-
1
-
-
0348060522
-
-
J. Sauer, P. Ugliengo, E. Garrone and V.R. Saunders, Chem. Rev., 94 (1994) 2095.
-
(1994)
Chem. Rev.
, vol.94
, pp. 2095
-
-
Sauer, J.1
Ugliengo, P.2
Garrone, E.3
Saunders, V.R.4
-
7
-
-
0012177023
-
-
M.A.C. Nascimento (Ed.), World Scientific, Singapore
-
R.A. van Santen and A.J.M. de Man, in: M.A.C. Nascimento (Ed.), Molecular Modeling. World Scientific, Singapore, 1994, p. 1-43.
-
(1994)
Molecular Modeling
, pp. 1-43
-
-
Van Santen, R.A.1
De Man, A.J.M.2
-
8
-
-
0001440930
-
-
R.A. van Santen, A.J.M. de Man, W.P.J.H. Jacobs, E.H. Teunissen and G.J. Kramer, Catal. Lett., 9 (1991) 273.
-
(1991)
Catal. Lett.
, vol.9
, pp. 273
-
-
Van Santen, R.A.1
De Man, A.J.M.2
Jacobs, W.P.J.H.3
Teunissen, E.H.4
Kramer, G.J.5
-
10
-
-
11944256577
-
-
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannapoulos, Rev. Mox. Phys., 64 (1992) 1045; L.J. Clarke, I. Stich and M.C. Payne, Comp. Phys. Chem., 72 (1992) 14.
-
(1992)
Rev. Mox. Phys.
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannapoulos, J.D.5
-
11
-
-
0026938185
-
-
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannapoulos, Rev. Mox. Phys., 64 (1992) 1045; L.J. Clarke, I. Stich and M.C. Payne, Comp. Phys. Chem., 72 (1992) 14.
-
(1992)
Comp. Phys. Chem.
, vol.72
, pp. 14
-
-
Clarke, L.J.1
Stich, I.2
Payne, M.C.3
-
13
-
-
0842341771
-
-
M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, J. Am. Chem. Soc., 107 (1985) 3902; M.J.S. Dewar and E.G. Zoebisch, Theor. Chem., 49 (1988) 1.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
14
-
-
0842341771
-
-
M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, J. Am. Chem. Soc., 107 (1985) 3902; M.J.S. Dewar and E.G. Zoebisch, Theor. Chem., 49 (1988) 1.
-
(1988)
Theor. Chem.
, vol.49
, pp. 1
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
-
15
-
-
84873055189
-
-
Wiley, New York, NY
-
W.J. Hehre, L. Radom, P.V.R. Schleyer and J.A. Pople, Ab-initio Molecular Orbital Theory. Wiley, New York, NY, 1986.
-
(1986)
Ab-initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
16
-
-
0004133516
-
-
Gaussian, Pittsburgh, PA
-
Gaussian 94, Gaussian, Pittsburgh, PA, 1993.
-
(1993)
Gaussian 94
-
-
-
18
-
-
0012169470
-
-
Gruppo di Chimica Tecnica, Universita di Torino and Daresbury, SERC Laboratory
-
R. Doven, V.J. Saunders and C. Roetti, CRYSTAL Q2 Users Manual. Gruppo di Chimica Tecnica, Universita di Torino and Daresbury, SERC Laboratory 1992.
-
(1992)
CRYSTAL Q2 Users Manual
-
-
Doven, R.1
Saunders, V.J.2
Roetti, C.3
-
24
-
-
33751306285
-
-
Vrije Universiteit, Amsterdam (193)
-
G. te Velde, ADF User's Guide. Vrije Universiteit, Amsterdam (193).
-
ADF User's Guide
-
-
Te Velde, G.1
-
25
-
-
0038023343
-
-
E.J. Baerends, D.E. Ellis and P. Ros, Chem. Phys., 2 (1973) 41; E.J. Baerends and P. Ros, Chem. Phys., 2 (1973) 52; E.J. Baerends and P. Ros, Chem. Phys., 8 (1975) 412; T. Ziegler, Chem. Rev., 91 (1991) 659.
