SCOPUS 정보 검색 플랫폼

Volumn 16, Issue 20, 2006, Pages 1919-1926

QM/MM modelling of the TS-1 catalyst using HPCx

(8) To, Judy a Sherwood, Paul b Sokol, Alexey A a Bush, Ian J b Catlow, C Richard A a Van Dam, Huub J J b French, Samuel A a Guest, Martyn F b

a DAVY FARADAY RESEARCH LABORATORY (United Kingdom)

b DARESBURY LABORATORY (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; COMPUTER SOFTWARE; COMPUTER SYSTEMS; HYDROLYSIS; QUANTUM THEORY; TITANIUM; ZEOLITES;

HYDROUS CONDITIONS; STRUCTURAL FEATURES; TECHNICAL DEVELOPMENTS; TRIPODAL TI MOIETIES;

CATALYSTS;

EID: 33646876798 PISSN: 09599428 EISSN: 13645501 Source Type: Journal
DOI: 10.1039/b601089j Document Type: Article

Times cited : (44)

References (46)

1
- 0035971765
- I. W. C. E. Arends R. A. Sheldon Appl. Catal., A 2001 212 175
- (2001) Appl. Catal., A , vol.212 , pp. 175
- Arends, I.W.C.E.¹ Sheldon, R.A.²

2
- 3042661745
- B. Notari Adv. Catal. 1996 41 253
- (1996) Adv. Catal. , vol.41 , pp. 253
- Notari, B.¹

3
- 33646861290
- J. To A. A. Sokol S. A. French P. Sherwood H. J. J. van Dam C. R. A. Catlow Angew. Chem. 2006
- (2006) Angew. Chem.
- To, J.¹ Sokol, A.A.² French, S.A.³ Sherwood, P.⁴ Van Dam, H.J.J.⁵ Catlow, C.R.A.⁶

4
- 2742608402
- P. Sherwood A. H. de Vries S. J. Collins S. P. Greatbanks N. A. Burton M. A. Vincent I. H. Hillier Faraday Discuss. 1997 106 79
- (1997) Faraday Discuss. , vol.106 , pp. 79
- Sherwood, P.¹ De Vries, A.H.² Collins, S.J.³ Greatbanks, S.P.⁴ Burton, N.A.⁵ Vincent, M.A.⁶ Hillier, I.H.⁷

5
- 0242391123
- P. Sherwood A. H. de Vries M. F. Guest G. Schreckenbach C. R. A. Catlow S. A. French A. A. Sokol S. T. Bromley W. Thiel A. J. Turner S. Billeter F. Terstegen S. Thiel J. Kendrick S. C. Rogers J. Casci M. Watson F. King E. Karlsen M. Sjøvoll A. Fahmi A. Schäfer Ch. Lennartz J. Mol. Struct. (THEOCHEM) 2003 632 1
- (2003) J. Mol. Struct. (THEOCHEM) , vol.632 , pp. 1
- Sherwood, P.¹ De Vries, A.H.² Guest, M.F.³ Schreckenbach, G.⁴ Catlow, C.R.A.⁵ French, S.A.⁶ Sokol, A.A.⁷ Bromley, S.T.⁸ Thiel, W.⁹ Turner, A.J.¹⁰ Billeter, S.¹¹ Terstegen, F.¹² Thiel, S.¹³ Kendrick, J.¹⁴ Rogers, S.C.¹⁵ Casci, J.¹⁶ Watson, M.¹⁷ King, F.¹⁸ Karlsen, E.¹⁹ Sjøvoll, M.²⁰ more..

6
- 25444431620
- M. F. Guest J. M. H. Thomas P. Sherwood I. J. Bush H. J. J. van Dam Mol. Phys. 2005 103 719
- (2005) Mol. Phys. , vol.103 , pp. 719
- Guest, M.F.¹ Thomas, J.M.H.² Sherwood, P.³ Bush, I.J.⁴ Van Dam, H.J.J.⁵

7
- 0030175155
- W. Smith T. Forester J. Mol. Graphics 1996 14 136
- (1996) J. Mol. Graphics , vol.14 , pp. 136
- Smith, W.¹ Forester, T.²

8
- 0001603545
- W. Smith C. W. Yong P. M. Rodger Mol. Simul. 2002 28 385 471
- (2002) Mol. Simul. , vol.28 , pp. 385-471
- Smith, W.¹ Yong, C.W.² Rodger, P.M.³

