-
18
-
-
23244460838
-
-
Perdew J.P., Chewary J.A., Vosko S.H., Jackson K.A., Pedersen M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671
-
-
Perdew, J.P.1
Chewary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pedersen, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
23
-
-
20644438873
-
-
Velde G.T., Bickelhaupt F.M., Baerends E.J., Guerra C.F., Van Gisbergen S.J.A., Snijders J.G., and Ziegler T. J. Comput. Chem. 22 (2001) 931
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931
-
-
Velde, G.T.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Guerra, C.F.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
29
-
-
0037435151
-
-
Nasluzov V.A., Ivanova E.A., Shor A.M., Vayssilov G.N., Birkenheuer U., and Rosch N. J. Phys. Chem. B 107 (2003) 2228
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 2228
-
-
Nasluzov, V.A.1
Ivanova, E.A.2
Shor, A.M.3
Vayssilov, G.N.4
Birkenheuer, U.5
Rosch, N.6
-
30
-
-
3042591051
-
-
Saunders V.R., Dovesi R., Roetti C., Orlando R., Zicovich-Wilson C.M., Harrison N.M., Doll K., Civalleri B., Bush I.J., D'Arco P., and Llunell M. CRYSTAL03 (2003)
-
(2003)
CRYSTAL03
-
-
Saunders, V.R.1
Dovesi, R.2
Roetti, C.3
Orlando, R.4
Zicovich-Wilson, C.M.5
Harrison, N.M.6
Doll, K.7
Civalleri, B.8
Bush, I.J.9
D'Arco, P.10
Llunell, M.11
-
32
-
-
0000823870
-
-
Apra E., Dovesi R., Freyriafava C., Pisani C., Roetti C., and Saunders V.R. Modelling Simulation Mater. Sci. Eng. 1 (1993) 297
-
(1993)
Modelling Simulation Mater. Sci. Eng.
, vol.1
, pp. 297
-
-
Apra, E.1
Dovesi, R.2
Freyriafava, C.3
Pisani, C.4
Roetti, C.5
Saunders, V.R.6
-
35
-
-
0000577289
-
-
Campana L., Selloni A., Weber J., Pasquarello A., Papal I., and Goursot A. Chem. Phys. Lett. 226 (1994) 245
-
(1994)
Chem. Phys. Lett.
, vol.226
, pp. 245
-
-
Campana, L.1
Selloni, A.2
Weber, J.3
Pasquarello, A.4
Papal, I.5
Goursot, A.6
-
37
-
-
0011550374
-
-
Filippone F., Buda F., Iarlori S., Moretti G., and Porta P. J. Phys. Chem. 99 (1995) 12883
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 12883
-
-
Filippone, F.1
Buda, F.2
Iarlori, S.3
Moretti, G.4
Porta, P.5
-
39
-
-
14844350480
-
-
Solans-Monfort X., Sodupe M., Branchadell V., Sauer J., Orlando R., and Ugliengo P. J. Phys. Chem. B 109 (2005) 3539
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 3539
-
-
Solans-Monfort, X.1
Sodupe, M.2
Branchadell, V.3
Sauer, J.4
Orlando, R.5
Ugliengo, P.6
-
40
-
-
0001266823
-
-
Pisani C., Dovesi R., Roetti C., Causa M., Orlando R., Casassa S., and Saunders V.R. Int. J. Quant. Chem. 77 (2000) 1032
-
(2000)
Int. J. Quant. Chem.
, vol.77
, pp. 1032
-
-
Pisani, C.1
Dovesi, R.2
Roetti, C.3
Causa, M.4
Orlando, R.5
Casassa, S.6
Saunders, V.R.7
-
42
-
-
11944256577
-
-
Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D. Rev. Modern Phys. 64 (1992) 1045
-
(1992)
Rev. Modern Phys.
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
50
-
-
31144441067
-
-
Svensson M., Humbel S., Froese R.D.J., Matsubara T., Sieber S., and Morokuma K. J. Phys. Chem. 100 (1996) 19357
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 19357
-
-
Svensson, M.1
Humbel, S.2
Froese, R.D.J.3
Matsubara, T.4
Sieber, S.5
Morokuma, K.6
-
56
-
-
0037020631
-
-
Koszinowski K., Schroder D., Schwarz H., Holthausen M.C., Sauer J., Koizumi H., and Armentrout P.B. Inorg. Chem. 41 (2002) 5882
-
(2002)
Inorg. Chem.