-
(1973)
Chem. Phys.
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
26
-
-
0003029838
-
-
E.J. Baerends, D.E. Ellis and P. Ros, Chem. Phys., 2 (1973) 41; E.J. Baerends and P. Ros, Chem. Phys., 2 (1973) 52; E.J. Baerends and P. Ros, Chem. Phys., 8 (1975) 412; T. Ziegler, Chem. Rev., 91 (1991) 659.
-
(1973)
Chem. Phys.
, vol.2
, pp. 52
-
-
Baerends, E.J.1
Ros, P.2
-
27
-
-
0001178066
-
-
E.J. Baerends, D.E. Ellis and P. Ros, Chem. Phys., 2 (1973) 41; E.J. Baerends and P. Ros, Chem. Phys., 2 (1973) 52; E.J. Baerends and P. Ros, Chem. Phys., 8 (1975) 412; T. Ziegler, Chem. Rev., 91 (1991) 659.
-
(1975)
Chem. Phys.
, vol.8
, pp. 412
-
-
Baerends, E.J.1
Ros, P.2
-
28
-
-
0038023343
-
-
E.J. Baerends, D.E. Ellis and P. Ros, Chem. Phys., 2 (1973) 41; E.J. Baerends and P. Ros, Chem. Phys., 2 (1973) 52; E.J. Baerends and P. Ros, Chem. Phys., 8 (1975) 412; T. Ziegler, Chem. Rev., 91 (1991) 659.
-
(1991)
Chem. Rev.
, vol.91
, pp. 659
-
-
Ziegler, T.1
-
32
-
-
77956928578
-
-
S. Nawaz, S. Kolboe, K.-P. Lillerud, M. Stöcker and H.M. Øren, Stud. Surf. Sci. Catal., 61 (1991) 421; C.T.-W. Chu and C.D. Chang, J. Catal., 86 (1984) 297.
-
(1991)
Stud. Surf. Sci. Catal.
, vol.61
, pp. 421
-
-
Nawaz, S.1
Kolboe, S.2
Lillerud, K.-P.3
Stöcker, M.4
ØRen, H.M.5
-
33
-
-
0001333866
-
-
S. Nawaz, S. Kolboe, K.-P. Lillerud, M. Stöcker and H.M. Øren, Stud. Surf. Sci. Catal., 61 (1991) 421; C.T.-W. Chu and C.D. Chang, J. Catal., 86 (1984) 297.
-
(1984)
J. Catal.
, vol.86
, pp. 297
-
-
Chu, C.T.-W.1
Chang, C.D.2
-
36
-
-
0027550160
-
-
M. Hunger, M.W. Anderson, A. Ojo and H. Pfeifer, Microporous Mater., 1 (1993) 17.
-
(1993)
Microporous Mater.
, vol.1
, pp. 17
-
-
Hunger, M.1
Anderson, M.W.2
Ojo, A.3
Pfeifer, H.4
-
37
-
-
0042836525
-
-
C. Pisani, R. Dovesi and C. Rotti (Eds.), Elsevier, Amsterdam
-
D. Bartomeuf, in: C. Pisani, R. Dovesi and C. Rotti (Eds.), Catalysis 1987, 1988. Elsevier, Amsterdam, p. 177.12; Ab initio Treatment of Crystalline Systems. Springer, Berlin, 1988.
-
(1988)
Catalysis 1987
, pp. 17712
-
-
Bartomeuf, D.1
-
38
-
-
0003400758
-
-
Springer, Berlin
-
D. Bartomeuf, in: C. Pisani, R. Dovesi and C. Rotti (Eds.), Catalysis 1987, 1988. Elsevier, Amsterdam, p. 177.12; Ab initio Treatment of Crystalline Systems. Springer, Berlin, 1988.