9
- 33845228414
- E. M. Flanigen J. M. Bennett R. W. Grose J. P. Cohen R. L. Patton R. M. Kirchner J. V. Smith Nature 1978 271 512
- (1978) Nature , vol.271 , pp. 512
- Flanigen, E.M.¹ Bennett, J.M.² Grose, R.W.³ Cohen, J.P.⁴ Patton, R.L.⁵ Kirchner, R.M.⁶ Smith, J.V.⁷

10
- 0001471156
- S. Bordiga S. Coluccia C. Lamberti L. Marchese A. Zecchina F. Boscherini F. Buffa F. Genoni F. Leofanti G. Petrini G. Vlaic J. Phys. Chem. 1994 98 4125
- (1994) J. Phys. Chem. , vol.98 , pp. 4125
- Bordiga, S.¹ Coluccia, S.² Lamberti, C.³ Marchese, L.⁴ Zecchina, A.⁵ Boscherini, F.⁶ Buffa, F.⁷ Genoni, F.⁸ Leofanti, F.⁹ Petrini, G.¹⁰ Vlaic, G.¹¹

11
- 0000679619
- R. Millini E. Previdi Massara G. Perego G. Bellussi J. Catal. 1992 137 497
- (1992) J. Catal. , vol.137 , pp. 497
- Millini, R.¹ Previdi, M.E.² Perego, G.³ Bellussi, G.⁴

12
- 0002737680
- A. Zecchina S. Bordiga C. Lamberti G. Ricchiardi D. Scarano G. Petrini G. Leofanti M. Mantegazza Catal. Today 1996 32 97
- (1996) Catal. Today , vol.32 , pp. 97
- Zecchina, A.¹ Bordiga, S.² Lamberti, C.³ Ricchiardi, G.⁴ Scarano, D.⁵ Petrini, G.⁶ Leofanti, G.⁷ Mantegazza, M.⁸

13
- 0001862004
- S. Bordiga F. Geobaldo C. Lamberti A. Zecchina F. Boscherini F. Genoni G. Leofanti G. Petrini M. Padovan S. Geremia G. Vlaic Nucl. Instrum. Methods Phys. Res., Sect. B 1995 97 23
- (1995) Nucl. Instrum. Methods Phys. Res., Sect. B , vol.97 , pp. 23
- Bordiga, S.¹ Geobaldo, F.² Lamberti, C.³ Zecchina, A.⁴ Boscherini, F.⁵ Genoni, F.⁶ Leofanti, G.⁷ Petrini, G.⁸ Padovan, M.⁹ Geremia, S.¹⁰ Vlaic, G.¹¹

14
- 0035930030
- G. Ricchardi A. Damin S. Bordiga C. Lamberti G. Spano F. Rivetti A. Zecchina J. Am. Chem. Soc. 2001 123 11409
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 11409
- Ricchardi, G.¹ Damin, A.² Bordiga, S.³ Lamberti, C.⁴ Spano, G.⁵ Rivetti, F.⁶ Zecchina, A.⁷

15
- 0037066878
- A. S. Soult D. D. Poore E. I. Mayo A. E. Stiegman J. Phys. Chem. B 2001 105 2687
- (2001) J. Phys. Chem. B , vol.105 , pp. 2687
- Soult, A.S.¹ Poore, D.D.² Mayo, E.I.³ Stiegman, A.E.⁴

16
- 33748101744
- P. Ratnasamy D. Srinivas H. Knozinger Adv. Catal. 2004 48 1
- (2004) Adv. Catal. , vol.48 , pp. 1
- Ratnasamy, P.¹ Srinivas, D.² Knozinger, H.³

17
- 0034805829
- C. Lamberti S. Bordiga A. Zecchina G. Artioli G. Marra G. Spano J. Am. Chem. Soc. 2001 123 2204
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 2204
- Lamberti, C.¹ Bordiga, S.² Zecchina, A.³ Artioli, G.⁴ Marra, G.⁵ Spano, G.⁶

18
- 0000972673
- C. M. Zicovich-Wilson A. Corma J. Phys. Chem. B 2000 104 4134
- (2000) J. Phys. Chem. B , vol.104 , pp. 4134
- Zicovich-Wilson, C.M.¹ Corma, A.²

19
- 0039193427
- M. R. Boccuti K. M. Rao A. Zecchina G. Leofanti G. Petrini Stud. Surf. Sci. Catal. 1989 48 133
- (1989) Stud. Surf. Sci. Catal. , vol.48 , pp. 133
- Boccuti, M.R.¹ Rao, K.M.² Zecchina, A.³ Leofanti, G.⁴ Petrini, G.⁵

