-
1
-
-
0023981911
-
-
(a) P. Basu, D. Panayotov and J. T. Yates, Jr., J. Am. Chem. Soc., 1988, 110, 2074;
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 2074
-
-
Basu, P.1
Panayotov, D.2
Yates Jr., J.T.3
-
2
-
-
0001909798
-
-
(b) M. Heemeier, M. Frank, J. Libuda, K. Wolter, H. Kuhlenbeck, M. Bäumer and H.-J. Freund, Catal. Lett., 2000, 68, 19;
-
(2000)
Catal. Lett.
, vol.68
, pp. 19
-
-
Heemeier, M.1
Frank, M.2
Libuda, J.3
Wolter, K.4
Kuhlenbeck, H.5
Bäumer, M.6
Freund, H.-J.7
-
3
-
-
17144450195
-
-
(c) A. S. Worz, K. Judai, S. Abbet and U. Heiz, J. Am. Chem. Soc., 2003, 125, 7964;
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 7964
-
-
Worz, A.S.1
Judai, K.2
Abbet, S.3
Heiz, U.4
-
4
-
-
17144387510
-
-
(d) D. E. Ramaker, M. K. Oudenhuijzen and D. C. Koningsberger, J. Phys. Chem. B, 2005, 109, 5608.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 5608
-
-
Ramaker, D.E.1
Oudenhuijzen, M.K.2
Koningsberger, D.C.3
-
6
-
-
33748583498
-
-
(b) L. Kubelkova, J. Vylita, L. Brabec, L. Drozdova, T. Bolom, J. Novakova, G. Schulz-Ekloff and N. I. Jaeger, J. Chem. Soc., Faraday Trans., 1996, 92, 2035;
-
(1996)
J. Chem. Soc., Faraday Trans.
, vol.92
, pp. 2035
-
-
Kubelkova, L.1
Vylita, J.2
Brabec, L.3
Drozdova, L.4
Bolom, T.5
Novakova, J.6
Schulz-Ekloff, G.7
Jaeger, N.I.8
-
7
-
-
11844261621
-
-
ed. F. Laeri, F. Schüth, U. Simon and M. Wark, Wiley-VCH, Weinheim
-
(c) M. Beneke, N. I. Jaeger and G. Schulz-Ekloff, in Host-Guest Systems Based on Nanoporous Crystals, ed. F. Laeri, F. Schüth, U. Simon and M. Wark, Wiley-VCH, Weinheim, 2003, p. 339.
-
(2003)
Host-Guest Systems Based on Nanoporous Crystals
, pp. 339
-
-
Beneke, M.1
Jaeger, N.I.2
Schulz-Ekloff, G.3
-
9
-
-
0001393808
-
-
(a) A. M. Ferrari, K. M. Neyman, M. Mayer, M. Staufer, B. C. Gates and N. Rösch, J. Phys. Chem. B, 1999, 103, 5311;
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 5311
-
-
Ferrari, A.M.1
Neyman, K.M.2
Mayer, M.3
Staufer, M.4
Gates, B.C.5
Rösch, N.6
-
10
-
-
0033877427
-
-
(b) J. F. Goellner, K. M. Neyman, M. Mayer, F. Nörtemann, B. C. Gates and N. Rösch, Langmuir, 2000, 16, 2736;
-
(2000)
Langmuir
, vol.16
, pp. 2736
-
-
Goellner, J.F.1
Neyman, K.M.2
Mayer, M.3
Nörtemann, F.4
Gates, B.C.5
Rösch, N.6
-
11
-
-
21144443206
-
-
ed. J. Leszczynski, Theoretical and Computational Chemistry Series, Elsevier, Amsterdam
-
(c) N. Rösch, V. A. Nasluzov, K. M. Neyman, G. Pacchioni and G. N. Vayssilov, in Computational Material Science, ed. J. Leszczynski, Theoretical and Computational Chemistry Series, Elsevier, Amsterdam, 2004, vol. 15, p. 365;
-
(2004)
Computational Material Science
, vol.15
, pp. 365
-
-
Rösch, N.1
Nasluzov, V.A.2
Neyman, K.M.3
Pacchioni, G.4
Vayssilov, G.N.5
-
12
-
-
11344282351
-
-
(d) M. K. Oudenhuijzen, J. A. van Bokhoven, D. E. Ramaker and D. C. Koningsberger, J. Phys. Chem. B, 2004, 108, 20247.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 20247
