-
1
-
-
0031250361
-
-
T. A. Wesołowski, O. Parisel, Y. Ellinger and J. Weber, J. Phys. Chem. A, 1997, 101, 7818.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7818
-
-
Wesołowski, T.A.1
Parisel, O.2
Ellinger, Y.3
Weber, J.4
-
2
-
-
29544443186
-
-
A. Ruzsinszky, J. P. Perdew and G. I. Csonka, J. Phys. Chem. A, 2005, 109, 11015.
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 11015
-
-
Ruzsinszky, A.1
Perdew, J.P.2
Csonka, G.I.3
-
4
-
-
0035891306
-
-
X. Wu, M. C. Vargas, S. Nayak, V. Lotrich and G. Scoles, J. Chem. Phys., 2001, 115, 8748.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 8748
-
-
Wu, X.1
Vargas, M.C.2
Nayak, S.3
Lotrich, V.4
Scoles, G.5
-
6
-
-
33646464890
-
-
Y. Zhao, N. E. Schultz and D. G. Truhlar, J. Chem. Theory Comput., 2006, 2, 364.
-
(2006)
J. Chem. Theory Comput.
, vol.2
, pp. 364
-
-
Zhao, Y.1
Schultz, N.E.2
Truhlar, D.G.3
-
7
-
-
33645835183
-
-
S. D. Chakarova-Käck, E. Schröder, B. I. Lundqvist and D. C. Langreth, Phys. Rev. Lett., 2006, 96, 146107.
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 146107
-
-
Chakarova-Käck, S.D.1
Schröder, E.2
Lundqvist, B.I.3
Langreth, D.C.4
-
9
-
-
33644810669
-
-
C. Hättig, A. Hellweg and A. Köhn, Phys. Chem. Chem. Phys., 2006, 8, 1159.
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 1159
-
-
Hättig, C.1
Hellweg, A.2
Köhn, A.3
-
10
-
-
0346498124
-
-
M. Schütz, G. Hetzer and H.-J. Werner, J. Chem. Phys., 1999, 111, 5691.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 5691
-
-
Schütz, M.1
Hetzer, G.2
Werner, H.-J.3
-
11
-
-
0000216571
-
-
M. S. Lee, P. E. Maslen and M. Head-Gordon, J. Chem. Phys., 2000, 112, 3592.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 3592
-
-
Lee, M.S.1
Maslen, P.E.2
Head-Gordon, M.3
-
12
-
-
0035581275
-
-
P. Y. Ayala, K. N. Kudin and G. E. Scuseria, J. Chem. Phys., 2001, 115, 9698.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 9698
-
-
Ayala, P.Y.1
Kudin, K.N.2
Scuseria, G.E.3
-
13
-
-
22944484705
-
-
C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson and M. Schütz, J. Chem. Phys., 2005, 122, 094113.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 094113
-
-
Pisani, C.1
Busso, M.2
Capecchi, G.3
Casassa, S.4
Dovesi, R.5
Maschio, L.6
Zicovich-Wilson, C.7
Schütz, M.8
-
15
-
-
0033515394
-
-
S. Dapprich, I. Komáromi, K. S. Byun, K. Morokuma and M. J. Frisch, J. Mol. Struct. (Theochem), 1999, 461-462, 1.
-
(1999)
J. Mol. Struct. (Theochem)
, vol.461-462
, pp. 1
-
-
Dapprich, S.1
Komáromi, I.2
Byun, K.S.3
Morokuma, K.4
Frisch, M.J.5
-
18
-
-
27144445378
-
-
J. G. Ángyán, I. C. Gerber, A. Savin and J. Toulouse, Phys. Rev. A, 2005, 72, 012510.
-
(2005)
Phys. Rev. A
, vol.72
, pp. 012510
-
-
Ángyán, J.G.1
Gerber, I.C.2
Savin, A.3
Toulouse, J.4
-
19
-
-
0001222210
-
-
A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper and J. Olsen, Chem. Phys. Lett., 1999, 302, 437.
-
(1999)
Chem. Phys. Lett.
