SCOPUS 정보 검색 플랫폼

Journal of Molecular Catalysis A: Chemical

Volumn 191, Issue 1, 2003, Pages 101-112

A parametrical embedding method for catalytic modeling

(3) Marina Poveda, Flor a Fernandez Sanz, Javier b Ruette, Fernando c

a UNIVERSIDAD NACIONAL DE COLOMBIA (Colombia)

b UNIVERSITY OF SEVILLE (Spain)

c INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS (Venezuela)

Author keywords

Alumina; Embedding; Nickel cluster; Parametric method

Indexed keywords

ALUMINA; NICKEL;

POINT CHARGES;

CATALYSTS;

ALUMINUM OXIDE; NICKEL;

ARTICLE; CALCULATION; CATALYSIS; CATALYST; CHEMICAL MODEL; CLUSTER ANALYSIS; MODEL; PARAMETRIC TEST;

EID: 0037413566 PISSN: 13811169 EISSN: None Source Type: Journal
DOI: 10.1016/S1381-1169(02)00355-2 Document Type: Article

Times cited : (3)

References (56)

1
- 0001338702
- B. Kirtman, C.P. DeMelo, J. Chem. Phys. 79 (1981) 4592.
- (1981) J. Chem. Phys. , vol.79 , pp. 4592
- Kirtman, B.¹ DeMelo, C.P.²

2
- 0000647929
- M. Matos, B. Kirtman, C.P. DeMelo, J. Chem. Phys. 88 (1988) 1019.
- (1988) J. Chem. Phys. , vol.88 , pp. 1019
- Matos, M.¹ Kirtman, B.² DeMelo, C.P.³

3
- 4244079381
- M.S. Daw, M.I. Baskes, Phys. Rev. B 29 (1984) 6443.
- (1984) Phys. Rev. B , vol.29 , pp. 6443
- Daw, M.S.¹ Baskes, M.I.²

4
- 5844383856
- S.M. Foiles, M.I. Baskes, M.S. Daw, Phys. Rev. B 33 (1986) 7983.
- (1986) Phys. Rev. B , vol.33 , pp. 7983
- Foiles, S.M.¹ Baskes, M.I.² Daw, M.S.³

5
- 0001682606
- J.L. Whitten, T.A. Pakkanen, Phys. Rev. B 21 (1980) 4357.
- (1980) Phys. Rev. B , vol.21 , pp. 4357
- Whitten, J.L.¹ Pakkanen, T.A.²

6
- 0030101074
- H. Yang, J.L. Whitten, J. Phys. Chem. 100 (1996) 5090.
- (1996) J. Phys. Chem. , vol.100 , pp. 5090
- Yang, H.¹ Whitten, J.L.²

7
- 36549103447
- Z. Barandarián, L. Seijo, J. Chem. Phys. 89 (1988) 5739.
- (1988) J. Chem. Phys. , vol.89 , pp. 5739
- Barandarián, Z.¹ Seijo, L.²

8
- 0001387630
- J.L. Pascual, L. Seijo, J. Chem. Phys. 102 (1995) 5368.
- (1995) J. Chem. Phys. , vol.102 , pp. 5368
- Pascual, J.L.¹ Seijo, L.²

9
- 36449004738
- J.A. Mejías, J. Fernandez-Sanz, J. Chem. Phys. 102 (1995) 327.
- (1995) J. Chem. Phys. , vol.102 , pp. 327
- Mejías, J.A.¹ Fernandez-Sanz, J.²

10
- 0000861676
- J.A. Mejías, J. Fernandez-Sanz, J. Chem. Phys. 102 (1995) 850.
- (1995) J. Chem. Phys. , vol.102 , pp. 850
- Mejías, J.A.¹ Fernandez-Sanz, J.²

11
- 0001822716
- J. Fernandez-Sanz, H. Rabaa, F.M. Poveda, A.M. Márquez, C.J. Calzado, Int. J. Quantum Chem. 70 (1998) 359.
- (1998) Int. J. Quantum Chem. , vol.70 , pp. 359
- Fernandez-Sanz, J.¹ Rabaa, H.² Poveda, F.M.³ Márquez, A.M.⁴ Calzado, C.J.⁵

12
- 0032495294
- H.A. Duarte, D.R. Salahub, J. Chem. Phys. 108 (1998) 743.
- (1998) J. Chem. Phys. , vol.108 , pp. 743
- Duarte, H.A.¹ Salahub, D.R.²