20
- 0031648789
- T. Blasco M. A. Camblor A. Corma P. Esteve J. M. Guil A. Martinez J. A. Perdigón-Melon S. J. Valencia J. Phys. Chem. B 1998 102 75
- (1998) J. Phys. Chem. B , vol.102 , pp. 75
- Blasco, T.¹ Camblor, M.A.² Corma, A.³ Esteve, P.⁴ Guil, J.M.⁵ Martinez, A.⁶ Perdigón-Melon, J.A.⁷ Valencia, S.J.⁸

21
- 0031276498
- S. L. Njo H. van Koningsveld B. van der Graaf J. Phys. Chem. B 1997 101 10065
- (1997) J. Phys. Chem. B , vol.101 , pp. 10065
- Njo, S.L.¹ Van Koningsveld, H.² Van Der Graaf, B.³

22
- 11744294413
- C. Lamberti S. Bordiga D. Arduino A. Zecchina F. Geobaldo G. Petrini A. Carati F. Villain G. Vlaic J. Phys. Chem. B 1998 102 6382
- (1998) J. Phys. Chem. B , vol.102 , pp. 6382
- Lamberti, C.¹ Bordiga, S.² Arduino, D.³ Zecchina, A.⁴ Geobaldo, F.⁵ Petrini, G.⁶ Carati, A.⁷ Villain, F.⁸ Vlaic, G.⁹

23
- 0001482733
- P. E. Sinclair C. R. A. Catlow Chem. Commun. 1997 1881
- (1997) Chem. Commun. , pp. 1881
- Sinclair, P.E.¹ Catlow, C.R.A.²

24
- 0034667419
- D. Gleeson G. Sankar C. R. A. Catlow J. M. Thomas G. Spano S. Bordiga A. Zecchina C. Lamberti Phys. Chem. Chem. Phys. 2000 2 4812
- (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 4812
- Gleeson, D.¹ Sankar, G.² Catlow, C.R.A.³ Thomas, J.M.⁴ Spano, G.⁵ Bordiga, S.⁶ Zecchina, A.⁷ Lamberti, C.⁸

25
- 0001441198
- P. Sinclair G. Sankar C. R. A. Catlow J. M. Thomas T. Maschmeyer J. Phys. Chem. B 1997 101 4232
- (1997) J. Phys. Chem. B , vol.101 , pp. 4232
- Sinclair, P.¹ Sankar, G.² Catlow, C.R.A.³ Thomas, J.M.⁴ Maschmeyer, T.⁵

26
- 33646881164
- PhD thesis, UCL, University of London, London
- C. M. Barker, PhD thesis, UCL, University of London, London, 2000
- (2000)
- Barker, C.M.¹

27
- 0037179482
- S. Bordiga A. Damin F. Bonino A. Zecchina G. Spano F. Rivetti V. Bolis C. Prestipino C. Lamberti J. Phys. Chem. B 2002 106 9892
- (2002) J. Phys. Chem. B , vol.106 , pp. 9892
- Bordiga, S.¹ Damin, A.² Bonino, F.³ Zecchina, A.⁴ Spano, G.⁵ Rivetti, F.⁶ Bolis, V.⁷ Prestipino, C.⁸ Lamberti, C.⁹

28
- 0001064586
- C. M. Zicovich-Wilson R. Dovesi A. Corma J. Phys. Chem. B 1999 103 988
- (1999) J. Phys. Chem. B , vol.103 , pp. 988
- Zicovich-Wilson, C.M.¹ Dovesi, R.² Corma, A.³

29
- 0034658694
- G. Ricchiardi A. de Man J. Sauer Phys. Chem. Chem. Phys. 2000 2 2195
- (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2195
- Ricchiardi, G.¹ De Man, A.² Sauer, J.³

30
- 0036639508
- A. Damin S. Bordiga A. Zecchina J. Chem. Phys. 2002 117 226
- (2002) J. Chem. Phys. , vol.117 , pp. 226
- Damin, A.¹ Bordiga, S.² Zecchina, A.³

31
- 1642542684
- E. Fois A. Gamba E. Spanò J. Phys. Chem. B 2004 108 154
- (2004) J. Phys. Chem. B , vol.108 , pp. 154
- Fois, E.¹ Gamba, A.² Spanò, E.³