, vol.302
, pp. 437
-
-
Halkier, A.1
Helgaker, T.2
Jorgensen, P.3
Klopper, W.4
Olsen, J.5
-
21
-
-
0000724478
-
-
T. Helgaker, W. Klopper, H. Koch and J. Noga, J. Chem. Phys., 1997, 106, 9639.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 9639
-
-
Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
-
22
-
-
23044478020
-
-
C. Tuma and J. Sauer, Angew. Chem., Int. Ed., 2005, 44, 4769.
-
(2005)
Angew. Chem., Int. Ed.
, vol.44
, pp. 4769
-
-
Tuma, C.1
Sauer, J.2
-
23
-
-
13644269229
-
-
B. de Ménorval, P. Ayrault, N. S. Gnep and M. Guisnet, J. Catal., 2005, 230, 38.
-
(2005)
J. Catal.
, vol.230
, pp. 38
-
-
De Ménorval, B.1
Ayrault, P.2
Gnep, N.S.3
Guisnet, M.4
-
24
-
-
33845757959
-
-
T. Kato and C. A. Reed, Angew. Chem., Int. Ed., 2004, 43, 2907.
-
(2004)
Angew. Chem., Int. Ed.
, vol.43
, pp. 2907
-
-
Kato, T.1
Reed, C.A.2
-
25
-
-
1642370630
-
-
M. Boronat, P. M. Viruela and A. Corma, J. Am. Chem. Soc., 2004, 126, 3300.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 3300
-
-
Boronat, M.1
Viruela, P.M.2
Corma, A.3
-
26
-
-
33646703282
-
-
J. Hafner, L. Benco and T. Bučko, Top. Catal., 2006, 37, 41.
-
(2006)
Top. Catal.
, vol.37
, pp. 41
-
-
Hafner, J.1
Benco, L.2
Bučko, T.3
-
27
-
-
16244382566
-
-
V. Nieminen, M. Sierka, D. Y. Murzin and J. Sauer, J. Catal., 2005, 231, 393.
-
(2005)
J. Catal.
, vol.231
, pp. 393
-
-
Nieminen, V.1
Sierka, M.2
Murzin, D.Y.3
Sauer, J.4
-
28
-
-
0037467002
-
-
L. A. Clark, M. Sierka and J. Sauer, J. Am. Chem. Soc., 2003, 125, 2136.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 2136
-
-
Clark, L.A.1
Sierka, M.2
Sauer, J.3
-
29
-
-
1642494619
-
-
L. A. Clark, M. Sierka and J. Sauer, J. Am. Chem. Soc., 2004, 126, 936.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 936
-
-
Clark, L.A.1
Sierka, M.2
Sauer, J.3
-
30
-
-
33748587279
-
-
P. E. Sinclair, A. de Vries, P. Sherwood, C. R. A. Catlow and R. A. van Santen, J. Chem. Soc., Faraday Trans., 1998, 94, 3401.
-
(1998)
J. Chem. Soc., Faraday Trans.
, vol.94
, pp. 3401
-
-
Sinclair, P.E.1
De Vries, A.2
Sherwood, P.3
Catlow, C.R.A.4
Van Santen, R.A.5
-
31
-
-
0035889264
-
-
M. Boronat, C. M. Zicovich-Wilson, P. Viruela and A. Corma, J. Phys. Chem. B, 2001, 105, 11169.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 11169
-
-
Boronat, M.1
Zicovich-Wilson, C.M.2
Viruela, P.3
Corma, A.4
-
32
-
-
0006244148
-
-
K. Raghavachari, G. W. Trucks, J. A. Pople and M. Head-Gordon, Chem. Phys. Lett., 1989, 157, 479.
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
34
-
-
0347418806
-
-
F. Jousse, L. Leherte and D. P. Vercauteren, Mol. Simul., 1996, 17, 175.
-
(1996)
Mol. Simul.
, vol.17
, pp. 175
-
-
Jousse, F.1
Leherte, L.2
Vercauteren, D.P.3
-
35
-
-
0000362557
-
-
F. Blanco, G. Urbina-Villalba and M. M. R. de Agudelo, Mol. Simul., 1995, 14, 165.
-
(1995)
Mol. Simul.