-
(1988)
Ab Initio Treatment of Crystalline Systems
-
-
-
39
-
-
0042335698
-
-
D. Bartment, E.G. Derouane and W. Hölderich (Eds.), Plenum, New York, NY
-
R.A. van Santen, B.W.H. van Beest and A.J.M. de Man, in: D. Bartment, E.G. Derouane and W. Hölderich (Eds.), Guidelines for mastering the properties of molecular sieves, NATO ASI Series B, Vol. 221, Plenum, New York, NY, 1990, p. 227.
-
(1990)
Guidelines for Mastering the Properties of Molecular Sieves, NATO ASI Series B
, vol.221
, pp. 227
-
-
Van Santen, R.A.1
Van Beest, B.W.H.2
De Man, A.J.M.3
-
40
-
-
20544434474
-
-
N. Cardona-Martinez and J.A. Dumesic, Adv. Catal. 38 (1992) 149; U. Lohse and J. Jänchen, in: R.A. van Santen, G.J. Kramer, W.P.J.H. Jacobs, R.W. Joyner and R.A. van Santen (Eds.), Elementary reaction steps in Heterogeneous Catalysis. Kluwer, Dordrecht, 1993, p 113.
-
(1992)
Adv. Catal.
, vol.38
, pp. 149
-
-
Cardona-Martinez, N.1
Dumesic, J.A.2
-
41
-
-
20544434474
-
-
R.A. van Santen, G.J. Kramer, W.P.J.H. Jacobs, R.W. Joyner and R.A. van Santen (Eds.), Kluwer, Dordrecht
-
N. Cardona-Martinez and J.A. Dumesic, Adv. Catal. 38 (1992) 149; U. Lohse and J. Jänchen, in: R.A. van Santen, G.J. Kramer, W.P.J.H. Jacobs, R.W. Joyner and R.A. van Santen (Eds.), Elementary reaction steps in Heterogeneous Catalysis. Kluwer, Dordrecht, 1993, p 113.
-
(1993)
Elementary Reaction Steps in Heterogeneous Catalysis
, pp. 113
-
-
Lohse, U.1
Jänchen, J.2
-
43
-
-
0000860258
-
-
V.B. Kazansky, M.V. Frash and R.A. van Santen, Stud. Surf. Sci. Catal., 105 (1997) 2283; V.B. Kazansky and I.N. Senchenya, J. Catal., 109 (1989) 108.
-
(1997)
Stud. Surf. Sci. Catal.
, vol.105
, pp. 2283
-
-
Kazansky, V.B.1
Frash, M.V.2
Van Santen, R.A.3
-
44
-
-
0000932983
-
-
V.B. Kazansky, M.V. Frash and R.A. van Santen, Stud. Surf. Sci. Catal., 105 (1997) 2283; V.B. Kazansky and I.N. Senchenya, J. Catal., 109 (1989) 108.
-
(1989)
J. Catal.
, vol.109
, pp. 108
-
-
Kazansky, V.B.1
Senchenya, I.N.2
-
46
-
-
36449001599
-
-
E.H. Teunissen, A.P.J. Jansen, R.A. van Santen, R. Orlando and R. Doven, J. Chem. Phys., 101 (1994) 5865.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 5865
-
-
Teunissen, E.H.1
Jansen, A.P.J.2
Van Santen, R.A.3
Orlando, R.4
Doven, R.5
-
49
-
-
0000577289
-
-
L. Compana, A. Selloni, J. Weber, A. Pasquarello, I. Papai and A. Goursot, Chem. Phys. Lett., 226 (1994) 245.
-
(1994)
Chem. Phys. Lett.
, vol.226
, pp. 245
-
-
Compana, L.1
Selloni, A.2
Weber, J.3
Pasquarello, A.4
Papai, I.5
Goursot, A.6
-
50
-
-
0042836524
-
-
P. Sarv, T. Tucherin, E. Lipmaa, K. Keskinen and A. Root, J. Phys. Chem., 79 (1995) 13763.
-
(1995)
J. Phys. Chem.
, vol.79
, pp. 13763
-
-
Sarv, P.1
Tucherin, T.2
Lipmaa, E.3
Keskinen, K.4
Root, A.5
-
51
-
-
0000631919
-
-
K.M. Neyman, P. Strodel, S.P. Ruzankin, N. Schlensog, H. Knözinger and W. Rösch, Catal. Lett., 31 (1995) 273.