13
- 0000025761
- N. Govind, Y.A. Wang, A.J.R. da Silva, E.A. Carter, Chem. Phys. Lett. 295 (1998) 129.
- (1998) Chem. Phys. Lett. , vol.295 , pp. 129
- Govind, N.¹ Wang, Y.A.² Da Silva, A.J.R.³ Carter, E.A.⁴

14
- 0001179133
- T. Zhu, W. Pan, W. Yang, Phys. Rev. B 53 (1996) 12713.
- (1996) Phys. Rev. B , vol.53 , pp. 12713
- Zhu, T.¹ Pan, W.² Yang, W.³

15
- 0041047391
- H. Zheng, Phys. Lett. A 226 (1997) 223.
- (1997) Phys. Lett. A , vol.226 , pp. 223
- Zheng, H.¹

16
- 0001269993
- U. Gutdeutsch, U. Birkenheuer, N. Rösch, J. Chem. Phys. 109 (1998) 2056.
- (1998) J. Chem. Phys. , vol.109 , pp. 2056
- Gutdeutsch, U.¹ Birkenheuer, U.² Rösch, N.³

17
- 0000294564
- A.L. Shluger, J.D. Gale, Phys. Rev. B 54 (1996) 962.
- (1996) Phys. Rev. B , vol.54 , pp. 962
- Shluger, A.L.¹ Gale, J.D.²

18
- 0033904438
- P.V. Sushko, A.L. Shluger, C.R.A. Catlow, Surf. Sci. 450 (2000) 153.
- (2000) Surf. Sci. , vol.450 , pp. 153
- Sushko, P.V.¹ Shluger, A.L.² Catlow, C.R.A.³

19
- 0035803637
- S.A. French, A.A. Sokol, S.T. Bromley, C.R.A. Catlow, S.C. Rogers, F. King, P. Sherwood, Angew Chem. Int. Ed. 40 (2001) 4437.
- (2001) Angew Chem. Int. Ed. , vol.40 , pp. 4437
- French, S.A.¹ Sokol, A.A.² Bromley, S.T.³ Catlow, C.R.A.⁴ Rogers, S.C.⁵ King, F.⁶ Sherwood, P.⁷

20
- 36549099679
- C. Pisani, R. Dovesi, R. Nada, L.N. Kantorovich, J. Chem. Phys. 92 (1990) 7448.
- (1990) J. Chem. Phys. , vol.92 , pp. 7448
- Pisani, C.¹ Dovesi, R.² Nada, R.³ Kantorovich, L.N.⁴

21
- 84981626254
- C. Pisani, U. Birkenheuer, Int. J. Quantum Chem. S29 (1995) 221.
- (1995) Int. J. Quantum Chem. S , vol.29 , pp. 221
- Pisani, C.¹ Birkenheuer, U.²

22
- 0000144117
- and references therein
- M.I. Trioni, G.P. Brivio, S. Crampin, J.E. Inglesfield, Phys. Rev. 53 (1996) 8052, and references therein.
- (1996) Phys. Rev. , vol.53 , pp. 8052
- Trioni, M.I.¹ Brivio, G.P.² Crampin, S.³ Inglesfield, J.E.⁴

23
- 0030588825
- A. Shukla, M. Dolg, H. Stoll, P. Fulde, Chem. Phys. Lett. 262 (1996) 213.
- (1996) Chem. Phys. Lett. , vol.262 , pp. 213
- Shukla, A.¹ Dolg, M.² Stoll, H.³ Fulde, P.⁴

24
- 0001438798
- H. Donnerberg, R.H. Bartram, J. Phys. Condens. Mat. 8 (1996) 1687.
- (1996) J. Phys. Condens. Mat. , vol.8 , pp. 1687
- Donnerberg, H.¹ Bartram, R.H.²

25
- 0000005774
- J.D. Head, S.J. Silva, J. Chem. Phys. 104 (1996) 3244.
- (1996) J. Chem. Phys. , vol.104 , pp. 3244
- Head, J.D.¹ Silva, S.J.²

26
- 0002798097
- X. Xu, H. Nakatsuji, M. Ehara, X. Lü, N.Q. Wang, Q.E. Zhang, Chem. Phys. Lett. 292 (1998) 282.
- (1998) Chem. Phys. Lett. , vol.292 , pp. 282
- Xu, X.¹ Nakatsuji, H.² Ehara, M.³ Lü, X.⁴ Wang, N.Q.⁵ Zhang, Q.E.⁶