, vol.41
, pp. 5882
-
-
Koszinowski, K.1
Schroder, D.2
Schwarz, H.3
Holthausen, M.C.4
Sauer, J.5
Koizumi, H.6
Armentrout, P.B.7
-
62
-
-
0001287511
-
-
Zhanpeisov N.U., Nakatsuji H., Hada M., Nakai H., and Anpo M. Catal. Lett. 42 (1996) 173
-
(1996)
Catal. Lett.
, vol.42
, pp. 173
-
-
Zhanpeisov, N.U.1
Nakatsuji, H.2
Hada, M.3
Nakai, H.4
Anpo, M.5
-
66
-
-
84891295045
-
Proton Transfer in Zeolites
-
Wiley-VCH, Weinheim
-
Sauer J. Proton Transfer in Zeolites. Handbook of Hydrogen Transfer Vol. 2 (2006), Wiley-VCH, Weinheim 685
-
(2006)
Handbook of Hydrogen Transfer
, vol.2
, pp. 685
-
-
Sauer, J.1
-
71
-
-
19844382186
-
-
Bludsky O., Silhan M., Nachtigall P., Bucko T., Benco L., and Hafner J. J. Phys. Chem. B 109 (2005) 9631
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 9631
-
-
Bludsky, O.1
Silhan, M.2
Nachtigall, P.3
Bucko, T.4
Benco, L.5
Hafner, J.6
-
80
-
-
0037434743
-
-
Rozanska X., van Santen R.A., Demuth T., Hutschka F., and Hafner J. J. Phys. Chem. B 107 (2003) 1309
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 1309
-
-
Rozanska, X.1
van Santen, R.A.2
Demuth, T.3
Hutschka, F.4
Hafner, J.5
-
82
-
-
0037106536
-
-
Pascale F., Ugliengo P., Civalleri B., Orlando R., D'Arco P., and Dovesi R. J. Chem. Phys. 117 (2002) 5337
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 5337
-
-
Pascale, F.1
Ugliengo, P.2
Civalleri, B.3
Orlando, R.4
D'Arco, P.5
Dovesi, R.6
-
83
-
-
0042838365
-
-
Bolis V., Broyer M., Barbaglia A., Busco C., Foddanu G.M., and Ugliengo P. J. Mol. Catal. A. 204 (2003) 561
-
(2003)
J. Mol. Catal. A.
, vol.204
, pp. 561
-
-
Bolis, V.1
Broyer, M.2
Barbaglia, A.3
Busco, C.4
Foddanu, G.M.5
Ugliengo, P.6
-
84
-
-
0142152572
-
-
Civalleri B., Ferrari A.M., Llunell M., Orlando R., Merawa M., and Ugliengo P. Chem. Mater. 15 (2003) 3996
-
(2003)
Chem. Mater.