-
(1995)
Catal. Lett.
, vol.31
, pp. 273
-
-
Neyman, K.M.1
Strodel, P.2
Ruzankin, S.P.3
Schlensog, N.4
Knözinger, H.5
Rösch, W.6
-
52
-
-
33751386801
-
-
A.G. Pelmenschikov, R.A. van Santen, J. Jänchen and E.L. Meijer, J. Phys. Chem., 97 (1993) 11071.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 11071
-
-
Pelmenschikov, A.G.1
Van Santen, R.A.2
Jänchen, J.3
Meijer, E.L.4
-
57
-
-
0001360260
-
-
E. Kassab, J. Fongreet, M. Allavena and E.M. Evleth, J. Phys. Chem., 97 (1993) 9034.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 9034
-
-
Kassab, E.1
Fongreet, J.2
Allavena, M.3
Evleth, E.M.4
-
61
-
-
0001278499
-
-
S.J. Cook, A.K. Chakraborty, A.T. Bell and D.N. Theodorou, J. Phys. Chem., 97 (1993) 6679.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 6679
-
-
Cook, S.J.1
Chakraborty, A.K.2
Bell, A.T.3
Theodorou, D.N.4
-
62
-
-
0000810355
-
-
S.P. Greatbanks, P. Sherwood, I.H. Hillier, R.J. Hall, N.A. Burton and I.R. Gould, Chem. Phys. Lett., 234 (1995) 367.
-
(1995)
Chem. Phys. Lett.
, vol.234
, pp. 367
-
-
Greatbanks, S.P.1
Sherwood, P.2
Hillier, I.H.3
Hall, R.J.4
Burton, N.A.5
Gould, I.R.6
-
64
-
-
0042335694
-
-
S.A. Zygmunt, L.A. Curtiss, L.E. Iton and M.K. Erhardt, J. Phys. Chem., 11 (1996) 663.
-
(1996)
J. Phys. Chem.
, vol.11
, pp. 663
-
-
Zygmunt, S.A.1
Curtiss, L.A.2
Iton, L.E.3
Erhardt, M.K.4
-
65
-
-
0012177843
-
-
S.P. Greatbanks, I.H. Hillier, N.A. Burton and P. Sherwood, J. Chem. Phys., 105(a) (1996) 3770.
-
(1996)
J. Chem. Phys.
, vol.105
, Issue.A
, pp. 3770
-
-
Greatbanks, S.P.1
Hillier, I.H.2
Burton, N.A.3
Sherwood, P.4
-
67
-
-
0000263288
-
-
R. Shah, M.C. Payne, M.-H. Lee and J.D. Gale, Science, 271 (1996) 1395.
-
(1996)
Science
, vol.271
, pp. 1395
-
-
Shah, R.1
Payne, M.C.2
Lee, M.-H.3
Gale, J.D.4
-
70
-
-
0041333856
-
-
L. Smith, A.K. Cheetham, R.E. Monis, L. Marchese, J.M. Thomas and P.A. Wright, J. Chem. Sci., 27 (1968) 799.
-
(1968)
J. Chem. Sci.
, vol.27
, pp. 799
-
-
Smith, L.1
Cheetham, A.K.2
Monis, R.E.3
Marchese, L.4
Thomas, J.M.5
Wright, P.A.6
-
71
-
-
0012180783
-
-
E. Teunissen, R.A. van Santen, A.P.J. Jansen and P.M. van Duyneveldt, J. Phys. Chem., 97 (1993) 1993.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 1993
-
-
Teunissen, E.1
Van Santen, R.A.2
Jansen, A.P.J.3
Van Duyneveldt, P.M.4
-
73
-
-
0012206057
-
-
A. Holmen, K.-J. Jens and S. Kolboe (Eds.), Elsevier, Amsterdam, XII
-
G. Mirth and J. Lercher, in: A. Holmen, K.-J. Jens and S. Kolboe (Eds.), Natural Gas Conversion. Elsevier, Amsterdam, 1991-XII, p. 437.