-
-
Oudenhuijzen, M.K.1
Van Bokhoven, J.A.2
Ramaker, D.E.3
Koningsberger, D.C.4
-
13
-
-
0038572592
-
-
G. N. Vayssilov, B. C. Gates and N. Rösch, Angew. Chem., Int. Ed., 2003, 42, 1391.
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 1391
-
-
Vayssilov, G.N.1
Gates, B.C.2
Rösch, N.3
-
17
-
-
77956656833
-
-
ed. J. M. Seminario, Elsevier, Amsterdam
-
N. Rösch, S. Krüger, M. Mayer and V. A. Nasluzov, in Recent Development and Applications of Modern Density Functional Theory. Theoretical and Computational Chemistry, ed. J. M. Seminario, Elsevier, Amsterdam, 1996, vol. 4, p. 497.
-
(1996)
Recent Development and Applications of Modern Density Functional Theory. Theoretical and Computational Chemistry
, vol.4
, pp. 497
-
-
Rösch, N.1
Krüger, S.2
Mayer, M.3
Nasluzov, V.A.4
-
18
-
-
0000974619
-
-
ed. H.-J. Bungartz, F. Durst and C. Zenger, Lecture Notes in Computational Science and Engineering, Springer, Heidelberg
-
T. Belling, T. Grauschopf, S. Krüger, M. Mayer, F. Nörtemann, M. Staufer, C. Zenger and N. Rösch, in High Performance Scientific and Engineering Computing, ed. H.-J. Bungartz, F. Durst and C. Zenger, Lecture Notes in Computational Science and Engineering, Springer, Heidelberg, 1999, vol. 8, p. 439.
-
(1999)
High Performance Scientific and Engineering Computing
, vol.8
, pp. 439
-
-
Belling, T.1
Grauschopf, T.2
Krüger, S.3
Mayer, M.4
Nörtemann, F.5
Staufer, M.6
Zenger, C.7
Rösch, N.8
-
19
-
-
8344224681
-
-
Technische Universität München
-
T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer, A. Hu, A. V. Matveev, A. M. Shor, M. S. K. Fuchs-Rohr, K. M. Neyman, D. I. Ganyushin, T. Kerdcharoen, A. Woiterski, A. B. Gordienko, S. Majumder and N. Rösch, PARAGAUSS version 3.0, Technische Universität München, 2004.
-
(2004)
PARAGAUSS Version 3.0
-
-
Belling, T.1
Grauschopf, T.2
Krüger, S.3
Nörtemann, F.4
Staufer, M.5
Mayer, M.6
Nasluzov, V.A.7
Birkenheuer, U.8
Hu, A.9
Matveev, A.V.10
Shor, A.M.11
Fuchs-Rohr, M.S.K.12
Neyman, K.M.13
Ganyushin, D.I.14
Kerdcharoen, T.15
Woiterski, A.16
Gordienko, A.B.17
Majumder, S.18
Rösch, N.19
-
26
-
-
0001489486
-
-
(d) P. Strodel, K. M. Neyman, H. Knözinger and N. Rösch, Chem. Phys. Lett., 1995, 240, 542;
-
(1995)
Chem. Phys. Lett.