27
- 0000851072
- T. Bredow, G. Geudtner, K. Jug, J. Chem. Phys. 105 (1996) 6395.
- (1996) J. Chem. Phys. , vol.105 , pp. 6395
- Bredow, T.¹ Geudtner, G.² Jug, K.³

28
- 0002453425
- D. Nanda, K. Jug, Theor. Chim. Acta 57 (1980) 95.
- (1980) Theor. Chim. Acta , vol.57 , pp. 95
- Nanda, D.¹ Jug, K.²

29
- 26344433515
- S. Katsuki, S. Huzinaga, Chem. Phys. Lett. 152 (1988) 203.
- (1988) Chem. Phys. Lett. , vol.152 , pp. 203
- Katsuki, S.¹ Huzinaga, S.²

30
- 0002393609
- S. Huzinaga, J. Mol. Struct., Theochem. 234 (1991) 51.
- (1991) J. Mol. Struct., Theochem. , vol.234 , pp. 51
- Huzinaga, S.¹

31
- 0003455716
- McGraw-Hill, New York
- J.A. Pople, D.L. Beveridge, Approximate Molecular Orbital Theory, McGraw-Hill, New York, 1970, pp. 60, 76.
- (1970) Approximate Molecular Orbital Theory , pp. 60
- Pople, J.A.¹ Beveridge, D.L.²

32
- 0012341287
- K. Jug, Theor. Chim. Acta 14 (1969) 91.
- (1969) Theor. Chim. Acta , vol.14 , pp. 91
- Jug, K.¹

33
- 0002896121
- M. Romero, J.R. Primera, M. Sánchez, A. Sierraalta, S. Brassesco, J. Bravo, F. Ruette, Folia Chim. Theor. Latina 23 (1995) 45.
- (1995) Folia Chim. Theor. Latina , vol.23 , pp. 45
- Romero, M.¹ Primera, J.R.² Sánchez, M.³ Sierraalta, A.⁴ Brassesco, S.⁵ Bravo, J.⁶ Ruette, F.⁷

34
- 0344500818
- J.R. Primera, M. Romero, M. Sánchez, A. Sierralta, F. Ruette, J. Mol. Struct., Theochem. 469 (1999) 177.
- (1999) J. Mol. Struct., Theochem. , vol.469 , pp. 177
- Primera, J.R.¹ Romero, M.² Sánchez, M.³ Sierralta, A.⁴ Ruette, F.⁵

35
- 0012341026
- K. Ohno, Theor. Chim. Acta 2 (1964) 2191.
- (1964) Theor. Chim. Acta , vol.2 , pp. 2191
- Ohno, K.¹

36
- 33947484252
- G. Klopman, J. Am. Chem. Soc. 86 (1964) 4550.
- (1964) J. Am. Chem. Soc. , vol.86 , pp. 4550
- Klopman, G.¹

37
- 0001222955
- G. Blyholder, J. Head, F. Ruette, Theor. Chim. Acta 60 (1982) 429.
- (1982) Theor. Chim. Acta , vol.60 , pp. 429
- Blyholder, G.¹ Head, J.² Ruette, F.³

38
- 0000958344
- M. Romero, M. Sánchez, A. Sierraalta, L. Rincón, F. Ruette, J. Chem. Infor. Comp. Sci. 39 (1999) 543.
- (1999) J. Chem. Infor. Comp. Sci. , vol.39 , pp. 543
- Romero, M.¹ Sánchez, M.² Sierraalta, A.³ Rincón, L.⁴ Ruette, F.⁵

39
- 0347487950
- submitted for publication
- F. Ruette, M. Sánchez, G. Martorell, C. González, R. Añez, A. Sierraalta, L. Rincón, C. Mendoza, submitted for publication.
- Ruette, F.¹ Sánchez, M.² Martorell, G.³ González, C.⁴ Añez, R.⁵ Sierraalta, A.⁶ Rincón, L.⁷ Mendoza, C.⁸

40
- 0003463172
- Nat. Bur. Stand., Washington
- C.E. Moore, Atomic Energy Levels, National Standard Reference Data Series, Vol. 1, Nat. Bur. Stand., Washington, 1971.
- (1971) Atomic Energy Levels, National Standard Reference Data Series , vol.1
- Moore, C.E.¹

41
- 4243604873
- Un método paralelo de recocido simulado usando MonteCarlo
- L.J. Alvarez (Ed.). UNAM, CYTED, México, in press
- C. González, Un método paralelo de recocido simulado usando MonteCarlo, in: L.J. Alvarez (Ed.), Métodos Computacionales en la Catálisis, UNAM, CYTED, México, in press.
- Métodos Computacionales en la Catálisis
- González, C.¹