, vol.14
, pp. 165
-
-
Blanco, F.1
Urbina-Villalba, G.2
De Agudelo, M.M.R.3
-
36
-
-
0034693827
-
-
L. Domokos, L. Lefferts, K. Seshan and J. A. Lercher, J. Mol. Catal. A: Chem., 2000, 162, 147.
-
(2000)
J. Mol. Catal. A: Chem.
, vol.162
, pp. 147
-
-
Domokos, L.1
Lefferts, L.2
Seshan, K.3
Lercher, J.A.4
-
37
-
-
0035741930
-
-
L. Domokos, L. Lefferts, K. Seshan and J. A. Lercher, J. Catal., 2001, 197, 68.
-
(2001)
J. Catal.
, vol.197
, pp. 68
-
-
Domokos, L.1
Lefferts, L.2
Seshan, K.3
Lercher, J.A.4
-
38
-
-
0036836729
-
-
S. van Donk, E. Bus, A. Broersma, J. H. Bitter and K. P. de Jong, Appl. Catal., A, 2002, 237, 149.
-
(2002)
Appl. Catal., A
, vol.237
, pp. 149
-
-
Van Donk, S.1
Bus, E.2
Broersma, A.3
Bitter, J.H.4
De Jong, K.P.5
-
39
-
-
4243943295
-
-
J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 1996, 77, 3865.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
40
-
-
0000160164
-
-
S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B, 1996, 54, 1703.
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
42
-
-
3743048569
-
-
G. B. Bachelet, D. R. Hamann and M. Schlüter, Phys. Rev. B, 1982, 26, 4199.
-
(1982)
Phys. Rev. B
, vol.26
, pp. 4199
-
-
Bachelet, G.B.1
Hamann, D.R.2
Schlüter, M.3
-
43
-
-
0003925486
-
-
Copyright MPI für Festkörperforschung Stuttgart 1997-2001 and IBM Corp
-
CPMD (versions 3.7.x). J. Hutter et al.; Copyright MPI für Festkörperforschung Stuttgart 1997-2001 and IBM Corp. 1990-2004.
-
(1990)
CPMD (Versions 3.7.x)
-
-
Hutter, J.1
-
45
-
-
0000539314
-
-
M. Bernasconi, G. L. Chiarotti, P. Focher, S. Scandalo, E. Tosatti and M. Parrinello, J. Phys. Chem. Solids, 1995, 56, 501.
-
(1995)
J. Phys. Chem. Solids
, vol.56
, pp. 501
-
-
Bernasconi, M.1
Chiarotti, G.L.2
Focher, P.3
Scandalo, S.4
Tosatti, E.5
Parrinello, M.6
-
46
-
-
0039209924
-
-
A. Schäfer, C. Huber and 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
-
48
-
-
4143095330
-
-
R. A. Kendall, T. H. Dunning, Jr and R. J. Harrison, J. Chem. Phys., 1992, 96, 6796.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
51
-
-
0038023343
-
-
E. J. Baerends, D. E. Ellis and P. Ros, Chem. Phys., 1973, 2, 41.
-
(1973)
Chem. Phys.
, vol.2
, pp. 41
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
52
-
-
0001202687
-
-
B. I. Dunlap, J. W. D. Connolly and J. R. Sabin, J. Chem. Phys., 1979, 71, 4993.
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 4993
-
-
Dunlap, B.I.1
Connolly, J.W.D.2
Sabin, J.R.3
-
54
-
-
20344365516
-
-
O. Vahtras, J. Almlöf and M. W. Feyereisen, Chem. Phys. Lett., 1993, 213, 514.
-
(1993)
Chem. Phys. Lett.
, vol.213
, pp. 514
-
-
Vahtras, O.1
Almlöf, J.2
Feyereisen, M.W.3
-
55
-
-
0040759177
-
-
F. Weigend, M. Häser, H. Patzelt and R. Ahlrichs, Chem. Phys. Lett., 1998, 294, 143.
-
(1998)
Chem. Phys. Lett.