32
- 0003484845
- Academic Press Inc., New York
- C. J. Brinker and G. W. Sherer, Sol-Gel Science: The Physics and Chemistry of Sol-Gel Processing, Academic Press Inc., New York, 1990
- (1990) Sol-Gel Science: The Physics and Chemistry of Sol-Gel Processing
- Brinker, C.J.¹ Sherer, G.W.²

33
- 0000789191
- J. K. Rudra W. B. Fowler Phys. Rev. B 1987 35 8223
- (1987) Phys. Rev. B , vol.35 , pp. 8223
- Rudra, J.K.¹ Fowler, W.B.²

34
- 0001727826
- K. C. Snyder W. B. Fowler Phys. Rev. B 1993 48 13238
- (1993) Phys. Rev. B , vol.48 , pp. 13238
- Snyder, K.C.¹ Fowler, W.B.²

35
- 0001107959
- A. A. Sokol C. R. A. Catlow J. M. Garcés A. Kuperman J. Phys. Chem. 1998 102 10647
- (1998) J. Phys. Chem. , vol.102 , pp. 10647
- Sokol, A.A.¹ Catlow, C.R.A.² Garcés, J.M.³ Kuperman, A.⁴

36
- 0037142716
- A. A. Sokol C. R. A. Catlow J. M. Garcés A. Kuperman J. Phys. Chem. B 2002 106 6163
- (2002) J. Phys. Chem. B , vol.106 , pp. 6163
- Sokol, A.A.¹ Catlow, C.R.A.² Garcés, J.M.³ Kuperman, A.⁴

37
- 0345713551
- D. Bakowies W. Thiel J. Phys. Chem. 1996 100 10580 94
- (1996) J. Phys. Chem. , vol.100 , pp. 10580-10594
- Bakowies, D.¹ Thiel, W.²

38
- 0003885069
- Addison Wesley, Reading, MA
- J. K. Ousterhout: Tcl and the Tk toolkit, Addison Wesley, Reading, MA, 1994
- (1994) Tcl and the Tk Toolkit
- Ousterhout, J.K.¹

39
- 33748616559
- J. D. Gale J. Chem. Soc., Faraday Trans. 1997 93 629 37
- (1997) J. Chem. Soc., Faraday Trans. , vol.93 , pp. 629-637
- Gale, J.D.¹

40
- 0035833790
- P. F. Henry M. T. Weller C. C. Wilson J. Phys. Chem. B 2001 105 7452
- (2001) J. Phys. Chem. B , vol.105 , pp. 7452
- Henry, P.F.¹ Weller, M.T.² Wilson, C.C.³

41
- 26344435738
- A. Schäfer H. Horn R. Ahlrichs J. Chem. Phys. 1992 97 2571
- (1992) J. Chem. Phys. , vol.97 , pp. 2571
- Schäfer, A.¹ Horn, H.² Ahlrichs, R.³

42
- 0039209924
- A. Schäfer C. Huber R. Ahlrichs J. Chem. Phys. 1994 100 5829
- (1994) J. Chem. Phys. , vol.100 , pp. 5829
- Schäfer, A.¹ Huber, C.² Ahlrichs, R.³

43
- 20844438567
- J. To A. A. Sokol S. A. French N. Kaltsoyannis C. R. A. Catlow J. Chem. Phys. 2005 122 144704
- (2005) J. Chem. Phys. , vol.122 , pp. 144704
- To, J.¹ Sokol, A.A.² French, S.A.³ Kaltsoyannis, N.⁴ Catlow, C.R.A.⁵

44
- 4344577294
- Y. Zhao B. J. Lynch J. Phys. Chem. A 2004 108 6908
- (2004) J. Phys. Chem. A , vol.108 , pp. 6908
- Zhao, Y.¹ Lynch, B.J.²

45
- 33751156528
- J. R. Hill J. Sauer J. Phys. Chem. 1995 99 9536
- (1995) J. Phys. Chem. , vol.99 , pp. 9536
- Hill, J.R.¹ Sauer, J.²

46
- 0001224859
- A. H. de Vries P. Sherwood S. J. Collins A. M. Rigby M. Rigutto G. J. Kramer J. Phys. Chem. B 1999 103 6133
- (1999) J. Phys. Chem. B , vol.103 , pp. 6133
- De Vries, A.H.¹ Sherwood, P.² Collins, S.J.³ Rigby, A.M.⁴ Rigutto, M.⁵ Kramer, G.J.⁶

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.