, vol.240
, pp. 542
-
-
Strodel, P.1
Neyman, K.M.2
Knözinger, H.3
Rösch, N.4
-
27
-
-
0031556721
-
-
(e) A. M. Ferrari, K. M. Neyman and N. Rösch, J. Phys. Chem. B, 1997, 101, 9292.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 9292
-
-
Ferrari, A.M.1
Neyman, K.M.2
Rösch, N.3
-
31
-
-
0001598964
-
-
I. Yudanov, G. Pacchioni, K. M. Neyman and N. Rösch, J. Phys. Chem. B, 1997, 101, 2786.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 2786
-
-
Yudanov, I.1
Pacchioni, G.2
Neyman, K.M.3
Rösch, N.4
-
32
-
-
1642524950
-
-
(a) K. M. Neyman, C. Inntam, V. A. Nasluzov, R. Kosarev and N. Rösch, Appl. Phys. A, 2004, 78, 823;
-
(2004)
Appl. Phys. A
, vol.78
, pp. 823
-
-
Neyman, K.M.1
Inntam, C.2
Nasluzov, V.A.3
Kosarev, R.4
Rösch, N.5
-
33
-
-
24044446168
-
-
(b) K. M. Neyman, C. Inntam, A. V. Matveev, V. A. Nasluzov and N. Rösch, J. Am. Chem. Soc., 2005, 127, 11652.
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 11652
-
-
Neyman, K.M.1
Inntam, C.2
Matveev, A.V.3
Nasluzov, V.A.4
Rösch, N.5
-
34
-
-
1542410198
-
-
ed. P. Schwerdtfeger, Theoretical and Computational Chemistry Series, Elsevier, Amsterdam
-
N. Rösch, A. Matveev, V. A. Nasluzov, K. M. Neyman, L. Moskaleva and S. Krüger, in Relativistic Electronic Structure Theory. Part II: Applications, ed. P. Schwerdtfeger, Theoretical and Computational Chemistry Series, Elsevier, Amsterdam, 2004, vol. 14, p. 656.
-
(2004)
Relativistic Electronic Structure Theory. Part II: Applications
, vol.14
, pp. 656
-
-
Rösch, N.1
Matveev, A.2
Nasluzov, V.A.3
Neyman, K.M.4
Moskaleva, L.5
Krüger, S.6
-
36
-
-
28844503412
-
-
Dissertation, Technische Universität München
-
(b) F. Nörtemann, Dissertation, Technische Universität München, 1998.
-
(1998)
-
-
Nörtemann, F.1
-
37
-
-
0034273446
-
-
(a) G. N. Vayssilov, J. A. Lercher and N. Rösch, J. Phys. Chem. B, 2000, 104, 8614;
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 8614
-
-
Vayssilov, G.N.1
Lercher, J.A.2
Rösch, N.3
-
38
-
-
0034705982
-
-
(b) J. F. Goellner, B. C. Gates, G. N. Vayssilov and N. Rösch, J. Am. Chem. Soc., 2000, 122, 8056;
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 8056
-
-
Goellner, J.F.1
Gates, B.C.2
Vayssilov, G.N.3
Rösch, N.4
-
42
-
-
11844261621
-
-
ed. F. Laeri, F. Schüth, U. Simon and M. Wark, Wiley-VCH, Weinheim
-
(f) N. Rösch, G. N. Vayssilov and K. M. Neyman, in Host-Guest Systems Based on Nanoporous Crystals, ed. F. Laeri, F. Schüth, U. Simon and M. Wark, Wiley-VCH, Weinheim, 2003, p. 339.
-
(2003)
Host-Guest Systems Based on Nanoporous Crystals
, pp. 339
-
-
Rösch, N.1
Vayssilov, G.N.2
Neyman, K.M.3
-
45
-
-
28844432320
-
-
note
-
M are purely formal designators in these cases.
-
-
-
-
46
-
-
28844491656
-
-
note
-
6 cluster, where the metal atoms are bound to O centers of the zeolite six-ring, converges to the same final geometry after a rotation of the metal cluster.