, vol.294
, pp. 143
-
-
Weigend, F.1
Häser, M.2
Patzelt, H.3
Ahlrichs, R.4
-
56
-
-
0037154597
-
-
F. Weigend, A. Köhn and C. Hättig, J. Chem. Phys., 2002, 116, 3175.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 3175
-
-
Weigend, F.1
Köhn, A.2
Hättig, C.3
-
57
-
-
4243539377
-
-
R. Ahlrichs, M. Bär, M. Häser, H. Horn and C. Kölmel, Chem. Phys. Lett., 1989, 162, 165.
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
59
-
-
33748488437
-
-
U. Eichler, C. M. Kôlmel and J. Sauer, J. Comput. Chem., 1997, 18, 463.
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 463
-
-
Eichler, U.1
Kôlmel, C.M.2
Sauer, J.3
-
64
-
-
0000323669
-
-
ed. J. Grotendorst, Publication Series of the John von Neumann Institute for Computing (NIC), NIC-Directors, Research Centre Jülich, Jülich, 2nd edn
-
D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, ed. J. Grotendorst, Publication Series of the John von Neumann Institute for Computing (NIC), vol. 3, NIC-Directors, Research Centre Jülich, Jülich, 2000, 2nd edn, pp. 329-477.
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, vol.3
, pp. 329-477
-
-
Marx, D.1
Hutter, J.2
-
65
-
-
0003394271
-
-
Birmingham, UK
-
MOLPRO-a package of ab initio programs (version 2002.6). H.-J. Werner, P. J. Knowles, R. Lindh, M. Schütz, P. Celani, T. Korona, F. R. Manby, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni and T. Thorsteinsson, Birmingham, UK, 2003.
-
(2003)
MOLPRO - A Package of Ab Initio Programs (Version 2002.6)
-
-
Werner, H.-J.1
Knowles, P.J.2
Lindh, R.3
Schütz, M.4
Celani, P.5
Korona, T.6
Manby, F.R.7
Rauhut, G.8
Amos, R.D.9
Bernhardsson, A.10
Berning, A.11
Cooper, D.L.12
Deegan, M.J.O.13
Dobbyn, A.J.14
Eckert, F.15
Hampel, C.16
Hetzer, G.17
Lloyd, A.W.18
McNicholas, S.J.19
Meyer, W.20
Mura, M.E.21
Nicklass, A.22
Palmieri, P.23
Pitzer, R.24
Schumann, U.25
Stoll, H.26
Stone, A.J.27
Tarroni, R.28
Thorsteinsson, T.29
more..
-
69
-
-
0001684777
-
-
Y. Zhang, W. Pan and W. Yang, J. Chem. Phys., 1997, 107, 7921.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 7921
-
-
Zhang, Y.1
Pan, W.2
Yang, W.3
-
70
-
-
0033199846
-
-
C. Tuma, A. D. Boese and N. C. Handy, Phys. Chem. Chem. Phys., 1999, 1, 3939.
-
(1999)
Phys. Chem. Chem. Phys.
, vol.1
, pp. 3939
-
-
Tuma, C.1
Boese, A.D.2
Handy, N.C.3
-
72
-
-
0031285824
-
-
A. Halkier, H. Koch, P. Jørgensen, O. Christiansen, I. M. B. Nielsen and T. Helgaker, Theor. Chem. Acc., 1997, 97, 150.
-
(1997)
Theor. Chem. Acc.
, vol.97
, pp. 150
-
-
Halkier, A.1
Koch, H.2
Jørgensen, P.3
Christiansen, O.4
Nielsen, I.M.B.5
Helgaker, T.6
-
73
-
-
0000098578
-
-
A. Halkier, W. Klopper, T. Helgaker, P. Jørgensen and P. R. Taylor, J. Chem. Phys., 1999, 111, 9157.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 9157
-
-
Halkier, A.1
Klopper, W.2
Helgaker, T.3
Jørgensen, P.4
Taylor, P.R.5
-
76
-
-
13444270501
-
-
E. Yoda, J. N. Kondo and K. Domen, J. Phys. Chem. B, 2005, 109, 1464.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 1464
-
-
Yoda, E.1
Kondo, J.N.2
Domen, K.3
|