, vol.15
, pp. 3996
-
-
Civalleri, B.1
Ferrari, A.M.2
Llunell, M.3
Orlando, R.4
Merawa, M.5
Ugliengo, P.6
-
85
-
-
3042691610
-
-
Solans-Monfort X., Branchadell V., Sodupe M., Zicovich-Wilson C.M., Gribov E., Spoto G., Busco C., and Ugliengo P. J. Phys. Chem. B 108 (2004) 8278
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 8278
-
-
Solans-Monfort, X.1
Branchadell, V.2
Sodupe, M.3
Zicovich-Wilson, C.M.4
Gribov, E.5
Spoto, G.6
Busco, C.7
Ugliengo, P.8
-
89
-
-
0000539314
-
-
Bernasconi M., Chiarotti G.L., Focher P., Scandolo S., Tosatti E., and Parrinello M. J. Phys. Chem. Solids 56 (1995) 501
-
(1995)
J. Phys. Chem. Solids
, vol.56
, pp. 501
-
-
Bernasconi, M.1
Chiarotti, G.L.2
Focher, P.3
Scandolo, S.4
Tosatti, E.5
Parrinello, M.6
-
95
-
-
0034709418
-
-
Bull L.M., Bussemer B., Anupold T., Reinhold A., Samoson A., Sauer J., Cheetham A.K., and Dupree R. J. Am. Chem. Soc. 122 (2000) 4948
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 4948
-
-
Bull, L.M.1
Bussemer, B.2
Anupold, T.3
Reinhold, A.4
Samoson, A.5
Sauer, J.6
Cheetham, A.K.7
Dupree, R.8
-
96
-
-
0000770899
-
-
Häser M., Ahlrichs R., Baron H.P., Weis P., and Horn H. Berlin 83 (1992) 455
-
(1992)
Berlin
, vol.83
, pp. 455
-
-
Häser, M.1
Ahlrichs, R.2
Baron, H.P.3
Weis, P.4
Horn, H.5
-
98
-
-
0000251160
-
-
Bull L.M., Cheetham A.K., Anupold T., Reinhold A., Samoson A., Sauer J., Bussemer B., Lee Y., Gann S., Shore J., Pines A., and Dupree R. J. Am. Chem. Soc. 120 (1998) 3510
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3510
-
-
Bull, L.M.1
Cheetham, A.K.2
Anupold, T.3
Reinhold, A.4
Samoson, A.5
Sauer, J.6
Bussemer, B.7
Lee, Y.8
Gann, S.9
Shore, J.10
Pines, A.11
Dupree, R.12
-
107
-
-
33751228127
-
-
Garrone E., Bulanek R., Frolich K., OteroArean C., Rodriguez-Delgado M., Palomino G.T., Nachtigallova D., and Nachtigall P. J. Phys. Chem. B 110 (2006) 22542
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 22542
-
-
Garrone, E.1
Bulanek, R.2
Frolich, K.3
OteroArean, C.4
Rodriguez-Delgado, M.5
Palomino, G.T.6
Nachtigallova, D.7
Nachtigall, P.8
-
111
-
-
0032822469
-
-
Lupinetti A.J., Jonas V., Thiel W., Strauss S.H., and Frenking G. Chem. Eur. J. 5 (1999) 2573
-
(1999)
Chem. Eur. J.
, vol.5
, pp. 2573
-
-
Lupinetti, A.J.1
Jonas, V.2
Thiel, W.3
Strauss, S.H.4
Frenking, G.5
-
120
-
-
33750464859
-
-
Nachtigallova D., Bludsky O., Otero Arean C., Bulanek R., and Nachtigall P. Phys. Chem. Chem. Phys. 8 (2006) 4849
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 4849
-
-
Nachtigallova, D.1
Bludsky, O.2
Otero Arean, C.3
Bulanek, R.4
Nachtigall, P.5
-
128
-
-
0041411367
-
Acidic Catalysis by Zeolites. Ab initio Modeling of Transition Structures
-
Truhlar D.G., and Morokuma K. (Eds), American Chemical Society, Washington
-
Sauer J., Sierka M., and Haase F. Acidic Catalysis by Zeolites. Ab initio Modeling of Transition Structures. In: Truhlar D.G., and Morokuma K. (Eds). Transition State Modeling for Catalysis (1999), American Chemical Society, Washington 358
-
(1999)
Transition State Modeling for Catalysis
, pp. 358
-
-
Sauer, J.1
Sierka, M.2
Haase, F.3
-
130
-
-
21944443238
-
Determination of Transition State Structures Using Large Scale Ab intio Techniques
-
Truhler D.G., and Morokuma K. (Eds), American Chemical Society, Washington
-
Sandre E., Payne M.C., Stich I., and Gale J.D. Determination of Transition State Structures Using Large Scale Ab intio Techniques. In: Truhler D.G., and Morokuma K. (Eds). Transition State Modeling for Catalysis (1999), American Chemical Society, Washington 346
-
(1999)
Transition State Modeling for Catalysis
, pp. 346
-
-
Sandre, E.1
Payne, M.C.2
Stich, I.3
Gale, J.D.4
-
145
-
-
35148846130
-
-
M.V. Vener, X. Rozanska and J. Sauer, Phys. Chem. Chem. Phys. In preparation.
-
-
-
|