-
-
-
-
47
-
-
0037040780
-
-
(a) S. Gilb, P. Weis, F. Furche, R. Ahlrichs and M. M. Kappes, J. Chem. Phys., 2002, 116, 4094;
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 4094
-
-
Gilb, S.1
Weis, P.2
Furche, F.3
Ahlrichs, R.4
Kappes, M.M.5
-
49
-
-
22244438916
-
-
C. Bussai, S. Krüger, G. N. Vayssilov and N. Rösch, Phys. Chem. Chem. Phys., 2005, 7, 2656.
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 2656
-
-
Bussai, C.1
Krüger, S.2
Vayssilov, G.N.3
Rösch, N.4
-
50
-
-
0037449431
-
-
(a) C. Ashman, S. N. Khanna and M. R. Pederson, Chem. Phys. Lett., 2003, 368, 257;
-
(2003)
Chem. Phys. Lett.
, vol.368
, pp. 257
-
-
Ashman, C.1
Khanna, S.N.2
Pederson, M.R.3
-
51
-
-
11244269495
-
-
(b) N. O. Jones, M. R. Beltran, S. N. Khanna, T. Baruah and M. R. Pederson, Phys. Rev. B: Condens. Matter, 2004, 70, 165406.
-
(2004)
Phys. Rev. B: Condens. Matter
, vol.70
, pp. 165406
-
-
Jones, N.O.1
Beltran, M.R.2
Khanna, S.N.3
Baruah, T.4
Pederson, M.R.5
-
52
-
-
28844449581
-
-
note
-
6/Zeo(3H) the side OH groups of the zeolite fragment shifted considerably towards the metal cluster and formed three additional O-Pt bonds. Because such a distortion of the OH groups is likely to be unfavorable when the six-ring is part of the real zeolite structure, we performed the optimization also with fixed orientation of the side OH group and found a structure similar to most of the structures of adsorbed bare clusters; the latter structure is described in this paper.
-
-
-
-
53
-
-
0035250662
-
-
L. Giordano, G. Pacchioni, A. M. Ferrari, F. Illas and N. Rösch, Surf. Sci., 2001, 473, 213.
-
(2001)
Surf. Sci.
, vol.473
, pp. 213
-
-
Giordano, L.1
Pacchioni, G.2
Ferrari, A.M.3
Illas, F.4
Rösch, N.5
-
54
-
-
0037138537
-
-
L. Giordano, G. Pacchioni, F. Illas and N. Rösch, Surf. Sci., 2002, 499, 73.
-
(2002)
Surf. Sci.
, vol.499
, pp. 73
-
-
Giordano, L.1
Pacchioni, G.2
Illas, F.3
Rösch, N.4
-
55
-
-
0033213178
-
-
A. M. Ferrari, C. Xiao, K. M. Neyman, G. Pacchioni and N. Rösch, Phys. Chem. Chem. Phys., 1999, 1, 4655.
-
(1999)
Phys. Chem. Chem. Phys.
, vol.1
, pp. 4655
-
-
Ferrari, A.M.1
Xiao, C.2
Neyman, K.M.3
Pacchioni, G.4
Rösch, N.5
-
57
-
-
0037211256
-
-
C. Di Valentin, L. Giordano, G. Pacchioni and N. Rösch, Surf. Sci., 2003, 522, 175.
-
(2003)
Surf. Sci.
, vol.522
, pp. 175
-
-
Di Valentin, C.1
Giordano, L.2
Pacchioni, G.3
Rösch, N.4
-
58
-
-
0037524287
-
-
V. A. Nasluzov, V. V. Rivanenkov, A. M. Shor, K. M. Neyman and N. Rösch, Chem. Phys. Lett., 2003, 374, 487.
-
(2003)
Chem. Phys. Lett.
, vol.374
, pp. 487
-
-
Nasluzov, V.A.1
Rivanenkov, V.V.2
Shor, A.M.3
Neyman, K.M.4
Rösch, N.5
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