowski and J. W. Andzelm, Eds. Springer, New York
- B. I. Dunlap, in Density Functional Methods in Chemistry, J. K. Labanowski and J. W. Andzelm, Eds. (Springer, New York, 1991), p. 49.
- (1991) Density Functional Methods in Chemistry , pp. 49
- Dunlap, B.I.¹

35
- 0000336180
- J. P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995).
- (1995) Phys. Rev. A , vol.51 , pp. 4531
- Perdew, J.P.¹ Savin, A.² Burke, K.³

36
- 0001102132
- A. Görling, Phys. Rev. A 47, 2783 (1993).
- (1993) Phys. Rev. A , vol.47 , pp. 2783
- Görling, A.¹

37
- 3343011193
- J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983).
- (1983) Phys. Rev. Lett. , vol.51 , pp. 1884
- Perdew, J.P.¹ Levy, M.²

38
- 4243209020
- L. J. Sham and M. Schlüter, Phys. Rev. Lett. 51, 1888 (1983).
- (1983) Phys. Rev. Lett. , vol.51 , pp. 1888
- Sham, L.J.¹ Schlüter, M.²

39
- 0002377562
- A. Gedanken and M. D. Rowe, Chem. Phys. Lett. 34, 39 (1975).
- (1975) Chem. Phys. Lett. , vol.34 , pp. 39
- Gedanken, A.¹ Rowe, M.D.²

40
- 3242854031
- B. A. Waite and B. I. Dunlap, J. Chem. Phys. 84, 1391 (1986).
- (1986) J. Chem. Phys. , vol.84 , pp. 1391
- Waite, B.A.¹ Dunlap, B.I.²

41
- 0042087935
- S. A. Barts and J. B. Halpern, J. Phys. Chem. 93, 7346 (1989).
- (1989) J. Phys. Chem. , vol.93 , pp. 7346
- Barts, S.A.¹ Halpern, J.B.²

42
- 0041593362
- R. Schinke, J. Chem. Phys. 92, 2397 (1990).
- (1990) J. Chem. Phys. , vol.92 , pp. 2397
- Schinke, R.¹

43
- 0000247265
- T. Seideman, J. Chem. Phys. 98, 1989 (1993); Ibid. 102, 6487 (1995).
- (1993) J. Chem. Phys. , vol.98 , pp. 1989
- Seideman, T.¹

44
- 0029289124
- T. Seideman, J. Chem. Phys. 98, 1989 (1993); Ibid. 102, 6487 (1995).
- (1995) J. Chem. Phys. , vol.102 , pp. 6487

45
- 36448999173
- J. F. Black, J. Chem. Phys. 98, 6853 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 6853
- Black, J.F.¹

46
- 0001443843
- R. O. Loo, H.-P. Haerri, G. E. Hall, and P. L. Houston, J. Chem. Phys. 90, 4222 (1989).
- (1989) J. Chem. Phys. , vol.90 , pp. 4222
- Loo, R.O.¹ Haerri, H.-P.² Hall, G.E.³ Houston, P.L.⁴

47
- 0000540873
- D. Y. Kim, N. Brandstater, L. Pipes, T. Garner, and D. Baugh, J. Phys. Chem. 99, 4364 (1995).
- (1995) J. Phys. Chem. , vol.99 , pp. 4364
- Kim, D.Y.¹ Brandstater, N.² Pipes, L.³ Garner, T.⁴ Baugh, D.⁵

48
- 0028404881
- Y. Amatatsu, S. Yabushita, and K. Morokuma, J. Chem. Phys. 100, 4894 (1994).
- (1994) J. Chem. Phys. , vol.100 , pp. 4894
- Amatatsu, Y.¹ Yabushita, S.² Morokuma, K.³

49
- 0001563455
- Y. Amatatsu, S. Yabushita, and K. Morokuma, J. Chem. Phys. 104, 9783 (1996).
- (1996) J. Chem. Phys. , vol.104 , pp. 9783
- Amatatsu, Y.¹ Yabushita, S.² Morokuma, K.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.