42
- 36549102623
- F. Ruette, G. Blyholder, J. Head, J. Chem. Phys. 80 (1984) 2042.
- (1984) J. Chem. Phys. , vol.80 , pp. 2042
- Ruette, F.¹ Blyholder, G.² Head, J.³

43
- 0003658721
- Pergamon Press, Oxford
- B. Rosen, Spectroscopic Data Relative to Diatomic Molecule, Pergamon Press, Oxford, 1970.
- (1970) Spectroscopic Data Relative to Diatomic Molecule
- Rosen, B.¹

44
- 0003588966
- Van Nostrand Reinhold, New York
- K.P. Huber, G. Hersberg, Molecular Spectra and Molecular Structure, Vol. 4, Van Nostrand Reinhold, New York, 1979.
- (1979) Molecular Spectra and Molecular Structure , vol.4
- Huber, K.P.¹ Hersberg, G.²

45
- 11744381902
- J.M. Behm, C.A. Arrington, M.D. Morse, J. Chem. Phys. 99 (1993) 6409.
- (1993) J. Chem. Phys. , vol.99 , pp. 6409
- Behm, J.M.¹ Arrington, C.A.² Morse, M.D.³

46
- 0001306548
- J.F. Harrison, Chem. Rev. 100 (2000) 679.
- (2000) Chem. Rev. , vol.100 , pp. 679
- Harrison, J.F.¹

47
- 37049095045
- H. Kawakami, S. Yoshida, J. Chem. Soc., Faraday Trans. 81 (1985) 1117.
- (1985) J. Chem. Soc., Faraday Trans. , vol.81 , pp. 1117
- Kawakami, H.¹ Yoshida, S.²

48
- 0001246719
- M.B. Fleisher, L.O. Golender, N.V. Shimanskaya, J. Chem. Soc., Faraday Trans. 87 (1991) 745.
- (1991) J. Chem. Soc., Faraday Trans. , vol.87 , pp. 745
- Fleisher, M.B.¹ Golender, L.O.² Shimanskaya, N.V.³

49
- 58149364281
- H. Tachikawa, T. Tsuchida, J. Mol. Catal., A Chem. 96 (1995) 277.
- (1995) J. Mol. Catal., A Chem. , vol.96 , pp. 277
- Tachikawa, H.¹ Tsuchida, T.²

50
- 0000920352
- A. Zecchina, E. Escalona Platero, C. Otero Areán, J. Catal. 107 (1987) 244.
- (1987) J. Catal. , vol.107 , pp. 244
- Zecchina, A.¹ Escalona Platero, E.² Otero Areán, C.³

51
- 36449002085
- J.C. Pinegar, J.D. Langenberg, C.A. Arrington, E.M. Spain, M.D. Morse, J. Chem. Phys. 102 (1995) 666.
- (1995) J. Chem. Phys. , vol.102 , pp. 666
- Pinegar, J.C.¹ Langenberg, J.D.² Arrington, C.A.³ Spain, E.M.⁴ Morse, M.D.⁵

52
- 0001910135
- J.B. Peri, J. Catal. 86 (1984) 84.
- (1984) J. Catal. , vol.86 , pp. 84
- Peri, J.B.¹

53
- 4244011042
- in press
- F. Ruette, C. González, Chem. Phys. Lett., in press.
- Chem. Phys. Lett.
- Ruette, F.¹ González, C.²

54
- 0024960694
- L. Leherte, J.M. Andre, D.P. Vercauteren, E.G. Derouane, J. Mol. Catal. 54 (1989) 426.
- (1989) J. Mol. Catal. , vol.54 , pp. 426
- Leherte, L.¹ Andre, J.M.² Vercauteren, D.P.³ Derouane, E.G.⁴

55
- 36449001599
- E.H. Teunissen, A.P.J. Hansen, R.A. van Santen, J. Chem. Phys. 101 (1994) 5865.
- (1994) J. Chem. Phys. , vol.101 , pp. 5865
- Teunissen, E.H.¹ Hansen, A.P.J.² Van Santen, R.A.³

56
- 0000984873
- S.P. Greatbanks, I.H. Hillier, P. Sherwood, J. Comp. Chem. 18 (1997) 562.
- (1997) J. Comp. Chem. , vol.18 , pp. 562
- Greatbanks, S.P.¹ Hillier, I.H.² Sherwood, P.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.