-
(1991)
Natural Gas Conversion
, pp. 437
-
-
Mirth, G.1
Lercher, J.2
-
74
-
-
37049076876
-
-
G. Mirth, J.A. Lercher, M.W. Anderson and J. Klinowski, J. Chem. Soc. Far. Trans., 86 (1990) 3039.
-
(1990)
J. Chem. Soc. Far. Trans.
, vol.86
, pp. 3039
-
-
Mirth, G.1
Lercher, J.A.2
Anderson, M.W.3
Klinowski, J.4
-
80
-
-
0027382774
-
-
G.J. Kramer, R.A. van Santen, C.A. Emeis and A.K. Novak, Nature, 363 (1993) 529.
-
(1993)
Nature
, vol.363
, pp. 529
-
-
Kramer, G.J.1
Van Santen, R.A.2
Emeis, C.A.3
Novak, A.K.4
-
82
-
-
0030180668
-
-
T. Fujino, M. Kashitani, J.N. Kondo, K. Damen, C. Hirose, M. Ishida, F. Goto and F. Wakabayaski, J. Phys. Chem., 100 (1996) 11649.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 11649
-
-
Fujino, T.1
Kashitani, M.2
Kondo, J.N.3
Damen, K.4
Hirose, C.5
Ishida, M.6
Goto, F.7
Wakabayaski, F.8
-
86
-
-
0000613534
-
-
I.N. Senchenya and V.B. Kazansky, Catal. Lett., 8 (1991) 317; P. Viruella martin, C.M. Zicovich-Wilson and A. Corma, J. Phys. Chem., 97 (1993) 13713.
-
(1991)
Catal. Lett.
, vol.8
, pp. 317
-
-
Senchenya, I.N.1
Kazansky, V.B.2
-
87
-
-
0027875630
-
-
I.N. Senchenya and V.B. Kazansky, Catal. Lett., 8 (1991) 317; P. Viruella martin, C.M. Zicovich-Wilson and A. Corma, J. Phys. Chem., 97 (1993) 13713.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 13713
-
-
Viruella Martin, P.1
Zicovich-Wilson, C.M.2
Corma, A.3
-
88
-
-
0012206058
-
-
A.G. Pelmenschikov, W.U. Zhanpeisov, E.A. Paukshtis, L.V. Malyssheva, G.M. Zhidomirov and K.I. Zamaraev, Dokl. Akad. Nauk SSSR, 293 (1987) 915.
-
(1987)
Dokl. Akad. Nauk SSSR
, vol.293
, pp. 915
-
-
Pelmenschikov, A.G.1
Zhanpeisov, W.U.2
Paukshtis, E.A.3
Malyssheva, L.V.4
Zhidomirov, G.M.5
Zamaraev, K.I.6
-
92
-
-
0024621362
-
-
J.F. Haw, B.R. Richardson, I.S. Ohiro, W.O. Lazo and A.J. Spled, J. Am. Chem. Soc., 111 (1989) 2052.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 2052
-
-
Haw, J.F.1
Richardson, B.R.2
Ohiro, I.S.3
Lazo, W.O.4
Spled, A.J.5
-
93
-
-
7744222204
-
-
J.F. Haw, J.B. Nicholas, T. Xu, L.W. Beck and D.F. Ferguson, Acc. Chem. Res., 29 (1996) 259.
-
(1996)
Acc. Chem. Res.
, vol.29
, pp. 259
-
-
Haw, J.F.1
Nicholas, J.B.2
Xu, T.3
Beck, L.W.4
Ferguson, D.F.5
-
96
-
-
8944251632
-
-
S.P. Bates, W. van Well, R.A. van Santen and B. Smit, J. Am. Chem. Soc., 118 (1996) 6753.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6753
-
-
Bates, S.P.1
Van Well, W.2
Van Santen, R.A.3
Smit, B.4
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